Thermodynamic description of the C-Ge and C-Mg systems

Directory of Open Access Journals (Sweden)

Hu B.

2010-01-01

Full Text Available The thermodynamic modeling for the C-Ge and C-Mg systems is performed by the CALPHAD method. The enthalpy of formation for Mg2C3, the experimental value of which is not available in the literature, is obtained via first-principles calculation to refine the thermodynamic modeling of the C-Mg system. A comparison of the thermodynamic calculations with the available literature data shows that the presently obtained two sets of thermodynamic parameters for the C-Ge and C-Mg systems can well describe the these two systems.

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

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.

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

Mass transport thermodynamics in nonisothermal molecular liquid mixtures

Energy Technology Data Exchange (ETDEWEB)

Semenov, Semen N [Institute for Biochemical Physics, Russian Academy of Sciences, Moscow (Russian Federation); Schimpf, M E [Department of Chemistry and Biochemistry, Boise State University, Boise, ID (United States)

2009-10-31

Mass transport in a nonisothermal binary molecular mixture is systematically discussed in terms of nonequilibrium thermodynamics, which for the first time allows a consistent and unambiguous description of the process. The thermodynamic and hydrodynamic approaches are compared, revealing that nonequilibrium thermodynamics and physicochemical hydrodynamics yield essentially the same results for molecular systems. The applicability limits for the proposed version of the thermodynamic approach are determined for large particles. (methodological notes)

Non-Equilibrium Thermodynamics of Self-Replicating Protocells

DEFF Research Database (Denmark)

Fellermann, Harold; Corominas-Murtra, Bernat; Hansen, Per Lyngs

2018-01-01

We provide a non-equilibrium thermodynamic description of the life-cycle of a droplet based, chemically feasible, system of protocells. By coupling the protocells metabolic kinetics with its thermodynamics, we demonstrate how the system can be driven out of equilibrium to ensure protocell growth...... and replication. This coupling allows us to derive the equations of evolution and to rigorously demonstrate how growth and replication life-cycle can be understood as a non-equilibrium thermodynamic cycle. The process does not appeal to genetic information or inheritance, and is based only on non......-equilibrium physics considerations. Our non-equilibrium thermodynamic description of simple, yet realistic, processes of protocell growth and replication, represents an advance in our physical understanding of a central biological phenomenon both in connection to the origin of life and for modern biology....

Thermodynamic study of selected monoterpenes II

International Nuclear Information System (INIS)

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

2014-01-01

Highlights: • (−)-Borneol, (−)-camphor, (±)-camphene, and (+)-fenchone were studied. • New thermodynamic data were measured and calculated. • Most of thermodynamic data are reported for the first time. - Abstract: A thermodynamic study of selected monoterpenes, (−)-borneol, (−)-camphor, (±)-camphene, and (+)-fenchone is presented in this work. The vapor pressure measurements were performed using the static method over the environmentally important temperature range from (238 to 308) K. Heat capacities of condensed phases were measured by Tian–Calvet calorimetry in the temperature interval from (258 to 355) K. The phase behavior was investigated by differential scanning calorimetry (DSC) from subambient temperatures up to the fusion temperatures. 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

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

Geometric Description of the Thermodynamics of the Noncommutative Schwarzschild Black Hole

Directory of Open Access Journals (Sweden)

Alexis Larrañaga

2013-01-01

Full Text Available The thermodynamics of the noncommutative Schwarzschild black hole is reformulated within the context of the recently developed formalism of geometrothermodynamics (GTD. Using a thermodynamic metric which is invariant with respect to Legendre transformations, we determine the geometry of the space of equilibrium states and show that phase transitions, which correspond to divergencies of the heat capacity, are represented geometrically as singularities of the curvature scalar. This further indicates that the curvature of the thermodynamic metric is a measure of thermodynamic interaction.

Toward thermodynamic consistency of quasiparticle picture

International Nuclear Information System (INIS)

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

2003-01-01

The purpose of the present article is to call attention to some realistic quasiparticle-based description of quark/gluon matter and its consistent implementation in thermodynamics. A simple and transparent representation of the thermodynamic consistency conditions is given. This representation allows one to review critically and systemize available phenomenological approaches to the deconfinement problem with respect to their thermodynamic consistency. Particular attention is paid to the development of a method for treating the string screening in the dense matter of unbound color charges. The proposed method yields an integrable effective pair potential that can be incorporated into the mean-field picture. The results of its application are in reasonable agreement with lattice data on the QCD thermodynamics

Canonical operator formulation of nonequilibrium thermodynamics

International Nuclear Information System (INIS)

Mehrafarin, M.

1992-09-01

A novel formulation of nonequilibrium thermodynamics is proposed which emphasises the fundamental role played by the Boltzmann constant k in fluctuations. The equivalence of this and the stochastic formulation is demonstrated. The k → 0 limit of this theory yields the classical deterministic description of nonequilibrium thermodynamics. The new formulation possesses unique features which bear two important results namely the thermodynamic uncertainty principle and the quantisation of entropy production rate. Such a theory becomes indispensable whenever fluctuations play a significant role. (author). 7 refs

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

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.

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

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.

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

Towards thermodynamical consistency of quasiparticle picture

International Nuclear Information System (INIS)

Biro, T.S.; Shanenko, A.A.; Toneev, V.D.; Research Inst. for Particle and Nuclear Physics, Hungarian Academy of Sciences, Budapest

2003-01-01

The purpose of the present article is to call attention to some realistic quasi-particle-based description of the quark/gluon matter and its consistent implementation in thermodynamics. A simple and transparent representation of the thermodynamical consistency conditions is given. This representation allows one to review critically and systemize available phenomenological approaches to the deconfinement problem with respect to their thermodynamical consistency. A particular attention is paid to the development of a method for treating the string screening in the dense matter of unbound color charges. The proposed method yields an integrable effective pair potential, which can be incorporated into the mean-field picture. The results of its application are in reasonable agreement with lattice data on the QCD thermodynamics [ru

Polyelectrolytes thermodynamics and rheology

CERN Document Server

P M, Visakh; Picó, Guillermo Alfredo

2014-01-01

This book discusses current development of theoretical models and experimental findings on the thermodynamics of polyelectrolytes. Particular emphasis is placed on the rheological description of polyelectrolyte solutions and hydrogels.

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

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.

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.

Black Hole Thermodynamics in an Undergraduate Thermodynamics Course.

Science.gov (United States)

Parker, Barry R.; McLeod, Robert J.

1980-01-01

An analogy, which has been drawn between black hole physics and thermodynamics, is mathematically broadened in this article. Equations similar to the standard partial differential relations of thermodynamics are found for black holes. The results can be used to supplement an undergraduate thermodynamics course. (Author/SK)

Quantum Thermodynamics at Strong Coupling: Operator Thermodynamic Functions and Relations

Directory of Open Access Journals (Sweden)

Jen-Tsung Hsiang

2018-05-01

Full Text Available Identifying or constructing a fine-grained microscopic theory that will emerge under specific conditions to a known macroscopic theory is always a formidable challenge. Thermodynamics is perhaps one of the most powerful theories and best understood examples of emergence in physical sciences, which can be used for understanding the characteristics and mechanisms of emergent processes, both in terms of emergent structures and the emergent laws governing the effective or collective variables. Viewing quantum mechanics as an emergent theory requires a better understanding of all this. In this work we aim at a very modest goal, not quantum mechanics as thermodynamics, not yet, but the thermodynamics of quantum systems, or quantum thermodynamics. We will show why even with this minimal demand, there are many new issues which need be addressed and new rules formulated. The thermodynamics of small quantum many-body systems strongly coupled to a heat bath at low temperatures with non-Markovian behavior contains elements, such as quantum coherence, correlations, entanglement and fluctuations, that are not well recognized in traditional thermodynamics, built on large systems vanishingly weakly coupled to a non-dynamical reservoir. For quantum thermodynamics at strong coupling, one needs to reexamine the meaning of the thermodynamic functions, the viability of the thermodynamic relations and the validity of the thermodynamic laws anew. After a brief motivation, this paper starts with a short overview of the quantum formulation based on Gelin & Thoss and Seifert. We then provide a quantum formulation of Jarzynski’s two representations. We show how to construct the operator thermodynamic potentials, the expectation values of which provide the familiar thermodynamic variables. Constructing the operator thermodynamic functions and verifying or modifying their relations is a necessary first step in the establishment of a viable thermodynamics theory for

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.

Thermodynamics in f(T Gravity with Nonminimal Coupling to Matter

Directory of Open Access Journals (Sweden)

Tahereh Azizi

2017-01-01

Full Text Available In the present paper, we study the thermodynamics behavior of the field equations for the generalized f(T gravity with arbitrary coupling between matter and the torsion scalar. In this regard, we explore the verification of the first law of thermodynamics at the apparent horizon of the Friedmann-Robertson-Walker universe in two different perspectives, namely, the nonequilibrium and equilibrium descriptions of thermodynamics. Furthermore, we investigate the validity of the second law of thermodynamics for both descriptions of this scenario with the assumption that the temperature of matter inside the horizon is similar to that of horizon.

Interphase thermodynamic bond in heterogeneous alloys: effects on alloy properties

International Nuclear Information System (INIS)

Savchenko, A.M.; Konovalov, Yu.V.; Yuferov, O.I.

2005-01-01

Inconsistency between a conventional thermodynamic description of alloys as a mechanical mixture of phases and a real alloys state as a common thermodynamic system in which there is a complicated physical-chemical phases interaction has been considered. It is supposed that in heterogeneous alloys (eutectic ones, for instance), so called interphase thermodynamic bond can become apparent due to a partial electron levels splitting under phase interaction. Thermodynamic description of phase equilibrium in alloys is proposed taking into account a thermodynamic bond for the system with phase diagram of eutectic type, and methods of the value of this bond estimation are presented. Experimental evidence (Al-Cu-Si, Al-Si-Mg-Cu, U-Mo + Al) of the effect of interphase thermodynamic bond on temperature and enthalpy of melting of alloys are produced as well as possibility of its effects on alloys electrical conduction, strength, heat and corrosion resistance is substantiated theoretically [ru

Description of quantum coherence in thermodynamic processes requires constraints beyond free energy

Science.gov (United States)

Lostaglio, Matteo; Jennings, David; Rudolph, Terry

2015-03-01

Recent studies have developed fundamental limitations on nanoscale thermodynamics, in terms of a set of independent free energy relations. Here we show that free energy relations cannot properly describe quantum coherence in thermodynamic processes. By casting time-asymmetry as a quantifiable, fundamental resource of a quantum state, we arrive at an additional, independent set of thermodynamic constraints that naturally extend the existing ones. These asymmetry relations reveal that the traditional Szilárd engine argument does not extend automatically to quantum coherences, but instead only relational coherences in a multipartite scenario can contribute to thermodynamic work. We find that coherence transformations are always irreversible. Our results also reveal additional structural parallels between thermodynamics and the theory of entanglement.

A thermodynamic assessment of the La-Al system

International Nuclear Information System (INIS)

Yin, F.; Su, X.; Li, Z.; Huang, M.; Shi, Y.

2000-01-01

The optimized descriptions of the phase diagram and thermodynamic properties of the La-Al system have been obtained from experimental thermodynamic and phase diagram data by means of the computer program thermo-calc based on the least squares method, using models for the Gibbs energy of individual phases. The system contains six intermetallic compounds. A consistent set of thermodynamic parameters was derived. Optimized and experimental data are in good agreement (orig.)

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...

Description of quantum coherence in thermodynamic processes requires constraints beyond free energy

Science.gov (United States)

Lostaglio, Matteo; Jennings, David; Rudolph, Terry

2015-01-01

Recent studies have developed fundamental limitations on nanoscale thermodynamics, in terms of a set of independent free energy relations. Here we show that free energy relations cannot properly describe quantum coherence in thermodynamic processes. By casting time-asymmetry as a quantifiable, fundamental resource of a quantum state, we arrive at an additional, independent set of thermodynamic constraints that naturally extend the existing ones. These asymmetry relations reveal that the traditional Szilárd engine argument does not extend automatically to quantum coherences, but instead only relational coherences in a multipartite scenario can contribute to thermodynamic work. We find that coherence transformations are always irreversible. Our results also reveal additional structural parallels between thermodynamics and the theory of entanglement. PMID:25754774

Quantum thermodynamics. Emergence of thermodynamic behavior within composite quantum systems. 2. ed.

International Nuclear Information System (INIS)

Gemmer, Jochen; Michel, M.; Mahler, Guenter

2009-01-01

This introductory text treats thermodynamics as an incomplete description of quantum systems with many degrees of freedom. Its main goal is to show that the approach to equilibrium -with equilibrium characterized by maximum ignorance about the open system of interest- neither requires that many particles nor is the precise way of partitioning, relevant for the salient features of equilibrium and equilibration. Furthermore, the text depicts that it is indeed quantum effects that are at work in bringing about thermodynamic behavior of modest-sized open systems, thus making Von Neumann's concept of entropy appear much more widely useful than sometimes feared, far beyond truly macroscopic systems in equilibrium. This significantly revised and expanded second edition pays more attention to the growing number of applications, especially non-equilibrium phenomena and thermodynamic processes of the nano-domain. In addition, to improve readability and reduce unneeded technical details, a large portion of this book has been thoroughly rewritten. (orig.)

Thermodynamics of Crystalline States

CERN Document Server

Fujimoto, Minoru

2010-01-01

Thermodynamics is a well-established discipline of physics for properties of matter in thermal equilibrium surroundings. Applying to crystals, however, the laws encounter undefined properties of crystal lattices, which therefore need to be determined for a clear and well-defined description of crystalline states. Thermodynamics of Crystalline States explores the roles played by order variables and dynamic lattices in crystals in a wholly new way. This book is divided into three parts. The book begins by clarifying basic concepts for stable crystals. Next, binary phase transitions are discussed to study collective motion of order variables, as described mostly as classical phenomena. In the third part, the multi-electron system is discussed theoretically, as a quantum-mechanical example, for the superconducting state in metallic crystals. Throughout the book, the role played by the lattice is emphasized and examined in-depth. Thermodynamics of Crystalline States is an introductory treatise and textbook on meso...

Thermodynamic approach to rheological modeling and simulations at the configuration space level of description

NARCIS (Netherlands)

Jongschaap, R.J.J.; Denneman, A.I.M.; Denneman, A.I.M.; Conrads, W.

1997-01-01

The so-called matrix model is a general thermodynamic framework for microrheological modeling. This model has already been proven to be applicable for a wide class of systems, in particular to models formulated at the configuration tensor level of description. For models formulated at the

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

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

Quantum thermodynamics of nanoscale steady states far from equilibrium

Science.gov (United States)

Taniguchi, Nobuhiko

2018-04-01

We develop an exact quantum thermodynamic description for a noninteracting nanoscale steady state that couples strongly with multiple reservoirs. We demonstrate that there exists a steady-state extension of the thermodynamic function that correctly accounts for the multiterminal Landauer-Büttiker formula of quantum transport of charge, energy, or heat via the nonequilibrium thermodynamic relations. Its explicit form is obtained for a single bosonic or fermionic level in the wide-band limit, and corresponding thermodynamic forces (affinities) are identified. Nonlinear generalization of the Onsager reciprocity relations are derived. We suggest that the steady-state thermodynamic function is also capable of characterizing the heat current fluctuations of the critical transport where the thermal fluctuations dominate. Also, the suggested nonequilibrium steady-state thermodynamic relations seemingly persist for a spin-degenerate single level with local interaction.

Thermodynamic description of the Al-Cu-Mg-Mn-Si quinary system and its application to solidification simulation

International Nuclear Information System (INIS)

Chang, Keke; Liu, Shuhong; Zhao, Dongdong; Du, Yong; Zhou, Liangcai; Chen, Li

2011-01-01

By means of the first-principles calculations, the enthalpy of formation for the quaternary phase in the Al-Cu-Mg-Si system was computed. A set of self-consistent thermodynamic parameters for the Al-Cu-Mg-Si and Al-Cu-Mn-Si systems was then obtained using CALPHAD approach taking into account the reliable experimental data and the first-principles calculations. The thermodynamic database for the Al-Cu-Mg-Mn-Si system was developed based on the constituent binary, ternary, and quaternary systems. Comprehensive comparisons between the calculated and measured phase diagrams and invariant reactions showed that the experimental information was satisfactorily accounted for by the present thermodynamic description. The obtained database was used to describe the solidification behavior of Al alloys B319.1 (90.2Al-6Si-3.5Cu-0.3Mg, in wt.%) and B319.1 + xMn (x = 0.5-2, in wt.%) under Gulliver-Scheil non-equilibrium condition. The reliability of the present thermodynamic database was also verified by the good agreement between calculation and experiment for Gulliver-Scheil non-equilibrium solidification.

The Thermodynamic Machinery of Life

CERN Document Server

Kurzynski, Michal

2006-01-01

Living organisms are open thermodynamic systems whose functional structure has developed and been kinetically frozen during the historical process of biological evolution. A thermodynamics of both nonequilibrium and complex systems is needed for their description. In this book, the foundations of such a thermodynamics are presented. Biological processes at the cellular level are considered as coupled chemical reactions and transport processes across internal and the cytoplasmic membrane. All these processes are catalyzed by specific enzymes hence the kinetics of enzymatic catalysis and its control are described here in detail. The coupling of several processes through a common enzyme is considered in the context of free energy or signal transduction. Special attention is paid to evidence for a rich stochastic internal dynamics of native proteins and its possible role in the control of enzyme activity and in the action of biological molecular machines.

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...

Thermodynamics in f(R,T) theory of gravity

International Nuclear Information System (INIS)

Sharif, M.; Zubair, M.

2012-01-01

A non-equilibrium picture of thermodynamics is discussed at the apparent horizon of FRW universe in f(R,T) gravity, where R is the Ricci scalar and T is the trace of the energy-momentum tensor. We take two forms of the energy-momentum tensor of dark components and demonstrate that equilibrium description of thermodynamics is not achievable in both cases. We check the validity of the first and second law of thermodynamics in this scenario. It is shown that the Friedmann equations can be expressed in the form of first law of thermodynamics T h dS' h +T h d jmath S' = −dE'+W'dV, where d jmath S' is the entropy production term. Finally, we conclude that the second law of thermodynamics holds both in phantom and non-phantom phases

Thermodynamics of perfect fluids from scalar field theory

CERN Document Server

Ballesteros, Guillermo; Pilo, Luigi

2016-01-01

The low-energy dynamics of relativistic continuous media is given by a shift-symmetric effective theory of four scalar fields. These scalars describe the embedding in spacetime of the medium and play the role of Stuckelberg fields for spontaneously broken spatial and time translations. Perfect fluids are selected imposing a stronger symmetry group or reducing the field content to a single scalar. We explore the relation between the field theory description of perfect fluids to thermodynamics. By drawing the correspondence between the allowed operators at leading order in derivatives and the thermodynamic variables, we find that a complete thermodynamic picture requires the four Stuckelberg fields. We show that thermodynamic stability plus the null energy condition imply dynamical stability. We also argue that a consistent thermodynamic interpretation is not possible if any of the shift symmetries is explicitly broken.

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...

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.

Thermodynamic modeling of the U–Zr system – A revisit

International Nuclear Information System (INIS)

Xiong, Wei; Xie, Wei; Shen, Chao; Morgan, Dane

2013-01-01

Graphical abstract: Display Omitted -- Abstract: A new thermodynamic description of the U–Zr system is developed using the CALPHAD (CALculation of PHAse Diagrams) method with the aid of ab initio calculations. Thermodynamic properties, such as heat capacity, activities, and enthalpy of mixing, are well predicted using the improved thermodynamic description in this work. The model-predicted enthalpies of formation for the bcc and δ phases are in good agreement with the results from DFT + U ab initio calculations. The calculations in this work show better agreements with experimental data comparing with the previous assessments. Using the integrated method of ab initio and CALPHAD modeling, an unexpected relation between the enthalpy of formation of the δ phase and energy of Zr with hexagonal structure is revealed and the model improved by fitting these energies together. The present work has demonstrated that ab initio calculations can help support a successful thermodynamic assessment of actinide systems, for which the thermodynamic properties are often difficult to measure

On the application of thermodynamics of corrosion for service life design of concrete structures

DEFF Research Database (Denmark)

Küter, Andre; Geiker, Mette Rica; Møller, Per

2010-01-01

There are unexploited possibilities in the application of thermodynamics of corrosion for service life design (SLD) of concrete structures. Thermodynamics provides means for insightful descriptions of corrosion mechanisms and of corrosion protection mechanisms. Strategies for corrosion protection...... of the application of thermodynamics for SLD and gives examples of two applications: description of corrosion processes and design of countermeasures. Emphasis is set on chloride induced corrosion....... can be based on thermodynamically consistent corrosion mechanisms and evaluation of existing and design of new countermeasures can be performed using thermodynamics. Similarly, materials concepts for embedded electrodes can be designed using thermodynamics. The present paper provides a brief outline...

Thermodynamic modelling of alkali-activated slag cements

International Nuclear Information System (INIS)

Myers, Rupert J.; Lothenbach, Barbara; Bernal, Susan A.; Provis, John L.

2015-01-01

Highlights: • A thermodynamic modelling analysis of alkali-activated slag cements is presented. • Thermodynamic database describes zeolites, alkali carbonates, C–(N–)A–S–H gel. • Updated thermodynamic model for Mg–Al layered double hydroxides. • Description of phase assemblages in Na 2 SiO 3 - and Na 2 CO 3 -activated slag cements. • Phase diagrams for NaOH-activated and Na 2 SiO 3 -activated slag cements are simulated. - Abstract: This paper presents a thermodynamic modelling analysis of alkali-activated slag-based cements, which are high performance and potentially low-CO 2 binders relative to Portland cement. The thermodynamic database used here contains a calcium (alkali) aluminosilicate hydrate ideal solid solution model (CNASH-ss), alkali carbonate and zeolite phases, and an ideal solid solution model for a hydrotalcite-like Mg–Al layered double hydroxide phase. Simulated phase diagrams for NaOH- and Na 2 SiO 3 -activated slag-based cements demonstrate the high stability of zeolites and other solid phases in these materials. Thermodynamic modelling provides a good description of the chemical compositions and types of phases formed in Na 2 SiO 3 -activated slag cements over the most relevant bulk chemical composition range for these cements, and the simulated volumetric properties of the cement paste are consistent with previously measured and estimated values. Experimentally determined and simulated solid phase assemblages for Na 2 CO 3 -activated slag cements were also found to be in good agreement. These results can be used to design the chemistry of alkali-activated slag-based cements, to further promote the uptake of this technology and valorisation of metallurgical slags

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

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...

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

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

Thermodynamics of a periodically driven qubit

Science.gov (United States)

Donvil, Brecht

2018-04-01

We present a new approach to the open system dynamics of a periodically driven qubit in contact with a temperature bath. We are specifically interested in the thermodynamics of the qubit. It is well known that by combining the Markovian approximation with Floquet theory it is possible to derive a stochastic Schrödinger equation in for the state of the qubit. We follow here a different approach. We use Floquet theory to embed the time-non autonomous qubit dynamics into time-autonomous yet infinite dimensional dynamics. We refer to the resulting infinite dimensional system as the dressed-qubit. Using the Markovian approximation we derive the stochastic Schrödinger equation for the dressed-qubit. The advantage of our approach is that the jump operators are ladder operators of the Hamiltonian. This simplifies the formulation of the thermodynamics. We use the thermodynamics of the infinite dimensional system to recover the thermodynamical description for the driven qubit. We compare our results with the existing literature and recover the known results.

Unifying mechanical and thermodynamic descriptions across the thioredoxin protein family.

Science.gov (United States)

Mottonen, James M; Xu, Minli; Jacobs, Donald J; Livesay, Dennis R

2009-05-15

We compare various predicted mechanical and thermodynamic properties of nine oxidized thioredoxins (TRX) using a Distance Constraint Model (DCM). The DCM is based on a nonadditive free energy decomposition scheme, where entropic contributions are determined from rigidity and flexibility of structure based on distance constraints. We perform averages over an ensemble of constraint topologies to calculate several thermodynamic and mechanical response functions that together yield quantitative stability/flexibility relationships (QSFR). Applied to the TRX protein family, QSFR metrics display a rich variety of similarities and differences. In particular, backbone flexibility is well conserved across the family, whereas cooperativity correlation describing mechanical and thermodynamic couplings between the residue pairs exhibit distinctive features that readily standout. The diversity in predicted QSFR metrics that describe cooperativity correlation between pairs of residues is largely explained by a global flexibility order parameter describing the amount of intrinsic flexibility within the protein. A free energy landscape is calculated as a function of the flexibility order parameter, and key values are determined where the native-state, transition-state, and unfolded-state are located. Another key value identifies a mechanical transition where the global nature of the protein changes from flexible to rigid. The key values of the flexibility order parameter help characterize how mechanical and thermodynamic response is linked. Variation in QSFR metrics and key characteristics of global flexibility are related to the native state X-ray crystal structure primarily through the hydrogen bond network. Furthermore, comparison of three TRX redox pairs reveals differences in thermodynamic response (i.e., relative melting point) and mechanical properties (i.e., backbone flexibility and cooperativity correlation) that are consistent with experimental data on thermal stabilities

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.

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)

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

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.

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

Thermodynamic behavior of particular f(R,T)-gravity models

International Nuclear Information System (INIS)

Sharif, M.; Zubair, M.

2013-01-01

We investigate the thermodynamics at the apparent horizon of the FRW universe in f(R, T) theory in the nonequilibrium description. The laws of thermodynamics are discussed for two particular models of the f(R, T) theory. The first law of thermodynamics is expressed in the form of the Clausius relation T h dS-circumflex h = δ Q , where δQ is the energy flux across the horizon and dS-circumflex is the entropy production term. Furthermore, the conditions for the generalized second law of thermodynamics to be preserved are established with the constraints of positive temperature and attractive gravity. We illustrate our results for some concrete models in this theory

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

Correlation of thermodynamics and grain growth kinetics in nanocrystalline metals

International Nuclear Information System (INIS)

Song Xiaoyan; Zhang Jiuxing; Li Lingmei; Yang Keyong; Liu Guoquan

2006-01-01

We investigated the correlation of thermodynamics and grain growth kinetics of nanocrystalline metals both theoretically and experimentally. A model was developed to describe the thermodynamic properties of nanograin boundaries, which could give reliable predictions in the destabilization characteristics of nanograin structures and the slowing down of grain growth kinetics at a constant temperature. Both the temperature-varying and isothermal nanograin growth behaviors in pure nanocrystalline Co were studied to verify the thermodynamic predictions. The experimental results showing that discontinuous nanograin growth takes place at a certain temperature and grain growth rate decreases monotonically with time confirm our thermodynamics-based description of nanograin growth characteristics. Therefore, we propose a thermodynamic viewpoint to explain the deviation of grain growth kinetics in nanocrystalline metals from those of polycrystalline materials

A New Perspective on Thermodynamics

CERN Document Server

Lavenda, Bernard H

2010-01-01

Dr. Bernard H. Lavenda has written A New Perspective on Thermodynamics to combine an old look at thermodynamics with a new foundation. The book presents a historical perspective, which unravels the current presentation of thermodynamics found in standard texts, and which emphasizes the fundamental role that Carnot played in the development of thermodynamics. A New Perspective on Thermodynamics will: Chronologically unravel the development of the principles of thermodynamics and how they were conceived by their discoverers Bring the theory of thermodynamics up to the present time and indicate areas of further development with the union of information theory and the theory of means and their inequalities. New areas include nonextensive thermodynamics, the thermodynamics of coding theory, multifractals, and strange attractors. Reintroduce important, yet nearly forgotten, teachings of N.L. Sardi Carnot Highlight conceptual flaws in timely topics such as endoreversible engines, finite-time thermodynamics, geometri...

Contact symmetries and Hamiltonian thermodynamics

International Nuclear Information System (INIS)

Bravetti, A.; Lopez-Monsalvo, C.S.; Nettel, F.

2015-01-01

It has been shown that contact geometry is the proper framework underlying classical thermodynamics and that thermodynamic fluctuations are captured by an additional metric structure related to Fisher’s Information Matrix. In this work we analyse several unaddressed aspects about the application of contact and metric geometry to thermodynamics. We consider here the Thermodynamic Phase Space and start by investigating the role of gauge transformations and Legendre symmetries for metric contact manifolds and their significance in thermodynamics. Then we present a novel mathematical characterization of first order phase transitions as equilibrium processes on the Thermodynamic Phase Space for which the Legendre symmetry is broken. Moreover, we use contact Hamiltonian dynamics to represent thermodynamic processes in a way that resembles the classical Hamiltonian formulation of conservative mechanics and we show that the relevant Hamiltonian coincides with the irreversible entropy production along thermodynamic processes. Therefore, we use such property to give a geometric definition of thermodynamically admissible fluctuations according to the Second Law of thermodynamics. Finally, we show that the length of a curve describing a thermodynamic process measures its entropy production

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.

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

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

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

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

Fluctuating Thermodynamics for Biological Processes

Science.gov (United States)

Ham, Sihyun

Because biomolecular processes are largely under thermodynamic control, dynamic extension of thermodynamics is necessary to uncover the mechanisms and driving factors of fluctuating processes. The fluctuating thermodynamics technology presented in this talk offers a practical means for the thermodynamic characterization of conformational dynamics in biomolecules. The use of fluctuating thermodynamics has the potential to provide a comprehensive picture of fluctuating phenomena in diverse biological processes. Through the application of fluctuating thermodynamics, we provide a thermodynamic perspective on the misfolding and aggregation of the various proteins associated with human diseases. In this talk, I will present the detailed concepts and applications of the fluctuating thermodynamics technology for elucidating biological processes. This work was supported by Samsung Science and Technology Foundation under Project Number SSTF-BA1401-13.

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

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...

Thermodynamic modeling of the Sr-Co-Fe-O system

DEFF Research Database (Denmark)

Zhang, Wei Wei; Povoden-Karadeniz, Erwin; Chen, Ming

2016-01-01

This paper reviews and assesses phase equilibria and thermodynamic properties of phases in the Sr-Co-Fe-O system, with a focus on oxides, especially the SrCo1 - xFexO3 - δ perovskite. In our work, the SrCo1 - xFexO3 - δ perovskite was modeled with a three-sublattice model, where the three...... sublattices correspond to the A, B and oxygen sites in an ABO3 perovskite, respectively. A number of other important ternary oxide phases in Sr-Co-O and Sr-Co-Fe-O were also considered. Available thermodynamic and phase diagram data were carefully assessed. A thermodynamic description of Sr-Co-O was derived...... using the CALPHAD approach and was further extrapolated to that of Sr-Co-Fe-O. The thermodynamic database of Sr-Co-Fe-O established in this work allows for calculating phase diagrams, thermodynamic properties, cation distribution and defect chemistry properties, and therefore enables material...

Large-deviation principles, stochastic effective actions, path entropies, and the structure and meaning of thermodynamic descriptions

International Nuclear Information System (INIS)

Smith, Eric

2011-01-01

The meaning of thermodynamic descriptions is found in large-deviations scaling (Ellis 1985 Entropy, Large Deviations, and Statistical Mechanics (New York: Springer); Touchette 2009 Phys. Rep. 478 1-69) of the probabilities for fluctuations of averaged quantities. The central function expressing large-deviations scaling is the entropy, which is the basis both for fluctuation theorems and for characterizing the thermodynamic interactions of systems. Freidlin-Wentzell theory (Freidlin and Wentzell 1998 Random Perturbations in Dynamical Systems 2nd edn (New York: Springer)) provides a quite general formulation of large-deviations scaling for non-equilibrium stochastic processes, through a remarkable representation in terms of a Hamiltonian dynamical system. A number of related methods now exist to construct the Freidlin-Wentzell Hamiltonian for many kinds of stochastic processes; one method due to Doi (1976 J. Phys. A: Math. Gen. 9 1465-78; 1976 J. Phys. A: Math. Gen. 9 1479) and Peliti (1985 J. Physique 46 1469; 1986 J. Phys. A: Math. Gen. 19 L365, appropriate to integer counting statistics, is widely used in reaction-diffusion theory. Using these tools together with a path-entropy method due to Jaynes (1980 Annu. Rev. Phys. Chem. 31 579-601), this review shows how to construct entropy functions that both express large-deviations scaling of fluctuations, and describe system-environment interactions, for discrete stochastic processes either at or away from equilibrium. A collection of variational methods familiar within quantum field theory, but less commonly applied to the Doi-Peliti construction, is used to define a 'stochastic effective action', which is the large-deviations rate function for arbitrary non-equilibrium paths. We show how common principles of entropy maximization, applied to different ensembles of states or of histories, lead to different entropy functions and different sets of thermodynamic state variables. Yet the relations among all these levels of

Thermodynamic calculation on the stability of (Fe,Mn)3AlC carbide in high aluminum steels

International Nuclear Information System (INIS)

Chin, Kwang-Geun; Lee, Hyuk-Joong; Kwak, Jai-Hyun; Kang, Jung-Yoon; Lee, Byeong-Joo

2010-01-01

A CALPHAD type thermodynamic description for the Fe-Mn-Al-C quaternary system has been constructed by combining a newly assessed Mn-Al-C ternary description and a partly modified Fe-Al-C description to an existing thermodynamic database for steels. A special attention was paid to reproduce experimentally reported phase stability of κ carbide in high Al and high Mn steels. This paper demonstrates that the proposed thermodynamic description makes it possible to predict phase equilibria in corresponding alloys with a practically acceptable accuracy. The applicability of the thermodynamic calculation is also demonstrated for the interpretation of microstructural and constitutional evolution during industrial processes for high Al steels.

Statistical mechanics and the foundations of thermodynamics

International Nuclear Information System (INIS)

Martin-Loef, A.

1979-01-01

These lectures are designed as an introduction to classical statistical mechanics and its relation to thermodynamics. They are intended to bridge the gap between the treatment of the subject in physics text books and the modern presentations of mathematically rigorous results. We shall first introduce the probability distributions, ensembles, appropriate for describing systems in equilibrium and consider some of their basic physical applications. We also discuss the problem of approach to equilibrium and how irreversibility comes into the dynamics. We then give a detailed description of how the law of large numbers for macrovariables in equilibrium is derived from the fact that entropy is an extensive quantity in the thermodynamic limit. We show in a natural way how to split the energy changes in an thermodynamical process into work and heat leading to a derivation of the first and second laws of thermodynamics from the rules of thermodynamical equilibrium. We have elaborated this part in detail because we feel it is quite satisfactory, that the establishment of the limit of thermodynamic functions as achieved in the modern development of the mathematical aspects of statistical mechanics allows a more general and logically clearer presentation of the bases of thermodynamics. We close these lectures by presenting the basic facts about fluctuation theory. The treatment aims to be reasonably self-contained both concerning the physics and mathematics needed. No knowledge of quantum mechanics is presupposed. Since we spent a large part on mathematical proofs and give many technical facts these lectures are probably most digestive for the mathematically inclined reader who wants to understand the physics of the subject. (HJ)

Thermodynamic modeling of the Ti-Al-Cr ternary system

International Nuclear Information System (INIS)

Chen Leyi; Qiu Aitao; Liu Lanjie; Jiang Ming; Lu Xionggang; Li Chonghe

2011-01-01

Research highlights: → The full experimental results of the Ti-Al-Cr ternary system and its sub-binary systems are reviewed and analysed in detail. → Based on the latest thermodynamic assessments of the Ti-Al, Ti-Cr and Al-Cr systems and the ternary experimental data in literature, the thermodynamic parameters of the Ti-Al-Cr ternary system are fully assessed by the Calphad method. → The transformation of disorder to order (bcc a 2 to B2) and the new ternary compound L 12T i 25 Cr 8 Al 67 are considered in this work. - Abstract: The Ti-Al-Cr ternary system is one of the most important systems to studying the titanium alloys. Some experimental data of this ternary system are available and a few partial thermodynamic assessments are reported. However, no full thermodynamic descriptions were published. In this study, the previous work on the Ti-Al-Cr system and its related binary systems are reviewed. Based on the thermodynamic descriptions of the Ti-Al, Ti-Cr and Al-Cr systems and the ternary experimental data in literature, the Ti-Al-Cr ternary system is assessed by means of the Calphad method. Several isothermal sections from 1073 K to 1573 K and some invariant reactions are calculated, which are in good agreement with the most of the experimental results.

Gravity as a thermodynamic phenomenon

OpenAIRE

Moustos, Dimitris

2017-01-01

The analogy between the laws of black hole mechanics and the laws of thermodynamics led Bekenstein and Hawking to argue that black holes should be considered as real thermodynamic systems that are characterised by entropy and temperature. Black hole thermodynamics indicates a deeper connection between thermodynamics and gravity. We review and examine in detail the arguments that suggest an interpretation of gravity itself as a thermodynamic theory.

Constitution and thermodynamics of Pt-La alloys

International Nuclear Information System (INIS)

Reimann, S.; Schaller, H.-J.

2006-01-01

A complete set of thermodynamic functions was determined for the Pt-La system from electromotive force measurements on galvanic cells in the temperature range from 923 to 1073 K using CaF 2 single crystals as solid electrolytes. The phases on the platinum-rich side show pronounced negative deviations from ideal mixing behaviour; at 1073 K and infinite dilution, for instance, the relative partial excess Gibbs energy of La was determined to be -315 kJ/mol. Two effects are discussed to account for the deviations from ideal mixing behaviour: the transfer of the valence electrons of La to the electron gas of the alloy and the lattice distortion brought about by the size difference of the components. The phase relations were investigated by means of thermal, and X-ray analyses. The thermodynamic description of the system was optimized using experimental data from the present thermodynamic and phase diagram work. The calculated thermodynamic functions as well as the calculated phase diagram turned out to be in excellent accordance with the experimental results

Thermodynamic assessment of the palladium-tellurium (Pd-Te) system

International Nuclear Information System (INIS)

Gosse, S.; Gueneau, C.

2011-01-01

Among the fission products formed in nuclear fuels, the platinum-group metal palladium and the chalcogen element tellurium exhibit strong interaction. It is therefore of interest to be able to predict the chemical equilibria involving the Pd and Te fission products. A thermodynamic assessment is carried out using the Calphad (Calculation of Phase Diagram) method to investigate the behaviour of Pd-Te alloy system in nuclear fuels under irradiation and under waste disposal conditions. The Pd-Te binary description was optimized using experimental data found in literature including thermodynamic properties and phase diagram data. To validate the calculated phase diagram and thermodynamic properties, the results are compared with data from the literature. Both calculated and experimental phase diagrams and thermodynamic properties are in good agreement in the whole Pd-Te composition range. (authors)

Thermodynamic and structural characteristics of cement minerals at elevated temperature

International Nuclear Information System (INIS)

Bruton, C.J.; Meike, A.; Viani, B.E.; Martin, S.; Phillips, B.L.

1994-05-01

We have instituted an experimental and including program designed to elucidate the structural and thermodynamic response of cement minerals to elevated temperature. Components of the program involve: (a) synthesis of hydrated Ca-silicates; (b) structural analysis of cement phases induced by heating and dehydration/rehydration; (c) mechanistic and thermodynamic descriptions of the hydration/dehydration behavior of hydrated Ca-silicates as a function of temperature, pressure and relative humidity; (d) study of naturally occurring hydrated Ca-silicates; and (e) measurements of thermodynamic data for hydrated Ca-silicates

Thermodynamic modeling of the Mg-Al-Ca system

Energy Technology Data Exchange (ETDEWEB)

Janz, A.; Groebner, J. [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany); Cao, H.; Zhu, J.; Chang, Y.A. [Department of Materials Science and Engineering, University of Wisconsin, 1509 University Ave., Madison, WI 53706 (United States); Schmid-Fetzer, R. [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany)], E-mail: schmid-fetzer@tu-clausthal.de

2009-02-15

A thermodynamic model has been developed that provides a quantitative description for a wide area of the Mg-Al-Ca system. All available experimental data plus new key experiments using differential scanning calorimetry/differential thermal analysis have been considered to create a dataset which reproduces the primary crystallizing phases, the extensive ternary solubilities of binary phases and the ternary C36 Laves phase. This enables validated thermodynamic calculations in various areas of this ternary system.

Statistical thermodynamics understanding the properties of macroscopic systems

CERN Document Server

Fai, Lukong Cornelius

2012-01-01

Basic Principles of Statistical PhysicsMicroscopic and Macroscopic Description of StatesBasic PostulatesGibbs Ergodic AssumptionGibbsian EnsemblesExperimental Basis of Statistical MechanicsDefinition of Expectation ValuesErgodic Principle and Expectation ValuesProperties of Distribution FunctionRelative Fluctuation of an Additive Macroscopic ParameterLiouville TheoremGibbs Microcanonical EnsembleMicrocanonical Distribution in Quantum MechanicsDensity MatrixDensity Matrix in Energy RepresentationEntropyThermodynamic FunctionsTemperatureAdiabatic ProcessesPressureThermodynamic IdentityLaws of Th

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

Thermodynamic fluctuations within the Gibbs and Einstein approaches

International Nuclear Information System (INIS)

Rudoi, Yurii G; Sukhanov, Alexander D

2000-01-01

A comparative analysis of the descriptions of fluctuations in statistical mechanics (the Gibbs approach) and in statistical thermodynamics (the Einstein approach) is given. On this basis solutions are obtained for the Gibbs and Einstein problems that arise in pressure fluctuation calculations for a spatially limited equilibrium (or slightly nonequilibrium) macroscopic system. A modern formulation of the Gibbs approach which allows one to calculate equilibrium pressure fluctuations without making any additional assumptions is presented; to this end the generalized Bogolyubov - Zubarev and Hellmann - Feynman theorems are proved for the classical and quantum descriptions of a macrosystem. A statistical version of the Einstein approach is developed which shows a fundamental difference in pressure fluctuation results obtained within the context of two approaches. Both the 'genetic' relation between the Gibbs and Einstein approaches and the conceptual distinction between their physical grounds are demonstrated. To illustrate the results, which are valid for any thermodynamic system, an ideal nondegenerate gas of microparticles is considered, both classically and quantum mechanically. Based on the results obtained, the correspondence between the micro- and macroscopic descriptions is considered and the prospects of statistical thermodynamics are discussed. (reviews of topical problems)

Towards a common thermodynamic database for speciation models

International Nuclear Information System (INIS)

Lee, J. van der; Lomenech, C.

2004-01-01

Bio-geochemical speciation models and reactive transport models are reaching an operational stage, allowing simulation of complex dynamic experiments and description of field observations. For decades, the main focus has been on model performance but at present, the availability and reliability of thermodynamic data is the limiting factor of the models. Thermodynamic models applied to real and complex geochemical systems require much more extended thermodynamic databases with many minerals, colloidal phases, humic and fulvic acids, cementitious phases and (dissolved) organic complexing agents. Here we propose a methodological approach to achieve, ultimately, a common, operational database including the reactions and constants of these phases. Provided they are coherent with the general thermodynamic laws, sorption reactions are included as well. We therefore focus on sorption reactions and parameter values associated with specific sorption models. The case of sorption on goethite has been used to illustrate the way the methodology handles the problem of inconsistency and data quality. (orig.)

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.

Thermodynamic forces in coarse-grained simulations

Science.gov (United States)

Noid, William

Atomically detailed molecular dynamics simulations have profoundly advanced our understanding of the structure and interactions in soft condensed phases. Nevertheless, despite dramatic advances in the methodology and resources for simulating atomically detailed models, low-resolution coarse-grained (CG) models play a central and rapidly growing role in science. CG models not only empower researchers to investigate phenomena beyond the scope of atomically detailed simulations, but also to precisely tailor models for specific phenomena. However, in contrast to atomically detailed simulations, which evolve on a potential energy surface, CG simulations should evolve on a free energy surface. Therefore, the forces in CG models should reflect the thermodynamic information that has been eliminated from the CG configuration space. As a consequence of these thermodynamic forces, CG models often demonstrate limited transferability and, moreover, rarely provide an accurate description of both structural and thermodynamic properties. In this talk, I will present a framework that clarifies the origin and impact of these thermodynamic forces. Additionally, I will present computational methods for quantifying these forces and incorporating their effects into CG MD simulations. As time allows, I will demonstrate applications of this framework for liquids, polymers, and interfaces. We gratefully acknowledge the support of the National Science Foundation via CHE 1565631.

Chemical Thermodynamics Vol. 12 - Chemical Thermodynamics of tin

International Nuclear Information System (INIS)

Gamsjaeger, Heinz; GAJDA, Tamas; Sangster, James; Saxena, Surendra K.; Voigt, Wolfgang; Perrone, Jane

2012-01-01

This is the 12th volume of a series of expert reviews of the chemical thermodynamics of key chemical elements in nuclear technology and waste management. This volume is devoted to the inorganic species and compounds of tin. The tables contained in Chapters III and IV list the currently selected thermodynamic values within the NEA TDB Project. The database system developed at the NEA Data Bank, see Section II.6, assures consistency among all the selected and auxiliary data sets. The recommended thermodynamic data are the result of a critical assessment of published information. The values in the auxiliary data set, see Tables IV-1 and IV-2, have been adopted from CODATA key values or have been critically reviewed in this or earlier volumes of the series

Nonequilibrium thermodynamics and information theory: basic concepts and relaxing dynamics

International Nuclear Information System (INIS)

Altaner, Bernhard

2017-01-01

Thermodynamics is based on the notions of energy and entropy. While energy is the elementary quantity governing physical dynamics, entropy is the fundamental concept in information theory. In this work, starting from first principles, we give a detailed didactic account on the relations between energy and entropy and thus physics and information theory. We show that thermodynamic process inequalities, like the second law, are equivalent to the requirement that an effective description for physical dynamics is strongly relaxing. From the perspective of information theory, strongly relaxing dynamics govern the irreversible convergence of a statistical ensemble towards the maximally non-commital probability distribution that is compatible with thermodynamic equilibrium parameters. In particular, Markov processes that converge to a thermodynamic equilibrium state are strongly relaxing. Our framework generalizes previous results to arbitrary open and driven systems, yielding novel thermodynamic bounds for idealized and real processes. (paper)

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.

Thermodynamic calculation on the stability of (Fe,Mn){sub 3}AlC carbide in high aluminum steels

Energy Technology Data Exchange (ETDEWEB)

Chin, Kwang-Geun [Automotive Steel Products Research Group, POSCO Technical Research Laboratories, POSCO, Jeonnam 545-090 (Korea, Republic of); School of Materials Science and Engineering, Pusan National University, Pusan, 609-735 (Korea, Republic of); Lee, Hyuk-Joong [Department of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang 790-784 (Korea, Republic of); Kwak, Jai-Hyun [Automotive Steel Products Research Group, POSCO Technical Research Laboratories, POSCO, Jeonnam 545-090 (Korea, Republic of); Kang, Jung-Yoon [School of Materials Science and Engineering, Pusan National University, Pusan, 609-735 (Korea, Republic of); Lee, Byeong-Joo, E-mail: calphad@postech.ac.k [Department of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang 790-784 (Korea, Republic of)

2010-08-27

A CALPHAD type thermodynamic description for the Fe-Mn-Al-C quaternary system has been constructed by combining a newly assessed Mn-Al-C ternary description and a partly modified Fe-Al-C description to an existing thermodynamic database for steels. A special attention was paid to reproduce experimentally reported phase stability of {kappa} carbide in high Al and high Mn steels. This paper demonstrates that the proposed thermodynamic description makes it possible to predict phase equilibria in corresponding alloys with a practically acceptable accuracy. The applicability of the thermodynamic calculation is also demonstrated for the interpretation of microstructural and constitutional evolution during industrial processes for high Al steels.

Thermodynamic modeling of the Sr-Co-Fe-O system

DEFF Research Database (Denmark)

Zhang, Wei Wei; Povoden-Karadeniz, Erwin; Chen, Ming

2016-01-01

This paper reviews and assesses phase equilibria and thermodynamic properties of phases in the Sr-Co-Fe-O system, with a focus on oxides, especially the SrCo1 - xFexO3 - δ perovskite. In our work, the SrCo1 - xFexO3 - δ perovskite was modeled with a three-sublattice model, where the three...... sublattices correspond to the A, B and oxygen sites in an ABO3 perovskite, respectively. A number of other important ternary oxide phases in Sr-Co-O and Sr-Co-Fe-O were also considered. Available thermodynamic and phase diagram data were carefully assessed. A thermodynamic description of Sr-Co-O was derived...

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

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)

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

Non-equilibrium thermodynamics

CERN Document Server

De Groot, Sybren Ruurds

1984-01-01

The study of thermodynamics is especially timely today, as its concepts are being applied to problems in biology, biochemistry, electrochemistry, and engineering. This book treats irreversible processes and phenomena - non-equilibrium thermodynamics.S. R. de Groot and P. Mazur, Professors of Theoretical Physics, present a comprehensive and insightful survey of the foundations of the field, providing the only complete discussion of the fluctuating linear theory of irreversible thermodynamics. The application covers a wide range of topics: the theory of diffusion and heat conduction, fluid dyn

Advanced thermodynamics engineering

CERN Document Server

Annamalai, Kalyan; Jog, Milind A

2011-01-01

Thermolab Excel-Based Software for Thermodynamic Properties and Flame Temperatures of Fuels IntroductionImportance, Significance and LimitationsReview of ThermodynamicsMathematical BackgroundOverview of Microscopic/NanothermodynamicsSummaryAppendix: Stokes and Gauss Theorems First Law of ThermodynamicsZeroth LawFirst Law for a Closed SystemQuasi Equilibrium (QE) and Nonquasi-equilibrium (NQE) ProcessesEnthalpy and First LawAdiabatic Reversible Process for Ideal Gas with Constant Specific HeatsFirst Law for an Open SystemApplications of First Law for an Open SystemIntegral and Differential Form

Modern engineering thermodynamics

CERN Document Server

Balmer, Robert T

2010-01-01

Designed for use in a standard two-semester engineering thermodynamics course sequence. The first half of the text contains material suitable for a basic Thermodynamics course taken by engineers from all majors. The second half of the text is suitable for an Applied Thermodynamics course in mechanical engineering programs. The text has numerous features that are unique among engineering textbooks, including historical vignettes, critical thinking boxes, and case studies. All are designed to bring real engineering applications into a subject that can be somewhat abstract and mathematica

Thermodynamics of Crystalline States

CERN Document Server

Fujimoto, Minoru

2013-01-01

Thermodynamics is a well-established discipline of physics for properties of matter in thermal equilibrium with the surroundings. Applying to crystals, however, the laws encounter undefined properties of crystal lattice, which therefore need to be determined for a clear and well-defined description of crystalline states. Thermodynamics of Crystalline States explores the roles played by order variables and dynamic lattices in crystals in a wholly new way. The book begins by clarifying basic concepts for stable crystals. Next, binary phase transitions are discussed to study collective motion of order variables, as described mostly as classical phenomena. New to this edition is the examination of magnetic crystals, where magnetic symmetry is essential for magnetic phase transitions. The multi-electron system is also discussed  theoretically, as a quantum-mechanical example, for superconductivity in metallic crystals. Throughout the book, the role played by the lattice is emphasized and studied in-depth. Thermod...

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

Thermodynamics I essentials

CERN Document Server

REA, The Editors of

2012-01-01

REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Thermodynamics I includes review of properties and states of a pure substance, work and heat, energy and the first law of thermodynamics, entropy and the second law of thermodynamics

Statistical Thermodynamics and Microscale Thermophysics

Science.gov (United States)

Carey, Van P.

1999-08-01

Many exciting new developments in microscale engineering are based on the application of traditional principles of statistical thermodynamics. In this text Van Carey offers a modern view of thermodynamics, interweaving classical and statistical thermodynamic principles and applying them to current engineering systems. He begins with coverage of microscale energy storage mechanisms from a quantum mechanics perspective and then develops the fundamental elements of classical and statistical thermodynamics. Subsequent chapters discuss applications of equilibrium statistical thermodynamics to solid, liquid, and gas phase systems. The remainder of the book is devoted to nonequilibrium thermodynamics of transport phenomena and to nonequilibrium effects and noncontinuum behavior at the microscale. Although the text emphasizes mathematical development, Carey includes many examples and exercises to illustrate how the theoretical concepts are applied to systems of scientific and engineering interest. In the process he offers a fresh view of statistical thermodynamics for advanced undergraduate and graduate students, as well as practitioners, in mechanical, chemical, and materials engineering.

Equilibrium thermodynamics in modified gravitational theories

International Nuclear Information System (INIS)

Bamba, Kazuharu; Geng, C.-Q.; Tsujikawa, Shinji

2010-01-01

We show that it is possible to obtain a picture of equilibrium thermodynamics on the apparent horizon in the expanding cosmological background for a wide class of modified gravity theories with the Lagrangian density f(R,φ,X), where R is the Ricci scalar and X is the kinetic energy of a scalar field φ. This comes from a suitable definition of an energy-momentum tensor of the 'dark' component that respects to a local energy conservation in the Jordan frame. In this framework the horizon entropy S corresponding to equilibrium thermodynamics is equal to a quarter of the horizon area A in units of gravitational constant G, as in Einstein gravity. For a flat cosmological background with a decreasing Hubble parameter, S globally increases with time, as it happens for viable f(R) inflation and dark energy models. We also show that the equilibrium description in terms of the horizon entropy S is convenient because it takes into account the contribution of both the horizon entropy S in non-equilibrium thermodynamics and an entropy production term.

Thermodynamics an engineering approach

CERN Document Server

Cengel, Yunus A

2014-01-01

Thermodynamics, An Engineering Approach, eighth edition, covers the basic principles of thermodynamics while presenting a wealth of real-world engineering examples so students get a feel for how thermodynamics is applied in engineering practice. This text helps students develop an intuitive understanding by emphasizing the physics and physical arguments. Cengel and Boles explore the various facets of thermodynamics through careful explanations of concepts and use of numerous practical examples and figures, having students develop necessary skills to bridge the gap between knowledge and the confidence to properly apply their knowledge. McGraw-Hill is proud to offer Connect with the eighth edition of Cengel/Boles, Thermodynamics, An Engineering Approach. This innovative and powerful new system helps your students learn more efficiently and gives you the ability to assign homework problems simply and easily. Problems are graded automatically, and the results are recorded immediately. Track individual stude...

Universalities of thermodynamic signatures in topological phases

NARCIS (Netherlands)

Kempkes, S. N.; Quelle, A.; de Morais Smith, C.

2016-01-01

Topological insulators (superconductors) are materials that host symmetry-protected metallic edge states in an insulating (superconducting) bulk. Although they are well understood, a thermodynamic description of these materials remained elusive, firstly because the edges yield a non-extensive

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

Thermodynamics principles characterizing physical and chemical processes

CERN Document Server

Honig, Jurgen M

1999-01-01

This book provides a concise overview of thermodynamics, and is written in a manner which makes the difficult subject matter understandable. Thermodynamics is systematic in its presentation and covers many subjects that are generally not dealt with in competing books such as: Carathéodory''s approach to the Second Law, the general theory of phase transitions, the origin of phase diagrams, the treatment of matter subjected to a variety of external fields, and the subject of irreversible thermodynamics.The book provides a first-principles, postulational, self-contained description of physical and chemical processes. Designed both as a textbook and as a monograph, the book stresses the fundamental principles, the logical development of the subject matter, and the applications in a variety of disciplines. This revised edition is based on teaching experience in the classroom, and incorporates many exercises in varying degrees of sophistication. The stress laid on a didactic, logical presentation, and on the relat...

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.)

Searching the laws of thermodynamics in the Lorentz-invariant thermal energy propagation equation

International Nuclear Information System (INIS)

Szőllősi, Tibor; Márkus, Ferenc

2015-01-01

Highlights: • We study the laws of thermodynamics in a Lorentz-invariant Lagrangian model. • We calculate the canonical momenta and tensor. • We give the correspondents of the laws of thermodynamics in the model. • The developed theory is considered to be coherent with the laws of thermodynamics. - Abstract: In earlier works it has been shown that the Lorentz-invariant description of thermal energy transfer can be deduced from a Lagrangian description, by which the definition of a dynamic temperature is involved at the same time. It is also proved that this formulation includes the classical Fourier heat propagation as a natural limit. However, the relation of the elaborated theory to the basic laws of thermodynamics remained open. This connection is studied in details in the present paper. It is posted that though strictly speaking the model is meaningless in equilibrium and corresponds only to the non-equilibrium parts of the temperature, it respects the laws of thermodynamics and provides a way to transfer some form of them into the validity-area of the model

On the proof of the first Carnot theorem in thermodynamics

International Nuclear Information System (INIS)

Morad, M R; Momeni, F

2013-01-01

The proof of the first Carnot theorem in classical thermodynamics is revisited in this study. The underlying conditions of a general proof of this principle presented by Senft (1978 Phys. Educ. 13 35–37) are explored and discussed. These conditions are analysed in more detail using a physical description of heat and work to present a simpler proof of the first principle prior to using the violation of the second law of thermodynamics. Finally, a new simple proof is also presented based on Gibbs relation. This discussion will benefit the teaching of classical thermodynamics and promote better understanding of the proof of the first Carnot theorem in general form. (paper)

Thermodynamics for the practicing engineer

CERN Document Server

Theodore, Louis; Vanvliet, Timothy

2009-01-01

This book concentrates specifically on the applications of thermodynamics, rather than the theory. It addresses both technical and pragmatic problems in the field, and covers such topics as enthalpy effects, equilibrium thermodynamics, non-ideal thermodynamics and energy conversion applications. Providing the reader with a working knowledge of the principles of thermodynamics, as well as experience in their application, it stands alone as an easy-to-follow self-teaching aid to practical applications and contains worked examples.

Thermodynamic modeling of hydrogen storage capacity in Mg-Na alloys.

Science.gov (United States)

Abdessameud, S; Mezbahul-Islam, M; Medraj, M

2014-01-01

Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems.

Thermodynamics, data estimation and performance assessment

International Nuclear Information System (INIS)

Grenthe, I.

2002-01-01

Performance assessment provides a narrative of a system and its development. One may use a literary metaphor; the procedure is like writing a novel where the 'chapters' are the various sub-systems and where both the 'plot' and the 'grammar' are based on scientific and other information, some hard facts and other more or less reliable guesses. I will begin with some general remarks on models, which may provide a useful starting point for what follows. - Models never provide complete descriptions of real systems; they are used to highlight certain aspects of them and to answer 'what-if' questions; - Modelling is an iterative process that provides guidance as to what are important phenomena and what is less relevant for the description of the system and its function; - It is necessary to distinguish between model uncertainties and parameter uncertainties; - It is often better to estimate a quantity for which no data are available than to exclude the particular process where it is needed. Thermodynamics provide not only numerical values for different chemical processes, but more important a theory framework that can be used for the estimation of data. I will not discuss activity coefficient corrections of thermodynamic data, an important area that has already been addressed by Professor Fanghaenel. In the following overview I will be using examples of estimations of different kinds to illustrate what can be accomplished using thermodynamics in combination with chemical theories. (author)

Synergetcs - a field beyond irreversible thermodynamics

International Nuclear Information System (INIS)

Haken, H.

1978-01-01

This lecture introduces the reader to synergetics, a very young field of interdisciplinary research, which is devoted to the question of self-organization and, quite generally, to the birth of new qualities. After comparing the role of thermodynamics, irreversible thermodynamics and synergetics in the description of phenomena we give a few examples for self-oragnizing systems. Next we outline the mathematical approach and consider the generalized Ginzburg-Landau equations for non equilibrium phase transitions. We continue by applying these equations to the problem of morphogenesis in biology. We close our lecture by extending the formalism to spatially inhomogeneous or oscillating systems and arrive at order-parameter equations which are capable of describing new large classes of higher bifurcation schemes. (HJ)

Information Thermodynamics of Cytosine DNA Methylation.

Directory of Open Access Journals (Sweden)

Robersy Sanchez

Full Text Available Cytosine DNA methylation (CDM is a stable epigenetic modification to the genome and a widespread regulatory process in living organisms that involves multicomponent molecular machines. Genome-wide cytosine methylation patterning participates in the epigenetic reprogramming of a cell, suggesting that the biological information contained within methylation positions may be amenable to decoding. Adaptation to a new cellular or organismal environment also implies the potential for genome-wide redistribution of CDM changes that will ensure the stability of DNA molecules. This raises the question of whether or not we would be able to sort out the regulatory methylation signals from the CDM background ("noise" induced by thermal fluctuations. Here, we propose a novel statistical and information thermodynamic description of the CDM changes to address the last question. The physical basis of our statistical mechanical model was evaluated in two respects: 1 the adherence to Landauer's principle, according to which molecular machines must dissipate a minimum energy ε = kBT ln2 at each logic operation, where kB is the Boltzmann constant, and T is the absolute temperature and 2 whether or not the binary stretch of methylation marks on the DNA molecule comprise a language of sorts, properly constrained by thermodynamic principles. The study was performed for genome-wide methylation data from 152 ecotypes and 40 trans-generational variations of Arabidopsis thaliana and 93 human tissues. The DNA persistence length, a basic mechanical property altered by CDM, was estimated with values from 39 to 66.9 nm. Classical methylome analysis can be retrieved by applying information thermodynamic modelling, which is able to discriminate signal from noise. Our finding suggests that the CDM signal comprises a language scheme properly constrained by molecular thermodynamic principles, which is part of an epigenomic communication system that obeys the same thermodynamic

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.

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)

A thermodynamic description of the system Pd-Rh-H-D-T

Energy Technology Data Exchange (ETDEWEB)

Joubert, J.-M., E-mail: jean-marc.joubert@icmpe.cnrs.fr [Chimie Metallurgique des Terres Rares, Institut de Chimie et des Materiaux Paris-Est, CNRS, Universite Paris-Est, UMR 7182, 2-8 Rue Henri Dunant, F-94320 Thiais (France); Thiebaut, S. [CEA/DAM/Valduc, F-21120 Is sur Tille (France)

2011-02-15

The quinary system D-H-Pd-Rh-T has been described thermodynamically by the CALPHAD approach. Previous descriptions of the binary subsystems have been used. To model the high pressure data an equation of state for the gases D{sub 2} and T{sub 2} compatible with the CALPHAD approach has been obtained similar to that previously used for H{sub 2}. A complete literature search has been undertaken for the three ternary systems H-Pd-Rh, D-Pd-Rh and Pd-Rh-T and the most significant experimental data have been selected for a thermodynamic assessment of these systems. In order to complement the available data, pressure-composition curves have been measured at different temperatures for the two last systems in the present work. Calculations and optimization of the system under para-equilibrium conditions, i.e. in pseudo-binary systems (Pd,Rh)-H, (Pd,Rh)-D or (Pd,Rh)-T, have been achieved using a pseudo-atom describing the Pd-Rh solid solution. This special method allows the presence of a miscibility gap in the binary metallic system to be dealt with. We show that a simple combination of the binary systems alone is unable to properly describe these ternary systems and that ternary interaction parameters have to be introduced. The binary and ternary systems may then be combined to perform calculations in the quinary D-H-Pd-Rh-T system. It is believed that extrapolation in systems containing different isotopes are fairly accurate provided that the so-called Toop model is used.

Experimental approaches to membrane thermodynamics

DEFF Research Database (Denmark)

Westh, Peter

2009-01-01

Thermodynamics describes a system on the macroscopic scale, yet it is becoming an important tool for the elucidation of many specific molecular aspects of membrane properties. In this note we discuss this application of thermodynamics, and give a number of examples on how thermodynamic measurements...... have contributed to the understanding of specific membrane phenomena. We mainly focus on non-specific interactions of bilayers and small molecules (water and solutes) in the surrounding solvent, and the changes in membrane properties they bring about. Differences between thermodynamic...

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...

Thermodynamic aspects of dynamical calibration of microbarometers used for IMS applications

International Nuclear Information System (INIS)

Starovojt, Yu.O.; Martysevich, P.N.; Kunakov, A.V.

2006-01-01

This paper describes the method of dynamical calibration of a microbarometer using the chamber with variable volume. The physics of this method is based on the thermodynamic process occurring inside the closed volume and on the corresponding relationships between pressure, volume and temperature changes caused by the movement of the piston attached to the inlet of the chamber. The method has been already used in several applications, however we consider essential to analyze its physical details. The paper gives the description of thermodynamic processes inside the calibration volume, the discussion of thermodynamics need and its effect on the calibration accuracy. (author)

Thermodynamic model of a solid with RKKY interaction and magnetoelastic coupling

Science.gov (United States)

Balcerzak, T.; Szałowski, K.; Jaščur, M.

2018-04-01

Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together with the nearest-neighbour direct exchange. The generalized Gibbs potential and the set of equations of state are derived, from which all thermodynamic functions are self-consistently obtained. Thermodynamic properties are calculated numerically for FCC structure for arbitrary external pressure, magnetic field and temperature, and widely discussed. In particular, for some parameters of interaction potential and electron concentration corresponding to antiferromagnetic phase, the existence of negative thermal expansion coefficient is predicted.

Thermodynamics of Acoustic Black Holes in Two Dimensions

Directory of Open Access Journals (Sweden)

Baocheng Zhang

2016-01-01

Full Text Available It is well-known that the thermal Hawking-like radiation can be emitted from the acoustic horizon, but the thermodynamic-like understanding for acoustic black holes was rarely made. In this paper, we will show that the kinematic connection can lead to the dynamic connection at the horizon between the fluid and gravitational models in two dimensions, which implies that there exists the thermodynamic-like description for acoustic black holes. Then, we discuss the first law of thermodynamics for the acoustic black hole via an intriguing connection between the gravitational-like dynamics of the acoustic horizon and thermodynamics. We obtain a universal form for the entropy of acoustic black holes, which has an interpretation similar to the entropic gravity. We also discuss the specific heat and find that the derivative of the velocity of background fluid can be regarded as a novel acoustic analogue of the two-dimensional dilaton potential, which interprets why the two-dimensional fluid dynamics can be connected to the gravitational dynamics but it is difficult for four-dimensional case. In particular, when a constraint is added for the fluid, the analogue of a Schwarzschild black hole can be realized.

Thermodynamics and statistical physics. 2. rev. ed.

International Nuclear Information System (INIS)

Schnakenberg, J.

2002-01-01

This textbook covers tthe following topics: Thermodynamic systems and equilibrium, irreversible thermodynamics, thermodynamic potentials, stability, thermodynamic processes, ideal systems, real gases and phase transformations, magnetic systems and Landau model, low temperature thermodynamics, canonical ensembles, statistical theory, quantum statistics, fermions and bosons, kinetic theory, Bose-Einstein condensation, photon gas

Connecting thermodynamics and economics: well-lit roads and burned bridges.

Science.gov (United States)

Glucina, Mark David; Mayumi, Kozo

2010-01-01

Almost 40 years have passed since Georgescu-Roegen's seminal work, The Entropy Law and the Economic Process. During this time there has been much debate on the relevance of thermodynamics to economics, and many attempts to build bridges between the two. There has also been much confusion as to what the laws of thermodynamics actually say. This article clearly explains heat, work, and the thermodynamic laws, the meaning of entropy, and the importance of kinetics as a barrier to thermodynamically favorable processes. The two most important misunderstandings in the literature, namely entropy as disorder, and entropy as a measure of information, are highlighted. Reviewing the literature shows that thermodynamics is most relevant for building a descriptive model, or preanalytic vision of economics, because it implies physical constraints on production and consumption. Similarly, it suggests that there may be serious flaws with neoclassical economic models, and in particular the primacy of sustained growth. However, thermodynamics does not seem to aid mathematical modeling in economics, nor does it provide normative insights. As an aid to energy policy, thermodynamics is useful for assessing the feasibility of technology options--those that have the potential to meet our goals, and should be counted as options, and those that should not. But it does not provide a prescription outside of this technical realm. Factors, such as environmental impact, cost, and social acceptability, will ultimately determine which technically feasible options are most desirable.

Modelling grain growth in the framework of Rational Extended Thermodynamics

International Nuclear Information System (INIS)

Kertsch, Lukas; Helm, Dirk

2016-01-01

Grain growth is a significant phenomenon for the thermomechanical processing of metals. Since the mobility of the grain boundaries is thermally activated and energy stored in the grain boundaries is released during their motion, a mutual interaction with the process conditions occurs. To model such phenomena, a thermodynamic framework for the representation of thermomechanical coupling phenomena in metals including a microstructure description is required. For this purpose, Rational Extended Thermodynamics appears to be a useful tool. We apply an entropy principle to derive a thermodynamically consistent model for grain coarsening due to the growth and shrinkage of individual grains. Despite the rather different approaches applied, we obtain a grain growth model which is similar to existing ones and can be regarded as a thermodynamic extension of that by Hillert (1965) to more general systems. To demonstrate the applicability of the model, we compare our simulation results to grain growth experiments in pure copper by different authors, which we are able to reproduce very accurately. Finally, we study the implications of the energy release due to grain growth on the energy balance. The present unified approach combining a microstructure description and continuum mechanics is ready to be further used to develop more elaborate material models for complex thermo-chemo-mechanical coupling phenomena. (paper)

Modelling grain growth in the framework of Rational Extended Thermodynamics

Science.gov (United States)

Kertsch, Lukas; Helm, Dirk

2016-05-01

Grain growth is a significant phenomenon for the thermomechanical processing of metals. Since the mobility of the grain boundaries is thermally activated and energy stored in the grain boundaries is released during their motion, a mutual interaction with the process conditions occurs. To model such phenomena, a thermodynamic framework for the representation of thermomechanical coupling phenomena in metals including a microstructure description is required. For this purpose, Rational Extended Thermodynamics appears to be a useful tool. We apply an entropy principle to derive a thermodynamically consistent model for grain coarsening due to the growth and shrinkage of individual grains. Despite the rather different approaches applied, we obtain a grain growth model which is similar to existing ones and can be regarded as a thermodynamic extension of that by Hillert (1965) to more general systems. To demonstrate the applicability of the model, we compare our simulation results to grain growth experiments in pure copper by different authors, which we are able to reproduce very accurately. Finally, we study the implications of the energy release due to grain growth on the energy balance. The present unified approach combining a microstructure description and continuum mechanics is ready to be further used to develop more elaborate material models for complex thermo-chemo-mechanical coupling phenomena.

Holographic dark energy: Quantum correlations against thermodynamical description

International Nuclear Information System (INIS)

Horvat, R.

2008-01-01

Classical and quantum entropic properties of holographic dark energy (HDE) are considered in view of the fact that its entropy is far more restrictive than the entropy of a black hole of the same size. In cosmological settings (in which HDE is promoted to a plausible candidate for being the dark energy of the universe), HDE should be viewed as a combined state composed of the event horizon and the stuff inside the horizon. By any interaction of the subsystems, the horizon and the interior become entangled, raising thereby a possibility that their quantum correlations be responsible for the almost purity of the combined state. Under this circumstances, the entanglement entropy is almost the same for both subsystems, being also of the same order as the thermal (coarse grained) entropy of the interior or the horizon. In the context of thermodynamics, however, only additive coarse grained entropies matter, so we use these entropies to test the generalized second law (GSL) of gravitational thermodynamics in this framework. While we find that the original Li's model passes the GSL test for a special choice of parameters, in a saturated model with the choice for the IR cutoff in the form of the Hubble parameter, the GSL always breaks down

Molecular thermodynamics of nonideal fluids

CERN Document Server

Lee, Lloyd L

2013-01-01

Molecular Thermodynamics of Nonideal Fluids serves as an introductory presentation for engineers to the concepts and principles behind and the advances in molecular thermodynamics of nonideal fluids. The book covers related topics such as the laws of thermodynamics; entropy; its ensembles; the different properties of the ideal gas; and the structure of liquids. Also covered in the book are topics such as integral equation theories; theories for polar fluids; solution thermodynamics; and molecular dynamics. The text is recommended for engineers who would like to be familiarized with the concept

Coherence and measurement in quantum thermodynamics.

Science.gov (United States)

Kammerlander, P; Anders, J

2016-02-26

Thermodynamics is a highly successful macroscopic theory widely used across the natural sciences and for the construction of everyday devices, from car engines to solar cells. With thermodynamics predating quantum theory, research now aims to uncover the thermodynamic laws that govern finite size systems which may in addition host quantum effects. Recent theoretical breakthroughs include the characterisation of the efficiency of quantum thermal engines, the extension of classical non-equilibrium fluctuation theorems to the quantum regime and a new thermodynamic resource theory has led to the discovery of a set of second laws for finite size systems. These results have substantially advanced our understanding of nanoscale thermodynamics, however putting a finger on what is genuinely quantum in quantum thermodynamics has remained a challenge. Here we identify information processing tasks, the so-called projections, that can only be formulated within the framework of quantum mechanics. We show that the physical realisation of such projections can come with a non-trivial thermodynamic work only for quantum states with coherences. This contrasts with information erasure, first investigated by Landauer, for which a thermodynamic work cost applies for classical and quantum erasure alike. Repercussions on quantum work fluctuation relations and thermodynamic single-shot approaches are also discussed.

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...

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...

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.

Thermodynamics of quantum strings

CERN Document Server

Morgan, M J

1994-01-01

A statistical mechanical analysis of an ideal gas of non-relativistic quantum strings is presented, in which the thermodynamic properties of the string gas are calculated from a canonical partition function. This toy model enables students to gain insight into the thermodynamics of a simple 'quantum field' theory, and provides a useful pedagogical introduction to the more complicated relativistic string theories. A review is also given of the thermodynamics of the open bosonic string gas and the type I (open) superstring gas. (author)

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.

Thermodynamic Geometry and Hawking Radiation

CERN Document Server

Bellucci, S

2010-01-01

This work explores the role of thermodynamic fluctuations in the two parameter Hawking radiating black hole configurations. The system is characterized by an ensemble of arbitrary mass and radiation frequency of the black holes. In the due course of the Hawking radiations, we find that the intrinsic geometric description exhibits an intriguing set of exact pair correction functions and global correlation lengths. We investigate the nature of the constant amplitude radiation and find that it's not stable under fluctuations of the mass and frequency. Subsequently, the consideration of the York model decreasing amplitude radiation demonstrates that thermodynamic fluctuations are globally stable in the small frequency region. In connection with quantum gravity refinements, we take an account of the logarithmic correction into the constant amplitude and York amplitude over the Hawking radiation. In both considerations, we notice that the nature of the possible parametric fluctuations may precisely be ascertained w...

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

Contribution to the thermodynamic description of the corium - The U-Zr-O system

Science.gov (United States)

Quaini, A.; Guéneau, C.; Gossé, S.; Dupin, N.; Sundman, B.; Brackx, E.; Domenger, R.; Kurata, M.; Hodaj, F.

2018-04-01

In order to understand the stratification process that may occur in the late phase of the fuel degradation during a severe accident in a PWR, the thermodynamic knowledge of the U-Zr-O system is crucial. The presence of a miscibility gap in the U-Zr-O liquid phase may lead to a stratified configuration, which will impact the accidental scenario management. The aim of this work was to obtain new experimental data in the U-Zr-O liquid miscibility gap. New tie-line data were provided at 2567 ± 25 K. The related thermodynamic models were reassessed using present data and literature values. The reassessed model will be implemented in the TAF-ID international database. The composition and density of phases potentially formed during stratification will be predicted by coupling current thermodynamic model with thermal-hydraulics codes.

The OpenCalphad thermodynamic software interface

Science.gov (United States)

Sundman, Bo; Kattner, Ursula R; Sigli, Christophe; Stratmann, Matthias; Le Tellier, Romain; Palumbo, Mauro; Fries, Suzana G

2017-01-01

Thermodynamic data are needed for all kinds of simulations of materials processes. Thermodynamics determines the set of stable phases and also provides chemical potentials, compositions and driving forces for nucleation of new phases and phase transformations. Software to simulate materials properties needs accurate and consistent thermodynamic data to predict metastable states that occur during phase transformations. Due to long calculation times thermodynamic data are frequently pre-calculated into “lookup tables” to speed up calculations. This creates additional uncertainties as data must be interpolated or extrapolated and conditions may differ from those assumed for creating the lookup table. Speed and accuracy requires that thermodynamic software is fully parallelized and the Open-Calphad (OC) software is the first thermodynamic software supporting this feature. This paper gives a brief introduction to computational thermodynamics and introduces the basic features of the OC software and presents four different application examples to demonstrate its versatility. PMID:28260838

Thermodynamic description of Hofmeister effects on the LCST of thermosensitive polymers.

Science.gov (United States)

Heyda, Jan; Dzubiella, Joachim

2014-09-18

Cosolvent effects on protein or polymer collapse transitions are typically discussed in terms of a two-state free energy change that is strictly linear in cosolute concentration. Here we investigate in detail the nonlinear thermodynamic changes of the collapse transition occurring at the lower critical solution temperature (LCST) of the role-model polymer poly(N-isopropylacrylamide) [PNIPAM] induced by Hofmeister salts. First, we establish an equation, based on the second-order expansion of the two-state free energy in concentration and temperature space, which excellently fits the experimental LCST curves and enables us to directly extract the corresponding thermodynamic parameters. Linear free energy changes, grounded on generic excluded-volume mechanisms, are indeed found for strongly hydrated kosmotropes. In contrast, for weakly hydrated chaotropes, we find significant nonlinear changes related to higher order thermodynamic derivatives of the preferential interaction parameter between salts and polymer. The observed non-monotonic behavior of the LCST can then be understood from a not yet recognized sign change of the preferential interaction parameter with salt concentration. Finally, we find that solute partitioning models can possibly predict the linear free energy changes for the kosmotropes, but fail for chaotropes. Our findings cast strong doubt on their general applicability to protein unfolding transitions induced by chaotropes.

Black hole chemistry: thermodynamics with Lambda

International Nuclear Information System (INIS)

Kubizňák, David; Mann, Robert B; Teo, Mae

2017-01-01

We review recent developments on the thermodynamics of black holes in extended phase space, where the cosmological constant is interpreted as thermodynamic pressure and treated as a thermodynamic variable in its own right. In this approach, the mass of the black hole is no longer regarded as internal energy, rather it is identified with the chemical enthalpy. This leads to an extended dictionary for black hole thermodynamic quantities; in particular a notion of thermodynamic volume emerges for a given black hole spacetime. This volume is conjectured to satisfy the reverse isoperimetric inequality—an inequality imposing a bound on the amount of entropy black hole can carry for a fixed thermodynamic volume. New thermodynamic phase transitions naturally emerge from these identifications. Namely, we show that black holes can be understood from the viewpoint of chemistry, in terms of concepts such as Van der Waals fluids, reentrant phase transitions, and triple points. We also review the recent attempts at extending the AdS/CFT dictionary in this setting, discuss the connections with horizon thermodynamics, applications to Lifshitz spacetimes, and outline possible future directions in this field. (topical review)

Nonequilibrium thermodynamics and information theory: basic concepts and relaxing dynamics

Science.gov (United States)

Altaner, Bernhard

2017-11-01

Thermodynamics is based on the notions of energy and entropy. While energy is the elementary quantity governing physical dynamics, entropy is the fundamental concept in information theory. In this work, starting from first principles, we give a detailed didactic account on the relations between energy and entropy and thus physics and information theory. We show that thermodynamic process inequalities, like the second law, are equivalent to the requirement that an effective description for physical dynamics is strongly relaxing. From the perspective of information theory, strongly relaxing dynamics govern the irreversible convergence of a statistical ensemble towards the maximally non-commital probability distribution that is compatible with thermodynamic equilibrium parameters. In particular, Markov processes that converge to a thermodynamic equilibrium state are strongly relaxing. Our framework generalizes previous results to arbitrary open and driven systems, yielding novel thermodynamic bounds for idealized and real processes. , which features invited work from the best early-career researchers working within the scope of J. Phys. A. This project is part of the Journal of Physics series’ 50th anniversary celebrations in 2017. Bernhard Altaner was selected by the Editorial Board of J. Phys. A as an Emerging Talent.

Thermodynamic Modeling of Hydrogen Storage Capacity in Mg-Na Alloys

Science.gov (United States)

Abdessameud, S.; Mezbahul-Islam, M.; Medraj, M.

2014-01-01

Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems. PMID:25383361

Thermodynamics of Accelerating Black Holes.

Science.gov (United States)

Appels, Michael; Gregory, Ruth; Kubizňák, David

2016-09-23

We address a long-standing problem of describing the thermodynamics of an accelerating black hole. We derive a standard first law of black hole thermodynamics, with the usual identification of entropy proportional to the area of the event horizon-even though the event horizon contains a conical singularity. This result not only extends the applicability of black hole thermodynamics to realms previously not anticipated, it also opens a possibility for studying novel properties of an important class of exact radiative solutions of Einstein equations describing accelerated objects. We discuss the thermodynamic volume, stability, and phase structure of these black holes.

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...

Thermodynamic assessment of the Pb-Sr system

Directory of Open Access Journals (Sweden)

Zhang H.

2017-01-01

Full Text Available The Pb-Sr system has been critically reviewed and modeled by means of the CALPHAD (CALculation of PHAse Diagrams approach. It contains seven stoichiometric compounds, i.e. SrPb3, Sr3Pb5, Sr2Pb3, SrPb, Sr5Pb4, Sr5Pb3 and Sr2Pb, in which the SrPb3 and Sr2Pb phases melt congruently, and the other five phases form via peritectic reactions. The enthalpies of formation for the intermetallic compounds at 0 K are provided by first-principles calculations. The liquid, fcc and bcc phases are modeled as substitutional solution phases. Both Redlich-Kister and exponential polynomials are used to describe the excess Gibbs energy of the liquid. Two sets of self-consistent thermodynamic parameters are obtained by considering reliable experimental data and the computed enthalpies of formation. Comprehensive comparisons between the calculated and measured phase diagram and thermodynamic data show that the experimental information is satisfactorily accounted for by the present thermodynamic description.

Understanding Non-equilibrium Thermodynamics Foundations, Applications, Frontiers

CERN Document Server

Jou, David; Lebon, Georgy

2007-01-01

This book offers a homogeneous presentation of the many faces of non-equilibrium thermodynamics. The first part is devoted to a description of the nowadays thermodynamic formalism recognized as the classical theory of non-equilibrium processes. This part of the book may serve as a basis to an introductory course dedicated to first-year graduate students in sciences and engineering. The classical description can however not be complete, as it rests on the hypothesis of local equilibrium. This has fostered the development of many theories going beyond local equilibrium and which cannot be put aside. The second part of the book is concerned with these different approaches, and will be of special interest for PhD students and researchers. For the sake of homogeneity, the authors have used the general structure and methods presented in the first part. Indeed, besides their differences, all these formalisms are not closed boxes but present some overlappings and parallelisms which are emphasized in this book. For pe...

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.

Thermodynamics and Chemistry by Howard DeVoe

Science.gov (United States)

Gislason, Eric A.

2001-09-01

is obviously true, but I never would have thought of it without the author's help! DeVoe also takes great pains to discuss the subtleties in the definitions of heat and work when frictional forces are present, which of course they are in any real process. (This is a complicated topic, which I have written on myself in this Journal [Gislason, E. A.; Craig, N. C. J. Chem. Educ.1987, 64, 660.]) I was particularly impressed by the appendix entitled "Forces, Energy, and Work", which takes the fundamental principles of classical mechanics, applies them to a collection of particles in a closed system, and derives an expression for thermodynamic work. The author is also very good at giving clear qualitative explanations of thermodynamic concepts. For example, I found his presentation of the second law using Carnot engines (Section 4.2) remarkably understandable. Most thermodynamics books do not present this material as clearly. Similarly I enjoyed reading Section 4.7, "What is the 'Meaning' of Entropy", where he shows how entropy can be thought of both as a "measure of unavailable work" and as a "measure of disorder". A third thing I like very much about this book is that DeVoe shows how important thermodynamic quantities such as temperature are actually measured. A good example of this is the detailed descriptions of measuring heat capacities using either adiabatic calorimeters or isothermal-jacket calorimeters (Section 5.5.2). One of the real highlights of the book is the detailed description of how data from a bomb calorimeter experiment are used to obtain standard molar enthalpies of combustion. The many steps that are needed to go from a temperature change measured in the calorimeter to the desired standard enthalpy are spelled out in detail in Section 8.5.2. Then, to reinforce all of the concepts, there is a 16-part homework problem that worries about such things as the Washburn corrections and uses such data as second virial coefficients, Henry's law constants, and

Entropy and black-hole thermodynamics

International Nuclear Information System (INIS)

Wald, R.M.

1979-01-01

The concept of entropy is examined with an eye toward gaining insight into the nature of black-hole thermodynamics. Definitions of entropy are given for ordinary classical and quantum-mechanical systems which lead to plausibility arguments for the ordinary laws of thermodynamics. The treatment of entropy for a classical system is in the spirit of the information-theory viewpoint, but by explicitly incorporating the coarse-grained observable into the definition of entropy, we eliminate any nonobjective features. The definition of entropy for a quantum-mechanical system is new, but directly parallels the classical treatment. We then apply these ideas to a self-gravitating quantum system which contains a black hole. Under some assumptions: which, although nontrivial, are by no means exotic: about the nature of such a system, it is seen that the same plausibility arguments which lead to the ordinary laws of thermodynamics for ordinary systems now lead to the laws of black-hole mechanics, including the generalized second law of thermodynamics. Thus, it appears perfectly plausible that black-hole thermodynamics is nothing more than ordinary thermodynamics applied to a self-gravitating quantum system

Thermodynamic properties of cryogenic fluids

CERN Document Server

Leachman, Jacob; Lemmon, Eric; Penoncello, Steven

2017-01-01

This update to a classic reference text provides practising engineers and scientists with accurate thermophysical property data for cryogenic fluids. The equations for fifteen important cryogenic fluids are presented in a basic format, accompanied by pressure-enthalpy and temperature-entropy charts and tables of thermodynamic properties. It begins with a chapter introducing the thermodynamic relations and functional forms for equations of state, and goes on to describe the requirements for thermodynamic property formulations, needed for the complete definition of the thermodynamic properties of a fluid. The core of the book comprises extensive data tables and charts for the most commonly-encountered cryogenic fluids. This new edition sees significant updates to the data presented for air, argon, carbon monoxide, deuterium, ethane, helium, hydrogen, krypton, nitrogen and xenon. The book supports and complements NIST’s REFPROP - an interactive database and tool for the calculation of thermodynamic propertie...

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.

Theoretical physics 5 thermodynamics

CERN Document Server

Nolting, Wolfgang

2017-01-01

This concise textbook offers a clear and comprehensive introduction to thermodynamics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, defining macroscopic variables, such as internal energy, entropy and pressure,together with thermodynamic principles. The first part of the book introduces the laws of thermodynamics and thermodynamic potentials. More complex themes are covered in the second part of the book, which describes phases and phase transitions in depth. Ideally suited to undergraduate students with some grounding in classical mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this series cove...

Thermodynamic reassessment of the neodymium–gold binary system

Energy Technology Data Exchange (ETDEWEB)

Moustaine, D., E-mail: mostainedris@gmail.com; Mahdouk, K.

2016-07-15

Phase relationships in Nd–Au binary system have been thermodynamically assessed by means of the CALPHAD technique through Thermo–Calc software package based on the experiment information of phase equilibria and thermodynamic properties from the published literature data. The excess Gibbs energy functions of the solution phases including liquid, fcc-A1, bcc-A2, and dhcp were formulated with Redlich–Kister polynomial functions. The two–sublattice energy model was employed to describe the Nd{sub 14}Au{sub 51} phase which exhibits a homogeneity range. The intermetallic compounds Nd{sub 2}Au, NdAu, Nd{sub 3}Au{sub 4}, Nd{sub 17}Au{sub 36}, and NdAu{sub 6} were treated as stoichiometric phases. A set of self-consistent thermodynamic parameters formulating the Gibbs energy of various phases in the Nd–Au binary system were then obtained. A much better agreement was achieved between the calculated results and the reported experimental data. - Highlights: • The Nd–Au has been re-assessed using the latest experimental results. • The intermetallic compound Nd{sub 14}Au{sub 51} was treated by a two–sublattice model. • The errors of related modelling presented in previous articles have been modified. • A self–consistent thermodynamic description of the Nd–Au system was obtained.

Onsager's reciprocity theorem in extended irreversible thermodynamics

International Nuclear Information System (INIS)

Garcia-Colin, L.S.; Velasco, R.M.

1992-01-01

In this paper we shall discuss the Onsager relations for the transport coefficients in a dilute monatomic gas described by the extended irreversible thermodynamics. Our discussion is based on a 26 variables description of the system and its corresponding comparison with the kinetic reciprocity between coefficients is shown (Author)

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)

Thermodynamic database of multi-component Mg alloys and its application to solidification and heat treatment

Directory of Open Access Journals (Sweden)

Guanglong Xu

2016-12-01

Full Text Available An overview about one thermodynamic database of multi-component Mg alloys is given in this work. This thermodynamic database includes thermodynamic descriptions for 145 binary systems and 48 ternary systems in 23-component (Mg–Ag–Al–Ca–Ce–Cu–Fe–Gd–K–La–Li–Mn–Na–Nd–Ni–Pr–Si–Sn–Sr–Th–Y–Zn–Zr system. First, the major computational and experimental tools to establish the thermodynamic database of Mg alloys are briefly described. Subsequently, among the investigated binary and ternary systems, representative binary and ternary systems are shown to demonstrate the major feature of the database. Finally, application of the thermodynamic database to solidification simulation and selection of heat treatment schedule is described.

Thermodynamic optimization of the Cu-Nd system

International Nuclear Information System (INIS)

Wang Peisheng; Zhou Liangcai; Du Yong; Xu Honghui; Liu Shuhong; Chen Li; Ouyang Yifang

2011-01-01

Research highlights: → The enthalpies of formation of the compounds Cu 6 Nd, Cu 5 Nd, Cu 2 Nd and αCuNd were calculated using DFT. → The thermodynamic constraints to eliminate the artificial phase relations were imposed during the thermodynamic optimization procedure. → The Cu-Nd system was optimized under the thermodynamic constraints. - Abstract: The thermodynamic constraints to eliminate artificial phase relations were introduced with the Cu-Nd system as an example. The enthalpies of formation of the compounds Cu 6 Nd, Cu 5 Nd, Cu 2 Nd and αCuNd are calculated using density functional theory. Taking into account all the experimental data and the first-principles calculated enthalpies of formation of these compounds, the thermodynamic optimization of the Cu-Nd system was performed under the proposed thermodynamic constraints. It is demonstrated that the thermodynamic constraints are critical to obtain a set of thermodynamic parameters for the Cu-Nd system, which can avoid the appearance of all the artificial phase relations.

Possible extended forms of thermodynamic entropy

International Nuclear Information System (INIS)

Sasa, Shin-ichi

2014-01-01

Thermodynamic entropy is determined by a heat measurement through the Clausius equality. The entropy then formalizes a fundamental limitation of operations by the second law of thermodynamics. The entropy is also expressed as the Shannon entropy of the microscopic degrees of freedom. Whenever an extension of thermodynamic entropy is attempted, we must pay special attention to how its three different aspects just mentioned are altered. In this paper, we discuss possible extensions of the thermodynamic entropy. (paper)

Thermodynamics of statistical inference by cells.

Science.gov (United States)

Lang, Alex H; Fisher, Charles K; Mora, Thierry; Mehta, Pankaj

2014-10-03

The deep connection between thermodynamics, computation, and information is now well established both theoretically and experimentally. Here, we extend these ideas to show that thermodynamics also places fundamental constraints on statistical estimation and learning. To do so, we investigate the constraints placed by (nonequilibrium) thermodynamics on the ability of biochemical signaling networks to estimate the concentration of an external signal. We show that accuracy is limited by energy consumption, suggesting that there are fundamental thermodynamic constraints on statistical inference.

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

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.

Thermodynamics for Chemists, Physicists and Engineers

CERN Document Server

Hołyst, Robert

2012-01-01

Thermodynamics is an essential part of chemical physics and is of fundamental importance in physics, chemistry and engineering courses. This textbook takes an interdisciplinary approach to the subject and is therefore suitable for undergraduates in all those courses. The book is an introduction to phenomenological thermodynamics and its applications to phase transitions and chemical reactions, with some references to statistical mechanics. It strikes the balance between the rigorousness of the Callen text and phenomenological approach of the Atkins text. The book is divided in three parts. The first introduces the postulates and laws of thermodynamics and complements these initial explanations with practical examples. The second part is devoted to applications of thermodynamics to phase transitions in pure substances and mixtures. The third part covers thermodynamic systems in which chemical reactions take place. There are some sections on more advanced topics such as thermodynamic potentials, natural variabl...

Thermodynamics Far from the Thermodynamic Limit.

Science.gov (United States)

de Miguel, Rodrigo; Rubí, J Miguel

2017-11-16

Understanding how small systems exchange energy with a heat bath is important to describe how their unique properties can be affected by the environment. In this contribution, we apply Landsberg's theory of temperature-dependent energy levels to describe the progressive thermalization of small systems as their spectrum is perturbed by a heat bath. We propose a mechanism whereby the small system undergoes a discrete series of excitations and isentropic spectrum adjustments leading to a final state of thermal equilibrium. This produces standard thermodynamic results without invoking system size. The thermal relaxation of a single harmonic oscillator is analyzed as a model example of a system with a quantized spectrum than can be embedded in a thermal environment. A description of how the thermal environment affects the spectrum of a small system can be the first step in using environmental factors, such as temperature, as parameters in the design and operation of nanosystem properties.

On thermodynamic and microscopic reversibility

International Nuclear Information System (INIS)

Crooks, Gavin E

2011-01-01

The word 'reversible' has two (apparently) distinct applications in statistical thermodynamics. A thermodynamically reversible process indicates an experimental protocol for which the entropy change is zero, whereas the principle of microscopic reversibility asserts that the probability of any trajectory of a system through phase space equals that of the time reversed trajectory. However, these two terms are actually synonymous: a thermodynamically reversible process is microscopically reversible, and vice versa

Misuse of thermodynamic entropy in economics

International Nuclear Information System (INIS)

Kovalev, Andrey V.

2016-01-01

The direct relationship between thermodynamic entropy and economic scarcity is only valid for a thermodynamically isolated economy. References to the second law of thermodynamics in economics within the context of scarcity ignore the fact that the earth is not an isolated system. The earth interacts with external sources and sinks of entropy and the resulting total entropy fluctuates around a constant. Even if the mankind finally proves unable to recycle industrial waste and close the technological cycle, the economic disruption caused by the depletion of natural resources may happen while the total thermodynamic entropy of the ecosystem remains essentially at the present level, because the transfer of chemically refined products may not increase significantly the total entropy, but it may decrease their recyclability. The inutility of industrial waste is not connected with its entropy, which may be exemplified with the case of alumina production. The case also demonstrates that industrially generated entropy is discharged into surroundings without being accumulated in ‘thermodynamically unavailable matter’. Material entropy, as a measure of complexity and economic dispersal of resources, can be a recyclability metric, but it is not a thermodynamic parameter, and its growth is not equivalent to the growth of thermodynamic entropy. - Highlights: • Entropy cannot be used as a measure of economic scarcity. • There is no anthropogenic entropy separate from the entropy produced naturally. • Inutility of industrial waste is not connected with its thermodynamic entropy. • Industrially generated entropy may or may not be accumulated in industrial waste. • Recyclability is more important than thermodynamic entropy of a product.

Application of Statistical Thermodynamics in Refrigeration

International Nuclear Information System (INIS)

Avsec, J.; Marcic, M.

1999-01-01

The paper presents the mathematical model for computing the thermodynamical properties in the liquid, gas and two-phase domain by means of statistical thermodynamics. The paper features all important components (translation, rotation, internal rotation, vibration, intermolecular potential energy and influence of electron and nuclei excitation). To calculate the thermodynamic properties of real gases, we have developed the cluster theory, which yields better results than the virial equation. In case of real liquids, the Johnson-Zollweg-Gubbins model based on the modified Benedict-Webb-Rubin (BWR) equation was applied. The Lennard-Jones intermolecular potential was used. The analytical results are compared with the thermodynamical data and models obtained from classical thermodynamics, and they show relatively good agreement. (author)

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

Workshop on Teaching Thermodynamics

CERN Document Server

1985-01-01

It seemed appropriate to arrange a meeting of teachers of thermodynamics in the United Kingdom, a meeting held in the pleasant surroundings of Emmanuel College, Cambridge, in Sept~mber, 1984. This volume records the ideas put forward by authors, the discussion generated and an account of the action that discussion has initiated. Emphasis was placed on the Teaching of Thermodynamics to degree-level students in their first and second years. The meeting, a workshop for practitioners in which all were expected to take part, was remarkably well supported. This was notable in the representation of essentially every UK university and polytechnic engaged in teaching engineering thermodynamics and has led to a stimulating spread of ideas. By intention, the emphasis for attendance was put on teachers of engineering concerned with thermodynamics, both mechanical and chemical engineering disciplines. Attendance from others was encouraged but limited as follows: non-engineering acad­ emics, 10%, industrialists, 10%. The ...

A thermodynamic counterpart of the Axelrod model of social influence: The one-dimensional case

Science.gov (United States)

Gandica, Y.; Medina, E.; Bonalde, I.

2013-12-01

We propose a thermodynamic version of the Axelrod model of social influence. In one-dimensional (1D) lattices, the thermodynamic model becomes a coupled Potts model with a bonding interaction that increases with the site matching traits. We analytically calculate thermodynamic and critical properties for a 1D system and show that an order-disorder phase transition only occurs at T=0 independent of the number of cultural traits q and features F. The 1D thermodynamic Axelrod model belongs to the same universality class of the Ising and Potts models, notwithstanding the increase of the internal dimension of the local degree of freedom and the state-dependent bonding interaction. We suggest a unifying proposal to compare exponents across different discrete 1D models. The comparison with our Hamiltonian description reveals that in the thermodynamic limit the original out-of-equilibrium 1D Axelrod model with noise behaves like an ordinary thermodynamic 1D interacting particle system.

Braun-Le Chatelier principle in dissipative thermodynamics

OpenAIRE

Pavelka, Michal; Grmela, Miroslav

2016-01-01

Braun-Le Chatelier principle is a fundamental result of equilibrium thermodynamics, showing how stable equilibrium states shift when external conditions are varied. The principle follows from convexity of thermodynamic potential. Analogously, from convexity of dissipation potential it follows how steady non-equilibrium states shift when thermodynamic forces are varied, which is the extension of the principle to dissipative thermodynamics.

Thermodynamic approach to biomass gasification

International Nuclear Information System (INIS)

Boissonnet, G.; Seiler, J.M.

2003-01-01

The document presents an approach of biomass transformation in presence of steam, hydrogen or oxygen. Calculation results based on thermodynamic equilibrium are discussed. The objective of gasification techniques is to increase the gas content in CO and H 2 . The maximum content in these gases is obtained when thermodynamic equilibrium is approached. Any optimisation action of a process. will, thus, tend to approach thermodynamic equilibrium conditions. On the other hand, such calculations can be used to determine the conditions which lead to an increase in the production of CO and H 2 . An objective is also to determine transformation enthalpies that are an important input for process calculations. Various existing processes are assessed, and associated thermodynamic limitations are evidenced. (author)

Thermodynamics of geothermal fluids

Energy Technology Data Exchange (ETDEWEB)

Rogers, P.S.Z.

1981-03-01

A model to predict the thermodynamic properties of geothermal brines, based on a minimum amount of experimental data on a few key systems, is tested. Volumetric properties of aqueous sodium chloride, taken from the literature, are represented by a parametric equation over the range 0 to 300{sup 0}C and 1 bar to 1 kbar. Density measurements at 20 bar needed to complete the volumetric description also are presented. The pressure dependence of activity and thermal properties, derived from the volumetric equation, can be used to complete an equation of state for sodium chloride solutions. A flow calorimeter, used to obtain heat capacity data at high temperatures and pressures, is described. Heat capacity measurements, from 30 to 200{sup 0}C and 1 bar to 200 bar, are used to derive values for the activity coefficient and other thermodynamic properties of sodium sulfate solutions as a function of temperature. Literature data on the solubility of gypsum in mixed electrolyte solutions have been used to evaluate model parameters for calculating gypsum solubility in seawater and natural brines. Predictions of strontium and barium sulfate solubility in seawater also are given.

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...

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

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.

Experimental investigation and thermodynamic calculation of the Mg-Sr-Zr system

International Nuclear Information System (INIS)

Zhou, Hua; Chen, Chong; Du, Yong; Central South Univ., Hunan; Gong, Haoran

2016-01-01

Both experimental investigation and thermodynamic calculation were performed for the Mg-Sr-Zr system. Four decisive alloys were firstly selected and prepared using a powder metallurgy method to measure the isothermal section at 400 C via a combination of X-ray diffraction and electron probe microanalysis. No ternary compound has been observed for this ternary system. Four three-phase regions, (Mg) + (αZr) + Mg 17 Sr 2 , Mg 17 Sr 2 + (αZr) + Mg 38 Sr 9 , Mg 38 Sr 9 + (αZr) + Mg 23 Sr 6 , and Mg 23 Sr 6 + (αZr) + Mg 2 Sr, have been identified at 400 C. No appreciable ternary solubility has been detected in the binary Mg-Sr compounds. Phase transition temperatures of the Mg-Sr-Zr alloys were measured by means of differential scanning calorimetry. The thermodynamic calculations match well with the experimental data in the present work, indicating that no ternary thermodynamic parameters are needed for the thermodynamic description of this ternary system. In order to verify the reliability of the current thermodynamic calculations of the Mg-Sr-Zr system, eight as-cast alloys in the Mg-rich corner were also prepared. The calculated liquidus projection is consistent with the observed primary phase regions. The present thermodynamic calculations are reliable and can be used in the development of Mg alloys.

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

Thermodynamic Study of Tl6SBr4 Compound and Some Regularities in Thermodynamic Properties of Thallium Chalcohalides

Directory of Open Access Journals (Sweden)

Dunya Mahammad Babanly

2017-01-01

Full Text Available The solid-phase diagram of the Tl-TlBr-S system was clarified and the fundamental thermodynamic properties of Tl6SBr4 compound were studied on the basis of electromotive force (EMF measurements of concentration cells relative to a thallium electrode. The EMF results were used to calculate the relative partial thermodynamic functions of thallium in alloys and the standard integral thermodynamic functions (-ΔfG0, -ΔfH0, and S0298 of Tl6SBr4 compound. All data regarding thermodynamic properties of thallium chalcogen-halides are generalized and comparatively analyzed. Consequently, certain regularities between thermodynamic functions of thallium chalcogen-halides and their binary constituents as well as degree of ionization (DI of chemical bonding were revealed.

Extended Irreversible Thermodynamics

CERN Document Server

Jou, David

2010-01-01

This is the 4th edition of the highly acclaimed monograph on Extended Irreversible Thermodynamics, a theory that goes beyond the classical theory of irreversible processes. In contrast to the classical approach, the basic variables describing the system are complemented by non-equilibrium quantities. The claims made for extended thermodynamics are confirmed by the kinetic theory of gases and statistical mechanics. The book covers a wide spectrum of applications, and also contains a thorough discussion of the foundations and the scope of the current theories on non-equilibrium thermodynamics. For this new edition, the authors critically revised existing material while taking into account the most recent developments in fast moving fields such as heat transport in micro- and nanosystems or fast solidification fronts in materials sciences. Several fundamental chapters have been revisited emphasizing physics and applications over mathematical derivations. Also, fundamental questions on the definition of non-equil...

Phase equilibria and thermodynamic functions for Ag–Hg and Cu–Hg binary systems

International Nuclear Information System (INIS)

Liu, Yajun; Wang, Guan; Wang, Jiang; Chen, Yang; Long, Zhaohui

2012-01-01

Highlights: ► The thermodynamic properties of Ag–Hg and Cu–Hg are explored in order to facilitate dental materials design. ► A self-consistent set of thermodynamic parameters is obtained. ► The experimental information can be well reproduced by the optimized thermodynamic data. - Abstract: In order to facilitate the computational design of new amalgams for novel dental alloys, the phase equilibria, phase diagrams and thermodynamic functions for Ag–Hg and Cu–Hg binary systems are explored in this work, based on the CALPHAD framework and experimental characterizations. The Gibbs free energies of the solution phases as well as the stoichiometric phases are calculated, with the aid of enthalpies of mixing, activities, enthalpies of formation, and phase equilibrium data. The thermodynamic descriptions provided in this work enable the stabilities of each phase at various temperatures and compositions to be well described, which contribute to the establishment of a general database to design novel metallic dental materials.

Phase equilibria and thermodynamic functions for Ag-Hg and Cu-Hg binary systems

Energy Technology Data Exchange (ETDEWEB)

Liu, Yajun, E-mail: yajunliu@gatech.edu [School of Materials and Energy, Guangdong University of Technology, Guangzhou, Guangdong 510006 (China); Wang, Guan [School of Electromechanical Engineering, Guangdong University of Technology, Guangzhou, Guangdong 510006 (China); Wang, Jiang [School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin, Guangxi 541004 (China); Chen, Yang [Mining, Metallurgy and Materials Research Department, General Research Institute for Nonferrous Metals, Beijing 100088 (China); Long, Zhaohui [School of Mechanical Engineering, Xiangtan University, Xiangtan, Hunan 411105 (China)

2012-11-10

Highlights: Black-Right-Pointing-Pointer The thermodynamic properties of Ag-Hg and Cu-Hg are explored in order to facilitate dental materials design. Black-Right-Pointing-Pointer A self-consistent set of thermodynamic parameters is obtained. Black-Right-Pointing-Pointer The experimental information can be well reproduced by the optimized thermodynamic data. - Abstract: In order to facilitate the computational design of new amalgams for novel dental alloys, the phase equilibria, phase diagrams and thermodynamic functions for Ag-Hg and Cu-Hg binary systems are explored in this work, based on the CALPHAD framework and experimental characterizations. The Gibbs free energies of the solution phases as well as the stoichiometric phases are calculated, with the aid of enthalpies of mixing, activities, enthalpies of formation, and phase equilibrium data. The thermodynamic descriptions provided in this work enable the stabilities of each phase at various temperatures and compositions to be well described, which contribute to the establishment of a general database to design novel metallic dental materials.

Thermodynamic origin of nonimaging optics

Science.gov (United States)

Jiang, Lun; Winston, Roland

2016-10-01

Nonimaging 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 the designs of thermal and even photovoltaic systems. This 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. Much of the paper is pedagogical and retrospective. Some of the development of flowline designs will be introduced at the end and the connection between the thermodynamics and flowline design will be graphically presented. We will conclude with some speculative directions of where the ideas might lead.

Thermodynamic efficiency of solar concentrators.

Science.gov (United States)

Shatz, Narkis; Bortz, John; Winston, Roland

2010-04-26

The optical thermodynamic efficiency is a comprehensive metric that takes into account all loss mechanisms associated with transferring flux from the source to the target phase space, which may include losses due to inadequate design, non-ideal materials, fabrication errors, and less than maximal concentration. We discuss consequences of Fermat's principle of geometrical optics and review étendue dilution and optical loss mechanisms associated with nonimaging concentrators. We develop an expression for the optical thermodynamic efficiency which combines the first and second laws of thermodynamics. As such, this metric is a gold standard for evaluating the performance of nonimaging concentrators. We provide examples illustrating the use of this new metric for concentrating photovoltaic systems for solar power applications, and in particular show how skewness mismatch limits the attainable optical thermodynamic efficiency.

Thermodynamic assessment of the Sn–Sr system supported by first-principles calculations

International Nuclear Information System (INIS)

Zhao, Jingrui; Du, Yong; Zhang, Lijun; Wang, Aijun; Zhou, Liangcai; Zhao, Dongdong; Liang, Jianlie

2012-01-01

Highlights: ► All the literature data of Sn–Sr system is critically reviewed. ► First-principles calculation of enthalpy of formation is carried out for each compound. ► Thermodynamic parameters for Sn–Sr system are obtained by CALPHAD method. ► A hybrid approach of CALPHAD and first-principles calculations is recommended. - Abstract: A hybrid approach of CALPHAD and first-principles calculations was employed to perform a thermodynamic modeling of the Sn–Sr system. The experimental phase diagram and thermodynamic data available in the literature were critically reviewed. The enthalpies of formation for the 6 stoichiometric compounds (i.e. Sr 2 Sn, Sr 5 Sn 3 , SrSn, Sr 3 Sn 5 , SrSn 3 and SrSn 4 ) at 0 K were computed by means of first-principles calculations. These data were used as the experimental values in the optimization module PARROT in the subsequent CALPHAD assessment to provide thermodynamic parameters with sound physical meaning. A set of self-consistent thermodynamic parameters was finally obtained by considering reliable literature data and the first-principles computed results. Comprehensive comparisons between the calculated and measured quantities indicate that all the reliable experimental information can be satisfactorily accounted for by the present thermodynamic description.

Charged hard spheres in a uniform neutralizing background: The role of thermodynamics selfconsistence

International Nuclear Information System (INIS)

Badirkhan, Z.; Pastore, G.; Tosi, M.P.

1991-06-01

Calculations of the thermodynamic properties and pair distribution function of a one-component classical fluid of charged hard spheres in a uniform neutralizing background are reported and compared with Monte Carlo results of Hansen and Weis. Thermodynamic selfconsistence between the virial pressure and the fluctuations formula for the isothermal compressibility is enforced in the calculations by various alternative approaches. The role of thermodynamic selfconsistence is crucial to obtain a satisfactory quantitative description of this model fluid, in view of its applications in the theory of liquid metals and of dispersions of charged colloidal particles. (author). 23 refs, 4 figs, 3 tabs

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.)

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)

Thermodynamic aspects of information transfer in complex dynamical systems

Science.gov (United States)

Cafaro, Carlo; Ali, Sean Alan; Giffin, Adom

2016-02-01

From the Horowitz-Esposito stochastic thermodynamical description of information flows in dynamical systems [J. M. Horowitz and M. Esposito, Phys. Rev. X 4, 031015 (2014), 10.1103/PhysRevX.4.031015], it is known that while the second law of thermodynamics is satisfied by a joint system, the entropic balance for the subsystems is adjusted by a term related to the mutual information exchange rate between the two subsystems. In this article, we present a quantitative discussion of the conceptual link between the Horowitz-Esposito analysis and the Liang-Kleeman work on information transfer between dynamical system components [X. S. Liang and R. Kleeman, Phys. Rev. Lett. 95, 244101 (2005), 10.1103/PhysRevLett.95.244101]. In particular, the entropic balance arguments employed in the two approaches are compared. Notwithstanding all differences between the two formalisms, our work strengthens the Liang-Kleeman heuristic balance reasoning by showing its formal analogy with the recent Horowitz-Esposito thermodynamic balance arguments.

Chemical Equilibrium as Balance of the Thermodynamic Forces

OpenAIRE

Zilbergleyt, B.

2004-01-01

The article sets forth comprehensive basics of thermodynamics of chemical equilibrium as balance of the thermodynamic forces. Based on the linear equations of irreversible thermodynamics, De Donder definition of the thermodynamic force, and Le Chatelier's principle, new thermodynamics of chemical equilibrium offers an explicit account for multiple chemical interactions within the system. Basic relations between energetic characteristics of chemical transformations and reaction extents are bas...

Thermodynamic assessment of NdBr3 unary and LiBr-NdBr3 binary system

International Nuclear Information System (INIS)

Gong Weiping; Gaune-Escard, Marcelle

2006-01-01

Phase diagram and thermodynamic properties calculations were carried out on the NdBr 3 unary and the LiBr-NdBr 3 binary systems over the entire temperature and composition range, respectively. The Gibbs energy of NdBr 3 was evaluated using an independent polynomial to fit the experimental thermodynamic properties. The liquid phase in the LiBr-NdBr 3 system was described by the two sub-lattice ionic solution model (Li + ) P : (Br - , NdBr 6 -3 , NdBr 3 ) Q . Comparisons between the calculated phase diagram and thermodynamic quantities show that all reliable experimental information was satisfactorily accounted for by the present thermodynamic description

Thermodynamic light on black holes

International Nuclear Information System (INIS)

Davies, P.

1977-01-01

The existence of black holes and their relevance to our understanding of the nature of space and time are considered, with especial reference to the application of thermodynamic arguments which can reveal their energy-transfer processes in a new light. The application of thermodynamics to strongly gravitating systems promises some fascinating new insights into the nature of gravity. Situations can occur during gravitational collapse in which existing physics breaks down. Under these circumstances, the application of universal thermodynamical principles might be our only guide. (U.K.)

Experimental and thermodynamic investigation of Al-Cu-Nd ternary system

Energy Technology Data Exchange (ETDEWEB)

Bai, W.M. [School of Materials Science and Engineering, Central South University, Changsha, 410083 (China); Jiang, Y. [Hunan Sushi Guangbo Testing Techniques Co. LTD, Changsha (China); Guo, Z.Y.; Zeng, L.J.; Tan, M.Y. [School of Materials Science and Engineering, Central South University, Changsha, 410083 (China); Meggs, C. [School of Metallurgy and Materials, The University of Birmingham, Edgbaston, Birmingham, B15 2TT (United Kingdom); Zhang, L.G., E-mail: ligangzhang@csu.edu.cn [School of Materials Science and Engineering, Central South University, Changsha, 410083 (China); Liu, L.B., E-mail: pdc@csu.edu.cn [School of Materials Science and Engineering, Central South University, Changsha, 410083 (China); Jin, Z.P. [School of Materials Science and Engineering, Central South University, Changsha, 410083 (China)

2017-07-01

The phase relationships in the Al–Cu-Nd ternary system at 673 K have been investigated by X-ray powder diffraction (XRD) and scanning electron microscope (SEM) with energy disperse X-ray spectroscopy (EDS) in backscattered electron imaging (BSE) modes. The existence of six ternary Stoichiometric compounds, namely τ{sub 1}-Al{sub 8}Cu{sub 4}Nd, τ{sub 2}-Al{sub 9}Cu{sub 8}Nd{sub 2}, τ{sub 3}-Al{sub 6}Cu{sub 7}Nd, τ{sub 4}-Al{sub 2.4}Cu{sub 8.6}Nd, τ{sub 5}-Al{sub 3}CuNd, τ{sub 6}-AlCuNd, have been confirmed. A complete thermodynamic description of the Al–Cu-Nd ternary system coupled with the CALPHAD method is obtained based on experimental results and first-principles calculations. The calculated phase equilibria were in agreement with the available experimental data. - Highlights: • Phase relationships in the Al-Cu-Nd system has been systematically investigated. • 9 three-phase regions and 4 two-phase regions are confirmed. • A complete thermodynamic description of the Al-Cu-Nd system is obtained. • Results of first-principle calculation consist with thermodynamic calculation.

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.

The thermodynamical foundation of electronic conduction in solids

Science.gov (United States)

Bringuier, E.

2018-03-01

In elementary textbooks, the microscopic justification of Ohm’s local law in a solid medium starts with Drude’s classical model of electron transport and next discusses the quantum-dynamical and statistical amendments. In this paper, emphasis is laid instead upon the thermodynamical background motivated by the Joule-Lenz heating effect accompanying conduction and the fact that the conduction electrons are thermalized at the lattice temperature. Both metals and n-type semiconductors are considered; but conduction under a magnetic field is not. Proficiency in second-year thermodynamics and vector analysis is required from an undergraduate university student in physics so that the content of the paper can be taught to third-year students. The necessary elements of quantum mechanics are posited in this paper without detailed justification. We start with the equilibrium-thermodynamic notion of the chemical potential of the electron gas, the value of which distinguishes metals from semiconductors. Then we turn to the usage of the electrochemical potential in the description of near-equilibrium electron transport. The response of charge carriers to the electrochemical gradient involves the mobility, which is the reciprocal of the coefficient of the effective friction force opposing the carrier drift. Drude’s calculation of mobility is restated with the dynamical requirements of quantum physics. Where the carrier density is inhomogeneous, there appears diffusion, the coefficient of which is thermodynamically related to the mobility. Next, it is remarked that the release of heat was ignored in Drude’s original model. In this paper, the flow of Joule heat is handled thermodynamically within an energy balance where the voltage generator, the conduction electrons and the host lattice are involved in an explicit way. The notion of dissipation is introduced as the rate of entropy creation in a steady state. The body of the paper is restricted to the case of one

Local equilibrium and the second law of thermodynamics for irreversible systems with thermodynamic inertia.

Science.gov (United States)

Glavatskiy, K S

2015-10-28

Validity of local equilibrium has been questioned for non-equilibrium systems which are characterized by delayed response. In particular, for systems with non-zero thermodynamic inertia, the assumption of local equilibrium leads to negative values of the entropy production, which is in contradiction with the second law of thermodynamics. In this paper, we address this question by suggesting a variational formulation of irreversible evolution of a system with non-zero thermodynamic inertia. We introduce the Lagrangian, which depends on the properties of the normal and the so-called "mirror-image" systems. We show that the standard evolution equations, in particular, the Maxwell-Cattaneo-Vernotte equation, can be derived from the variational procedure without going beyond the assumption of local equilibrium. We also argue that the second law of thermodynamics in non-equilibrium should be understood as a consequence of the variational procedure and the property of local equilibrium. For systems with instantaneous response this leads to the standard requirement of the local instantaneous entropy production being always positive. However, if a system is characterized by delayed response, the formulation of the second law of thermodynamics should be altered. In particular, the quantity, which is always positive, is not the instantaneous entropy production, but the entropy production averaged over a proper time interval.

Local equilibrium and the second law of thermodynamics for irreversible systems with thermodynamic inertia

International Nuclear Information System (INIS)

Glavatskiy, K. S.

2015-01-01

Validity of local equilibrium has been questioned for non-equilibrium systems which are characterized by delayed response. In particular, for systems with non-zero thermodynamic inertia, the assumption of local equilibrium leads to negative values of the entropy production, which is in contradiction with the second law of thermodynamics. In this paper, we address this question by suggesting a variational formulation of irreversible evolution of a system with non-zero thermodynamic inertia. We introduce the Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” systems. We show that the standard evolution equations, in particular, the Maxwell-Cattaneo-Vernotte equation, can be derived from the variational procedure without going beyond the assumption of local equilibrium. We also argue that the second law of thermodynamics in non-equilibrium should be understood as a consequence of the variational procedure and the property of local equilibrium. For systems with instantaneous response this leads to the standard requirement of the local instantaneous entropy production being always positive. However, if a system is characterized by delayed response, the formulation of the second law of thermodynamics should be altered. In particular, the quantity, which is always positive, is not the instantaneous entropy production, but the entropy production averaged over a proper time interval

Stability of black holes based on horizon thermodynamics

Directory of Open Access Journals (Sweden)

Meng-Sen Ma

2015-12-01

Full Text Available On the basis of horizon thermodynamics we study the thermodynamic stability of black holes constructed in general relativity and Gauss–Bonnet gravity. In the framework of horizon thermodynamics there are only five thermodynamic variables E, P, V, T, S. It is not necessary to consider concrete matter fields, which may contribute to the pressure of black hole thermodynamic system. In non-vacuum cases, we can derive the equation of state, P=P(V,T. According to the requirements of stable equilibrium in conventional thermodynamics, we start from these thermodynamic variables to calculate the heat capacity at constant pressure and Gibbs free energy and analyze the local and global thermodynamic stability of black holes. It is shown that P>0 is the necessary condition for black holes in general relativity to be thermodynamically stable, however this condition cannot be satisfied by many black holes in general relativity. For black hole in Gauss–Bonnet gravity negative pressure can be feasible, but only local stable black hole exists in this case.

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

Thermodynamic study of selected monoterpenes

Czech Academy of Sciences Publication Activity Database

Štejfa, V.; Fulem, Michal; Růžička, K.; Červinka, C.; Rocha, M.A.A.; Santos, L.M.N.B.F.; Schröder, B.

2013-01-01

Roč. 60, MAY (2013), 117-125 ISSN 0021-9614 Institutional support: RVO:68378271 Keywords : monoterpenes * pinene * vapor pressure * heat capacity * vaporization and sublimation enthalpy * ideal - gas thermodynamic Subject RIV: BJ - Thermodynamics Impact factor: 2.423, year: 2013

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...

Thermodynamics II essentials

CERN Document Server

REA, The Editors of

2013-01-01

REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Thermodynamics II includes review of thermodynamic relations, power and refrigeration cycles, mixtures and solutions, chemical reactions, chemical equilibrium, and flow through nozzl

Concise chemical thermodynamics

CERN Document Server

Peters, APH

2010-01-01

EnergyThe Realm of ThermodynamicsEnergy BookkeepingNature's Driving ForcesSetting the Scene: Basic IdeasSystem and SurroundingsFunctions of StateMechanical Work and Expanding GasesThe Absolute Temperature Scale Forms of Energy and Their Interconversion Forms of Renewable Energy Solar Energy Wind Energy Hydroelectric Power Geothermal Energy Biomass Energy References ProblemsThe First Law of Thermodynamics Statement of the First Law Reversible Expansion of an Ideal GasConstant-Volume ProcessesConstant-Pressure ProcessesA New Function: EnthalpyRelationship between ?H and ?UUses and Conventions of

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

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

Thermodynamic metrics and optimal paths.

Science.gov (United States)

Sivak, David A; Crooks, Gavin E

2012-05-11

A fundamental problem in modern thermodynamics is how a molecular-scale machine performs useful work, while operating away from thermal equilibrium without excessive dissipation. To this end, we derive a friction tensor that induces a Riemannian manifold on the space of thermodynamic states. Within the linear-response regime, this metric structure controls the dissipation of finite-time transformations, and bestows optimal protocols with many useful properties. We discuss the connection to the existing thermodynamic length formalism, and demonstrate the utility of this metric by solving for optimal control parameter protocols in a simple nonequilibrium model.

Practical chemical thermodynamics for geoscientists

CERN Document Server

Fegley, Bruce, Jr

2012-01-01

Practical Chemical Thermodynamics for Geoscientists covers classical chemical thermodynamics and focuses on applications to practical problems in the geosciences, environmental sciences, and planetary sciences. This book will provide a strong theoretical foundation for students, while also proving beneficial for earth and planetary scientists seeking a review of thermodynamic principles and their application to a specific problem. Strong theoretical foundation and emphasis on applications Numerous worked examples in each chapter Brief historical summaries and biographies of key thermodynamicists-including their fundamental research and discoveries Extensive references to relevant literature.

Thermodynamic evolution far from equilibrium

Science.gov (United States)

Khantuleva, Tatiana A.

2018-05-01

The presented model of thermodynamic evolution of an open system far from equilibrium is based on the modern results of nonequilibrium statistical mechanics, the nonlocal theory of nonequilibrium transport developed by the author and the Speed Gradient principle introduced in the theory of adaptive control. Transition to a description of the system internal structure evolution at the mesoscopic level allows a new insight at the stability problem of non-equilibrium processes. The new model is used in a number of specific tasks.

Ruppeiner theory of black hole thermodynamics

International Nuclear Information System (INIS)

Aman, Jan E; Bedford, James; Grumiller, Daniel; Pidokrajt, Narit; Ward, John

2007-01-01

The Ruppeiner metric as determined by the Hessian of the Gibbs surface provides a geometric description of thermodynamic systems in equilibrium. An interesting example is a black hole in equilibrium with its own Hawking radiation. In this article, we present results from the Ruppeiner study of various black hole families from different gravity theories e.g. 2D dilaton gravity, BTZ, general relativity and higher-dimensional Einstein-Maxwell gravity

Contact Geometry of Mesoscopic Thermodynamics and Dynamics

Directory of Open Access Journals (Sweden)

Miroslav Grmela

2014-03-01

Full Text Available The time evolution during which macroscopic systems reach thermodynamic equilibrium states proceeds as a continuous sequence of contact structure preserving transformations maximizing the entropy. This viewpoint of mesoscopic thermodynamics and dynamics provides a unified setting for the classical equilibrium and nonequilibrium thermodynamics, kinetic theory, and statistical mechanics. One of the illustrations presented in the paper is a new version of extended nonequilibrium thermodynamics with fluxes as extra state variables.

eQuilibrator--the biochemical thermodynamics calculator.

Science.gov (United States)

Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

2012-01-01

The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like 'how much Gibbs energy is released by ATP hydrolysis at pH 5?' are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use.

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.

eQuilibrator—the biochemical thermodynamics calculator

Science.gov (United States)

Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

2012-01-01

The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like ‘how much Gibbs energy is released by ATP hydrolysis at pH 5?’ are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use. PMID:22064852

Diffusion approximations to the chemical master equation only have a consistent stochastic thermodynamics at chemical equilibrium.

Science.gov (United States)

Horowitz, Jordan M

2015-07-28

The stochastic thermodynamics of a dilute, well-stirred mixture of chemically reacting species is built on the stochastic trajectories of reaction events obtained from the chemical master equation. However, when the molecular populations are large, the discrete chemical master equation can be approximated with a continuous diffusion process, like the chemical Langevin equation or low noise approximation. In this paper, we investigate to what extent these diffusion approximations inherit the stochastic thermodynamics of the chemical master equation. We find that a stochastic-thermodynamic description is only valid at a detailed-balanced, equilibrium steady state. Away from equilibrium, where there is no consistent stochastic thermodynamics, we show that one can still use the diffusive solutions to approximate the underlying thermodynamics of the chemical master equation.

Applied thermodynamics: A new frontier for biotechnology

DEFF Research Database (Denmark)

Mollerup, Jørgen

2006-01-01

The scientific career of one of the most outstanding scientists in molecular thermodynamics, Professor John M. Prausnitz at Berkeley, reflects the change in the agenda of molecular thermodynamics, from hydrocarbon chemistry to biotechnology. To make thermodynamics a frontier for biotechnology...

Chemical Thermodynamics and Information Theory with Applications

CERN Document Server

Graham, Daniel J

2011-01-01

Thermodynamics and information touch theory every facet of chemistry. However, the physical chemistry curriculum digested by students worldwide is still heavily skewed toward heat/work principles established more than a century ago. Rectifying this situation, Chemical Thermodynamics and Information Theory with Applications explores applications drawn from the intersection of thermodynamics and information theory--two mature and far-reaching fields. In an approach that intertwines information science and chemistry, this book covers: The informational aspects of thermodynamic state equations The

Thermodynamics, kinetics and process control of nitriding

DEFF Research Database (Denmark)

Mittemeijer, Eric J.; Somers, Marcel A. J.

1999-01-01

As a prerequisite for predictability of properties obtained by a nitriding treatment of iron-based workpieces, the relation between the process parameters and the composition and structure of the surface layer produced must be known. At present (even) the description of thermodynamic equilibrium...... of pure iron-nitrogen phases has not been achieved fully. It has been shown that taking into account ordering of nitrogen in the epsilon and gamma' iron-nitride phases, leads to an improved understanding of the Fe-N phase diagram. Although thermodynamics indicate the state the system strives for......, the nitriding result is determined largely by the kinetics of the process. The nitriding kinetics have been shown to be characterised by the occurring local near-equilibria and stationary states at surfaces and interfaces, and the diffusion coefficient of nitrogen in the various phases, for which new data have...

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

Application of thermodynamics to silicate crystalline solutions

Science.gov (United States)

Saxena, S. K.

1972-01-01

A review of thermodynamic relations is presented, describing Guggenheim's regular solution models, the simple mixture, the zeroth approximation, and the quasi-chemical model. The possibilities of retrieving useful thermodynamic quantities from phase equilibrium studies are discussed. Such quantities include the activity-composition relations and the free energy of mixing in crystalline solutions. Theory and results of the study of partitioning of elements in coexisting minerals are briefly reviewed. A thermodynamic study of the intercrystalline and intracrystalline ion exchange relations gives useful information on the thermodynamic behavior of the crystalline solutions involved. Such information is necessary for the solution of most petrogenic problems and for geothermometry. Thermodynamic quantities for tungstates (CaWO4-SrWO4) are calculated.

An introduction to thermodynamics and statistical mechanics

CERN Document Server

Saxena, A K

2016-01-01

An Introduction to Thermodynamics and Statistical Mechanics aims to serve as a text book for undergraduate hons.and postgraduate students of physics. The book covers First Law of Thermodynamics, Entropy and Second Law ofThermodynamics, Thermodynamic Relations, The Statistical Basis of Thermodynamics, Microcanonical Ensemble,Classical Statistical and Canonical Distribution, Grand Canonical Ensemble, Quantum Statistical Mechanics, PhaseTransitions, Fluctuations, Irreversible Processes and Transport Phenomena (Diffusion).SALIENT FEATURES:iC* Offers students a conceptual development of the subjectiC* Review questions at the end of chapters.NEW TO THE SECOND EDITIONiC* PVT SurfacesiC* Real Heat EnginesiC* Van der Waals Models (Qualitative Considerations)iC* Cluster ExpansioniC* Brownian Motion (Einstein's Theory)

Phase equilibria for mixtures containing very many components. development and application of continuous thermodynamics for chemical process design

International Nuclear Information System (INIS)

Cotterman, R.L.; Bender, R.; Prausnitz, J.M.

1984-01-01

For some multicomponent mixtures, where detailed chemical analysis is not feasible, the compositio of the mixture may be described by a continuous distribution function of some convenient macroscopic property suc as normal boiling point or molecular weight. To attain a quantitative description of phase equilibria for such mixtures, this work has developed thermodynamic procedures for continuous systems; that procedure is called continuous thermodynamics. To illustrate, continuous thermodynamics is used to calculate dew points for natural-gas mixtures, solvent loss in a high-pressure absorber, and liquid-liquid phase equilibria in a polymer fractionation process. Continuous thermodynamics provides a rational method for calculating phase equilibria for those mixtures where complete chemical analysis is not available but where composition can be given by some statistical description. While continuous thermodynamics is only the logical limit of the well-known pseudo-component method, it is more efficient than that method because it is less arbitrary and it often requires less computer time

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

Thermodynamic optimization of power plants

NARCIS (Netherlands)

Haseli, Y.

2011-01-01

Thermodynamic Optimization of Power Plants aims to establish and illustrate comparative multi-criteria optimization of various models and configurations of power plants. It intends to show what optimization objectives one may define on the basis of the thermodynamic laws, and how they can be applied

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

Thermodynamic analysis of biochemical systems

International Nuclear Information System (INIS)

Yuan, Y.; Fan, L.T.; Shieh, J.H.

1989-01-01

Introduction of the concepts of the availability (or exergy), datum level materials, and the dead state has been regarded as some of the most significant recent developments in classical thermodynamics. Not only the available energy balance but also the material and energy balances of a biological system may be established in reference to the datum level materials in the dead state or environment. In this paper these concepts are illustrated with two examples of fermentation and are shown to be useful in identifying sources of thermodynamic inefficiency, thereby leading naturally to the rational definition of thermodynamic efficiency of a biochemical process

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

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

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

Structure and thermodynamics of molten salts

International Nuclear Information System (INIS)

Papatheodorou, G.N.

1983-01-01

This chapter investigates single-component molten salts and multicomponent salt mixtures. Molten salts provide an important testing ground for theories of liquids, solutions, and plasmas. Topics considered include molten salts as liquids (the pair potential, the radial distribution function, methods of characterization), single salts (structure, thermodynamic correlations), and salt mixtures (the thermodynamics of mixing; spectroscopy and structure). Neutron and X-ray scattering techniques are used to determine the structure of molten metal halide salts. The corresponding-states theory is used to obtain thermodynamic correlations on single salts. Structural information on salt mixtures is obtained by using vibrational (Raman) and electronic absorption spectroscopy. Charge-symmetrical systems and charge-unsymmetrical systems are used to examine the thermodynamics of salt mixtures

Black hole thermodynamics with conical defects

Energy Technology Data Exchange (ETDEWEB)

Appels, Michael [Centre for Particle Theory, Durham University,South Road, Durham, DH1 3LE (United Kingdom); Gregory, Ruth [Centre for Particle Theory, Durham University,South Road, Durham, DH1 3LE (United Kingdom); Perimeter Institute,31 Caroline Street North, Waterloo, ON, N2L 2Y5 (Canada); Kubiznák, David [Perimeter Institute,31 Caroline Street North, Waterloo, ON, N2L 2Y5 (Canada)

2017-05-22

Recently we have shown https://www.doi.org/10.1103/PhysRevLett.117.131303 how to formulate a thermodynamic first law for a single (charged) accelerated black hole in AdS space by fixing the conical deficit angles present in the spacetime. Here we show how to generalise this result, formulating thermodynamics for black holes with varying conical deficits. We derive a new potential for the varying tension defects: the thermodynamic length, both for accelerating and static black holes. We discuss possible physical processes in which the tension of a string ending on a black hole might vary, and also map out the thermodynamic phase space of accelerating black holes and explore their critical phenomena.

The thermodynamic basis of entransy and entransy dissipation

International Nuclear Information System (INIS)

Xu, Mingtian

2011-01-01

In the present work, the entransy and entransy dissipation are defined from the thermodynamic point of view. It is shown that the entransy is a state variable and can be employed to describe the second law of thermodynamics. For heat conduction, a principle of minimum entransy dissipation is established based on the second law of thermodynamics in terms of entransy dissipation, which leads to the governing equation of the steady Fourier heat conduction without heat source. Furthermore, we derive the expressions of the entransy dissipation in duct flows and heat exchangers from the second law of thermodynamics, which paves the way for applications of the entransy dissipation theory in heat exchanger design. -- Highlights: → The concepts of entransy and entransy dissipation are defined from the thermodynamic point of view. → We find that the entransy is a new thermodynamic property. → The second law of thermodynamics can be described by the entransy and entransy dissipation. → The expressions of entransy dissipation in duct flows and heat exchangers are derived from the second law of thermodynamics.

Analytical description of thermodynamic properties of steam, water and the phase interface for use in CFD

Science.gov (United States)

Hrubý, Jan; Duška, Michal

2014-03-01

We present a system of analytical equations for computation of all thermodynamic properties of dry steam and liquid water (undesaturated, saturated and metastable supersaturated) and properties of the liquid-vapor phase interface. The form of the equations is such that it enables computation of all thermodynamic properties for independent variables directly related to the balanced quantities - total mass, liquid mass, energy, momenta. This makes it suitable for the solvers of fluid dynamics equations in the conservative form. Thermodynamic properties of dry steam and liquid water are formulated in terms of special thermodynamic potentials and all properties are obtained as analytical derivatives. For the surface tension, the IAPWS formula is used. The interfacial internal energy is derived from the surface tension and it is used in the energy balance. Unlike common models, the present one provides real (contrary to perfect gas approximation) properties of steam and water and reflects the energetic effects due to the surface tension. The equations are based on re-fitting the reference formulation IAPWS-95 and selected experimental data. The mathematical structure of the equations is optimized for fast computation.

[Thermodynamics of the origin of life, evolution and aging].

Science.gov (United States)

Gladyshev, G P

2014-01-01

Briefly discusses the history of the search of thermodynamic approach to explain the origin of life, evolution and aging of living beings. The origin of life is the result of requirement by the quasi-equilibrium hierarchical thermodynamics, in particular, the supramolecular thermodynamics. The evolution and aging of living beings is accompanied with changes of chemical and supramolecular compositions of living bodies, as well as with changes in the composition and structure of all hierarchies of the living world. The thermodynamic principle of substance stability predicts the existence of a single genetic code in our universe. The thermodynamic theory optimizes physiology and medicine and recommends antiaging diets and medicines. Hierarchical thermodynamics forms the design diversity of culture and art. The thermodynamic theory of origin of life, evolution and aging is the development of Clausius-Gibbs thermodynamics. Hierarchical thermodynamics is the mirror of Darwin-Wallace's-theory.

Thermodynamics of negative absolute pressures

International Nuclear Information System (INIS)

Lukacs, B.; Martinas, K.

1984-03-01

The authors show that the possibility of negative absolute pressure can be incorporated into the axiomatic thermodynamics, analogously to the negative absolute temperature. There are examples for such systems (GUT, QCD) processing negative absolute pressure in such domains where it can be expected from thermodynamical considerations. (author)

Thermodynamic Curvature and Phase Transitions from Black Hole with a Coulomb-Like Field

International Nuclear Information System (INIS)

Han Yiwen; Hong Yun; Bao Zhiqing

2011-01-01

In this paper, we first investigate the thermodynamic features of the black hole with a coulomb-like field. Moreover, we obtain the geometric description of the black hole thermodynamics. We find that for the black hole with a coulomb-like field the Weinhold geometry is flat, whereas its Ruppeiner geometry is curved. For the heat capacity and curvature calculation shows the Ruppeiner geometry has a transition point. (general)

Thermodynamic efficiency of nonimaging concentrators

Science.gov (United States)

Shatz, Narkis; Bortz, John; Winston, Roland

2009-08-01

The purpose of a nonimaging concentrator is to transfer maximal flux from the phase space of a source to that of a target. A concentrator's performance can be expressed relative to a thermodynamic reference. We discuss consequences of Fermat's principle of geometrical optics. We review étendue dilution and optical loss mechanisms associated with nonimaging concentrators, especially for the photovoltaic (PV) role. We introduce the concept of optical thermodynamic efficiency which is a performance metric combining the first and second laws of thermodynamics. The optical thermodynamic efficiency is a comprehensive metric that takes into account all loss mechanisms associated with transferring flux from the source to the target phase space, which may include losses due to inadequate design, non-ideal materials, fabrication errors, and less than maximal concentration. As such, this metric is a gold standard for evaluating the performance of nonimaging concentrators. Examples are provided to illustrate the use of this new metric. In particular we discuss concentrating PV systems for solar power applications.

One Antimatter— Two Possible Thermodynamics

Directory of Open Access Journals (Sweden)

Alexander Y. Klimenko

2014-02-01

Full Text Available Conventional thermodynamics, which is formulated for our world populated by radiation and matter, can be extended to describe physical properties of antimatter in two mutually exclusive ways: CP-invariant or CPT-invariant. Here we refer to invariance of physical laws under charge (C, parity (P and time reversal (T transformations. While in quantum field theory CPT invariance is a theorem confirmed by experiments, the symmetry principles applied to macroscopic phenomena or to the whole of the Universe represent only hypotheses. Since both versions of thermodynamics are different only in their treatment of antimatter, but are the same in describing our world dominated by matter, making a clear experimentally justified choice between CP invariance and CPT invariance in context of thermodynamics is not possible at present. This work investigates the comparative properties of the CP- and CPT-invariant extensions of thermodynamics (focusing on the latter, which is less conventional than the former and examines conditions under which these extensions can be experimentally tested.

Thermodynamics of Growth, Non-Equilibrium Thermodynamics of Bacterial Growth : The Phenomenological and the Mosaic Approach

NARCIS (Netherlands)

Westerhoff, Hans V.; Lolkema, Juke S.; Otto, Roel; Hellingwerf, K

1982-01-01

Microbial growth is analyzed in terms of mosaic and phenomenological non-equilibrium thermodynamics. It turns out that already existing parameters devised to measure bacterial growth, such as YATP, µ, and Qsubstrate, have as thermodynamic equivalents flow ratio, output flow and input flow. With this

Thermodynamic modeling of the Na-X (X = Si, Ag, Cu, Cr systems

Directory of Open Access Journals (Sweden)

Hao D.

2012-01-01

Full Text Available The Na-X (X = Si, Ag, Cu, Cr systems have been critically reviewed and modeled by means of the CALPHAD approach. The two compounds, NaSi and Ag2Na, are treated as stoichiometric ones. By means of first-principles calculations, the enthalpies of formation at 0 K for the LT-NaSi (low temperature form of NaSi and Ag2Na have been computed to be -5210 and -29821.8 Jmol-1, respectively, with the desire to assist thermodynamic modeling. One set of self-consistent thermodynamic parameters is obtained for each of these binary systems. Comparisons between calculated and measured phase diagrams show that most of the experimental information can be satisfactorily accounted for by the present thermodynamic descriptions.

JAEA thermodynamic database for performance assessment of geological disposal of high-level and TRU wastes. Selection of thermodynamic data of molybdenum

International Nuclear Information System (INIS)

Kitamura, Akira; Kirishima, Akira; Saito, Takumi; Shibutani, Sanae; Tochiyama, Osamu

2010-06-01

Within the scope of the JAEA thermodynamic database project for performance assessment of geological disposal of high-level radioactive and TRU wastes, the selection of the thermodynamic data on the inorganic compounds and complexes of molybdenum were carried out. We focused to select thermodynamic data of aqueous species and compounds which could form under repository conditions for the disposal of radioactive wastes, i.e. relatively low concentration of molybdenum and from near neutral through alkaline conditions. Selection of thermodynamic data was based on the guidelines by the Nuclear Energy Agency in the Organisation for Economic Co-operation and Development (OECD/NEA). Extensive literature survey was performed and all the obtained articles were carefully reviewed to select the thermodynamic data for molybdenum. Thermodynamic data at 25degC and zero ionic strength were determined from accepted thermodynamic data which were considered to be reliable. We especially paid attention to select formation constant of molybdate ion (MoO 4 2- ) with hydrogen ion (H + ) in detail. This is the first report in showing selection of thermodynamic data for molybdenum with detailed reviewing process. (author)

Thermodynamics of intersecting black branes from interacting elementary branes

Energy Technology Data Exchange (ETDEWEB)

Morita, Takeshi [Department of Physics, Shizuoka University,836 Ohya, Suruga-ku, Shizuoka 422-8529 (Japan); Shiba, Shotaro [Maskawa Institute for Science and Culture, Kyoto Sangyo University,Kamigamo-Motoyama, Kita-ku, Kyoto 603-8555 (Japan)

2015-09-14

If an Einstein-Maxwell-Dilaton system admits the extreme brane solution in which no force works between the parallel branes, the collective motion of nearly parallel branes exhibits the thermodynamical properties which are coincident with those of the corresponding black branes at low energy regime (up to unfixed numerical factors). Hence it may provide the microscopic description of the black branes (p-soup proposal). This fact motivates us to test this proposal in the intersecting black branes which have multiple brane charges and/or momentum along the brane direction. We consider the case that the multiple branes satisfy the intersection rule and feel no force when they are static, and find the agreement to the black hole thermodynamics.

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

THERMODYNAMIC STUDIES ON THE CHARGE-TRANSFER ...

African Journals Online (AJOL)

... technique was employed to investigate thermodynamic parameters associated with the interaction ... KEY WORDS: Amitriptyline , chloranilic acid, thermodynamic parameters. Global Jnl Pure & Applied Sciences Vol.10(1) 2004: 147-153 ...

Thermodynamics for engineers

CERN Document Server

Wong, Kaufui Vincent

2011-01-01

Praise for the First Edition from Students: "It is a great thermodynamics text…I loved it!-Mathew Walters "The book is comprehensive and easy to understand. I love the real world examples and problems, they make you feel like you are learning something very practical."-Craig Paxton"I would recommend the book to friends."-Faure J. Malo-Molina"The clear diction, as well as informative illustrations and diagrams, help convey the material clearly to the reader."-Paul C. Start"An inspiring and effective tool for any aspiring scientist or engineer. Definitely the best book on Classical Thermodynamics out."-Seth Marini.

Thermodynamic equilibrium-air correlations for flowfield applications

Science.gov (United States)

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

1981-01-01

Equilibrium-air thermodynamic correlations have been developed for flowfield calculation procedures. A comparison between the postshock results computed by the correlation equations and detailed chemistry calculations is very good. The thermodynamic correlations are incorporated in an approximate inviscid flowfield code with a convective heating capability for the purpose of defining the thermodynamic environment through the shock layer. Comparisons of heating rates computed by the approximate code and a viscous-shock-layer method are good. In addition to presenting the thermodynamic correlations, the impact of several viscosity models on the convective heat transfer is demonstrated.

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.

JAEA thermodynamic database for performance assessment of geological disposal of high-level and TRU wastes. Selection of thermodynamic data of selenium

International Nuclear Information System (INIS)

Doi, Reisuke; Kitamura, Akira; Yui, Mikazu

2010-02-01

Within the scope of the JAEA thermodynamic database project for performance assessment of geological disposal of high-level and TRU radioactive wastes, the selection of the thermodynamic data on the inorganic compounds and complexes of selenium was carried out. Selection of thermodynamic data of selenium was based on a thermodynamic database of selenium published by the Nuclear Energy Agency in the Organisation for Economic Co-operation and Development (OECD/NEA). The remarks of a thermodynamic database by OECD/NEA found by the authors were noted in this report and then thermodynamic data was reviewed after surveying latest literatures. Some thermodynamic values of iron selenides were not selected by the OECD/NEA due to low reliability. But they were important for the performance assessment of geological disposal of radioactive wastes, so we selected them as a tentative value with specifying reliability and needs of the value to be determined. (author)

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.

Thermal physics kinetic theory and thermodynamics

CERN Document Server

Singh, Devraj; Yadav, Raja Ram

2016-01-01

THERMAL PHYSICS: Kinetic Theory and Thermodynamics is designed for undergraduate course in Thermal Physics and Thermodynamics. The book provides thorough understanding of the fundamental principles of the concepts in Thermal Physics. The book begins with kinetic theory, then moves on liquefaction, transport phenomena, the zeroth, first, second and third laws, thermodynamics relations and thermal conduction. The book concluded with radiation phenomenon. KEY FEATURES: * Include exercises * Short Answer Type Questions * Long Answer Type Questions * Numerical Problems * Multiple Choice Questions

On thermodynamic limits of entropy densities

NARCIS (Netherlands)

Moriya, H; Van Enter, A

We give some sufficient conditions which guarantee that the entropy density in the thermodynamic limit is equal to the thermodynamic limit of the entropy densities of finite-volume (local) Gibbs states.

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.

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.

Some aspects of plasma thermodynamics

International Nuclear Information System (INIS)

Gorgoraki, V.I.

1986-01-01

The objective reasons which have inhibited the development of a plasma-thermodynamics theory are discussed and the authors formulate the fundamental principles which can be the basis of a common plasma-thermodynamics theory. Two kinds of thermodynamic equilibrium plasmas are discussed, an isothermal plasma and a nonisothermal plasma. An isothermal plasma is a high-temperature plasma; the Saha-Eggert equation describes its behavior. A nonisothermal plasma is a low-temperature plasma, and the reactions taking place therein are purely plasma-chemical. The ionization equilibrium and the composition of such a plasma can be found with the aid of the equations presented in this paper

Fundamental functions in equilibrium thermodynamics

NARCIS (Netherlands)

Horst, H.J. ter

In the standard presentations of the principles of Gibbsian equilibrium thermodynamics one can find several gaps in the logic. For a subject that is as widely used as equilibrium thermodynamics, it is of interest to clear up such questions of mathematical rigor. In this paper it is shown that using

Elementary statistical thermodynamics a problems approach

CERN Document Server

Smith, Norman O

1982-01-01

This book is a sequel to my Chemical Thermodynamics: A Prob­ lems Approach published in 1967, which concerned classical thermodynamics almost exclusively. Most books on statistical thermodynamics now available are written either for the superior general chemistry student or for the specialist. The author has felt the need for a text which would bring the intermediate reader to the point where he could not only appreciate the roots of the subject but also have some facility in calculating thermodynamic quantities. Although statistical thermodynamics comprises an essential part of the college training of a chemist, its treatment in general physical chem­ istry texts is, of necessity, compressed to the point where the less competent student is unable to appreciate or comprehend its logic and beauty, and is reduced to memorizing a series of formulas. It has been my aim to fill this need by writing a logical account of the foundations and applications of the sub­ ject at a level which can be grasped by an under...

Thermodynamic data-base for metal fluorides

Energy Technology Data Exchange (ETDEWEB)

Yoo, Jae Hyung; Lee, Byung Gik; Kang, Young Ho and others

2001-05-01

This study is aimed at collecting useful data of thermodynamic properties of various metal fluorides. Many thermodynamic data for metal fluorides are needed for the effective development, but no report of data-base was published. Accordingly, the objective of this report is to rearrange systematically the existing thermodynamic data based on metal fluorides and is to use it as basic data for the development of pyrochemical process. The physicochemical properties of various metal fluorides and metals were collected from literature and such existing data base as HSC code, TAPP code, FACT code, JANAF table, NEA data-base, CRC handbook. As major contents of the thermodynamic data-base, the physicochemical properties such as formation energy, viscosity, density, vapor pressure, etc. were collected. Especially, some phase diagrams of eutectic molten fluorides are plotted and thermodynamic data of liquid metals are also compiled. In the future, the technical report is to be used as basic data for the development of the pyrochemical process which is being carried out as a long-term nuclear R and D project.

Thermodynamics of Inozemtsev's elliptic spin chain

International Nuclear Information System (INIS)

Klabbers, Rob

2016-01-01

We study the thermodynamic behaviour of Inozemtsev's long-range elliptic spin chain using the Bethe ansatz equations describing the spectrum of the model in the infinite-length limit. We classify all solutions of these equations in that limit and argue which of these solutions determine the spectrum in the thermodynamic limit. Interestingly, some of the solutions are not selfconjugate, which puts the model in sharp contrast to one of the model's limiting cases, the Heisenberg XXX spin chain. Invoking the string hypothesis we derive the thermodynamic Bethe ansatz equations (TBA-equations) from which we determine the Helmholtz free energy in thermodynamic equilibrium and derive the associated Y-system. We corroborate our results by comparing numerical solutions of the TBA-equations to a direct computation of the free energy for the finite-length hamiltonian. In addition we confirm numerically the interesting conjecture put forward by Finkel and González-López that the original and supersymmetric versions of Inozemtsev's elliptic spin chain are equivalent in the thermodynamic limit.

Thermodynamic data-base for metal fluorides

International Nuclear Information System (INIS)

Yoo, Jae Hyung; Lee, Byung Gik; Kang, Young Ho and others

2001-05-01

This study is aimed at collecting useful data of thermodynamic properties of various metal fluorides. Many thermodynamic data for metal fluorides are needed for the effective development, but no report of data-base was published. Accordingly, the objective of this report is to rearrange systematically the existing thermodynamic data based on metal fluorides and is to use it as basic data for the development of pyrochemical process. The physicochemical properties of various metal fluorides and metals were collected from literature and such existing data base as HSC code, TAPP code, FACT code, JANAF table, NEA data-base, CRC handbook. As major contents of the thermodynamic data-base, the physicochemical properties such as formation energy, viscosity, density, vapor pressure, etc. were collected. Especially, some phase diagrams of eutectic molten fluorides are plotted and thermodynamic data of liquid metals are also compiled. In the future, the technical report is to be used as basic data for the development of the pyrochemical process which is being carried out as a long-term nuclear R and D project

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

Thermodynamics, kinetics and process control of nitriding

DEFF Research Database (Denmark)

Mittemeijer, Eric J.; Somers, Marcel A. J.

1997-01-01

As a prerequisite for the predictability of properties obtained by a nitriding treatment of iron based workpieces, the relation between the process parameters and the composition and structure of the surface layer produced must be known. At present, even the description of thermodynamic equilibrium...... of pure Fe-N phases has not been fully achieved. It is shown that taking into account the ordering of nitrogen in the epsilon and gamma' iron nitride phases leads to an improved understanding of the Fe-N phase diagram. Although consideration of thermodynamics indicates the state the system strives for...... for process control of gaseous nitriding by monitoring the partial pressure of oxygen in the furnace using a solid state electrolyte is provided. At the time the work was carried out the authors were in the Laboratory of Materials Science, Delft University of Technology, Rotterdamseweg 137, 2628 AL Delft...

Thermodynamic properties of water solvating biomolecular surfaces

Science.gov (United States)

Heyden, Matthias

Changes in the potential energy and entropy of water molecules hydrating biomolecular interfaces play a significant role for biomolecular solubility and association. Free energy perturbation and thermodynamic integration methods allow calculations of free energy differences between two states from simulations. However, these methods are computationally demanding and do not provide insights into individual thermodynamic contributions, i.e. changes in the solvent energy or entropy. Here, we employ methods to spatially resolve distributions of hydration water thermodynamic properties in the vicinity of biomolecular surfaces. This allows direct insights into thermodynamic signatures of the hydration of hydrophobic and hydrophilic solvent accessible sites of proteins and small molecules and comparisons to ideal model surfaces. We correlate dynamic properties of hydration water molecules, i.e. translational and rotational mobility, to their thermodynamics. The latter can be used as a guide to extract thermodynamic information from experimental measurements of site-resolved water dynamics. Further, we study energy-entropy compensations of water at different hydration sites of biomolecular surfaces. This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft.

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.

The thermodynamic-buffer enzymes.

Science.gov (United States)

Stucki, J W

1980-08-01

Oxidative phosphorylation operates at optimal efficiency if and only if the condition of conductance matching L33/L11 = square root 1-q2 is fulfilled. In this relation L11 is the phenomenological conductance of phosphorylation, L33 the phenomenological conductance of the load, i.e. the irreversible ATP-utilizing processes in the cell, and q the degree of coupling of oxidative phosphorylation driven by respiration. Since during short time intervals L11 and q are constant whereas L33 fluctuates in the cell, oxidative phosphorylation would only rarely operate at optimal efficiency due to violation of conductance matching. This paper demonstrates that the reversible ATP-utilizing reaction catalyzed by adenylate kinase can effectively compensate deviations from conductance matching in the presence of a fluctuating L33 and hence allows oxidative phosphorylation to operate at optimal efficiency in the cell. Since the adenylate kinase reaction was found to buffer a thermodynamic potential, i.e. the phosphate potential, this finding was generalized to the concept of thermodynamic buffering. The thermodynamic buffering ability of the adenylate kinase reaction was demonstrated by experiments with incubated rat-liver mitochondria. Considerations of changes introduced in the entropy production by the adenylate kinase reaction allowed to establish the theoretical framework for thermodynamic buffering. The ability of thermodynamic buffering to compensate deviations from conductance matching in the presence of fluctuating loads was demonstrated by computer simulations. The possibility of other reversible ATP-utilizing reactions, like the ones catalyzed by creatine kinase and arginine kinase, to contribute to thermodynamic buffering is discussed. Finally, the comparison of the theoretically calculated steady-stae cytosolic adenine nucleotide concentrations with experimental data from perfused livers demonstrated that in livers from fed rats conductance matching is fulfilled on a

Surface dependency in thermodynamics of ideal gases

International Nuclear Information System (INIS)

Sisman, Altug

2004-01-01

The Casimir-like size effect rises in ideal gases confined in a finite domain due to the wave character of atoms. By considering this effect, thermodynamic properties of an ideal gas confined in spherical and cylindrical geometries are derived and compared with those in rectangular geometry. It is seen that an ideal gas exhibits an unavoidable quantum surface free energy and surface over volume ratio becomes a control variable on thermodynamic state functions in microscale. Thermodynamics turns into non-extensive thermodynamics and geometry difference becomes a driving force since the surface over volume ratio depends on the geometry

Analytical description of thermodynamic properties of steam, water and the phase interface for use in CFD

Directory of Open Access Journals (Sweden)

Hrubý Jan

2014-03-01

Full Text Available We present a system of analytical equations for computation of all thermodynamic properties of dry steam and liquid water (undesaturated, saturated and metastable supersaturated and properties of the liquid-vapor phase interface. The form of the equations is such that it enables computation of all thermodynamic properties for independent variables directly related to the balanced quantities - total mass, liquid mass, energy, momenta. This makes it suitable for the solvers of fluid dynamics equations in the conservative form. Thermodynamic properties of dry steam and liquid water are formulated in terms of special thermodynamic potentials and all properties are obtained as analytical derivatives. For the surface tension, the IAPWS formula is used. The interfacial internal energy is derived from the surface tension and it is used in the energy balance. Unlike common models, the present one provides real (contrary to perfect gas approximation properties of steam and water and reflects the energetic effects due to the surface tension. The equations are based on re-fitting the reference formulation IAPWS-95 and selected experimental data. The mathematical structure of the equations is optimized for fast computation.

Thermodynamics from Car to Kitchen

Science.gov (United States)

Auty, Geoff

2014-01-01

The historical background to the laws of thermodynamics is explained using examples we can all observe in the world around us, focusing on motorised transport, refrigeration and solar heating. This is not to be considered as an academic article. The purpose is to improve understanding of thermodynamics rather than impart new knowledge, and for…

Thermodynamic theory of black holes

Energy Technology Data Exchange (ETDEWEB)

Davies, P C.W. [King' s Coll., London (UK). Dept. of Mathematics

1977-04-21

The thermodynamic theory underlying black hole processes is developed in detail and applied to model systems. It is found that Kerr-Newman black holes undergo a phase transition at a = 0.68M or Q = 0.86M, where the heat capacity has an infinite discontinuity. Above the transition values the specific heat is positive, permitting isothermal equilibrium with a surrounding heat bath. Simple processes and stability criteria for various black hole situations are investigated. The limits for entropically favoured black hole formation are found. The Nernst conditions for the third law of thermodynamics are not satisfied fully for black holes. There is no obvious thermodynamic reason why a black hole may not be cooled down below absolute zero and converted into a naked singularity. Quantum energy-momentum tensor calculations for uncharged black holes are extended to the Reissner-Nordstrom case, and found to be fully consistent with the thermodynamic picture for Q < M. For Q < M the model predicts that 'naked' collapse also produces radiation, with such intensity that the collapsing matter is entirely evaporated away before a naked singularity can form.

Thermodynamic aspects of grain refinement of Al-Si alloys using Ti and B

Energy Technology Data Exchange (ETDEWEB)

Groebner, Joachim [Technical University of Clausthal, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany); Mirkovic, Djordje [Technical University of Clausthal, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany); Schmid-Fetzer, Rainer [Technical University of Clausthal, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany)]. E-mail: schmid-fetzer@tu-clausthal.de

2005-03-25

A thermodynamic assessment of ternary Al-Si-Ti phases was performed. Published datasets for the other subsystems were checked and adapted. Based on that, a consistent thermodynamic description of quaternary Al-Si-Ti-B alloys was generated. This was applied in a calculation of Al-Si-Ti-B phase diagram sections for practically relevant temperatures and compositions of Al-Si alloys from Al-rich to typical Al-Si foundry alloys. These stable and metastable phase diagrams could be correlated to many detailed aspects of possible reactions observed or suggested in experimental studies of grain refining. Understanding the mechanisms of grain refining of Al wrought alloys and Al-Si foundry alloys using titanium and boron requires a fundamental knowledge of both thermodynamic and kinetic aspects of this complex process. This work focuses exclusively on the thermodynamic aspects and the phase diagrams, which were not available for the quaternary alloys and partly incomplete and inconsistent for the ternary subsystems.

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

Thermodynamic analysis of elastic-plastic deformation

International Nuclear Information System (INIS)

Lubarda, V.

1981-01-01

The complete set of constitutive equations which fully describes the behaviour of material in elastic-plastic deformation is derived on the basis of thermodynamic analysis of the deformation process. The analysis is done after the matrix decomposition of the deformation gradient is introduced into the structure of thermodynamics with internal state variables. The free energy function, is decomposed. Derive the expressions for the stress response, entropy and heat flux, and establish the evolution equation. Finally, we establish the thermodynamic restrictions of the deformation process. (Author) [pt

Thermodynamic laws apply to brain function.

Science.gov (United States)

Salerian, Alen J

2010-02-01

Thermodynamic laws and complex system dynamics govern brain function. Thus, any change in brain homeostasis by an alteration in brain temperature, neurotransmission or content may cause region-specific brain dysfunction. This is the premise for the Salerian Theory of Brain built upon a new paradigm for neuropsychiatric disorders: the governing influence of neuroanatomy, neurophysiology, thermodynamic laws. The principles of region-specific brain function thermodynamics are reviewed. The clinical and supporting evidence including the paradoxical effects of various agents that alter brain homeostasis is demonstrated.

Thermodynamics of Binary Mixed Crystals in the Sub-quasi-chemical/Debye Approximation

Science.gov (United States)

van der Kemp, W. J. M.; Verdonk, M. L.

1995-03-01

A new statistical model for the description of the thermodynamic properties of binary mixed crystals is discussed. The model is based on an asymmetrical analogue of the quasi-chemical approximation and the Debye model of a solid. With two interchange -energy parameters and two interchange-Debye-temperature parameters, all important thermodynamic functions, at constant volume, of the binary mixed crystal can be calculated as a function of temperature and composition. The binary system {( 1 - x)Nai + xKI}(s) is used for illustration of the model.

The Theory of Thermodynamic Systems with Internal Variables of State: Necessary and Sufficient Conditions for Compliance with the Second Law of Thermodynamics

Science.gov (United States)

Shnip, A. I.

2018-01-01

Based on the entropy-free thermodynamic approach, a generalized theory of thermodynamic systems with internal variables of state is being developed. For the case of nonlinear thermodynamic systems with internal variables of state and linear relaxation, the necessary and sufficient conditions have been proved for fulfillment of the second law of thermodynamics in entropy-free formulation which, according to the basic theorem of the theory, are also necessary and sufficient for the existence of a thermodynamic potential. Moreover, relations of correspondence between thermodynamic systems with memory and systems with internal variables of state have been established, as well as some useful relations in the spaces of states of both types of systems.

Thermodynamics of urban population flows.

Science.gov (United States)

Hernando, A; Plastino, A

2012-12-01

Orderliness, reflected via mathematical laws, is encountered in different frameworks involving social groups. Here we show that a thermodynamics can be constructed that macroscopically describes urban population flows. Microscopic dynamic equations and simulations with random walkers underlie the macroscopic approach. Our results might be regarded, via suitable analogies, as a step towards building an explicit social thermodynamics.

Computational Design and Discovery of Ni-Based Alloys and Coatings: Thermodynamic Approaches Validated by Experiments

Energy Technology Data Exchange (ETDEWEB)

Liu, Zi-Kui [Pennsylvania State University; Gleeson, Brian [University of Pittsburgh; Shang, Shunli [Pennsylvania State University; Gheno, Thomas [University of Pittsburgh; Lindwall, Greta [Pennsylvania State University; Zhou, Bi-Cheng [Pennsylvania State University; Liu, Xuan [Pennsylvania State University; Ross, Austin [Pennsylvania State University

2018-04-23

This project developed computational tools that can complement and support experimental efforts in order to enable discovery and more efficient development of Ni-base structural materials and coatings. The project goal was reached through an integrated computation-predictive and experimental-validation approach, including first-principles calculations, thermodynamic CALPHAD (CALculation of PHAse Diagram), and experimental investigations on compositions relevant to Ni-base superalloys and coatings in terms of oxide layer growth and microstructure stabilities. The developed description included composition ranges typical for coating alloys and, hence, allow for prediction of thermodynamic properties for these material systems. The calculation of phase compositions, phase fraction, and phase stabilities, which are directly related to properties such as ductility and strength, was a valuable contribution, along with the collection of computational tools that are required to meet the increasing demands for strong, ductile and environmentally-protective coatings. Specifically, a suitable thermodynamic description for the Ni-Al-Cr-Co-Si-Hf-Y system was developed for bulk alloy and coating compositions. Experiments were performed to validate and refine the thermodynamics from the CALPHAD modeling approach. Additionally, alloys produced using predictions from the current computational models were studied in terms of their oxidation performance. Finally, results obtained from experiments aided in the development of a thermodynamic modeling automation tool called ESPEI/pycalphad - for more rapid discovery and development of new materials.

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.)

Thermodynamic DFT analysis of natural gas.

Science.gov (United States)

Neto, Abel F G; Huda, Muhammad N; Marques, Francisco C; Borges, Rosivaldo S; Neto, Antonio M J C

2017-08-01

Density functional theory was performed for thermodynamic predictions on natural gas, whose B3LYP/6-311++G(d,p), B3LYP/6-31+G(d), CBS-QB3, G3, and G4 methods were applied. Additionally, we carried out thermodynamic predictions using G3/G4 averaged. The calculations were performed for each major component of seven kinds of natural gas and to their respective air + natural gas mixtures at a thermal equilibrium between room temperature and the initial temperature of a combustion chamber during the injection stage. The following thermodynamic properties were obtained: internal energy, enthalpy, Gibbs free energy and entropy, which enabled us to investigate the thermal resistance of fuels. Also, we estimated an important parameter, namely, the specific heat ratio of each natural gas; this allowed us to compare the results with the empirical functions of these parameters, where the B3LYP/6-311++G(d,p) and G3/G4 methods showed better agreements. In addition, relevant information on the thermal and mechanic resistance of natural gases were investigated, as well as the standard thermodynamic properties for the combustion of natural gas. Thus, we show that density functional theory can be useful for predicting the thermodynamic properties of natural gas, enabling the production of more efficient compositions for the investigated fuels. Graphical abstract Investigation of the thermodynamic properties of natural gas through the canonical ensemble model and the density functional theory.

Thermodynamic Database for Zirconium Alloys

International Nuclear Information System (INIS)

Jerlerud Perez, Rosa

2003-05-01

For many decades zirconium alloys have been commonly used in the nuclear power industry as fuel cladding material. Besides their good corrosion resistance and acceptable mechanical properties the main reason of using these alloys is the low neutron absorption. Zirconium alloys are exposed to a very severe environment during the nuclear fission process and there is a demand for better design of this material. To meet this requirement a thermodynamic database is developed to support material designers. In this thesis some aspects about the development of a thermodynamic database for zirconium alloys are presented. A thermodynamic database represents an important facility in applying thermodynamic equilibrium calculations for a given material providing: 1) relevant information about the thermodynamic properties of the alloys e.g. enthalpies, activities, heat capacity, and 2) significant information for the manufacturing process e.g. heat treatment temperature. The basic information in the database is first the unary data, i.e. pure elements; those are taken from the compilation of the Scientific Group Thermodata Europe (SGTE) and then the binary and ternary systems. All phases present in those binary and ternary systems are described by means of the Gibbs energy dependence on composition and temperature. Many of those binary systems have been taken from published or unpublished works and others have been assessed in the present work. All the calculations have been made using Thermo C alc software and the representation of the Gibbs energy obtained by applying Calphad technique

Statistical thermodynamics of alloys

International Nuclear Information System (INIS)

Gokcen, N.A.

1986-01-01

This book presents information on the following topics: consequences of laws of thermodynamics; Helmholtz and Gibbs energies; analytical forms of excess partial molar properties; single-component and multicomponent equilibria; phase rules and diagrams; lever rule; fermions, bosons, and Boltzons; approximate equations; enthalpy and heat capacity; Pd-H system; hydrogen-metal systems; limitations of Wagner model; energy of electrons and hols; dopants in semiconductors; derived thermodynamic properties; simple equivalent circuit; calculation procedure; multicompoent diagrams re; Engel-Brewer theories; p-n junctions; and solar cells

On thermodynamics of methane+carbonaceous materials adsorption

KAUST Repository

Rahman, Kazi Afzalur

2012-01-01

This study presents the theoretical frameworks for the thermodynamic quantities namely the heat of adsorption, specific heat capacity, entropy, and enthalpy for the adsorption of methane onto various carbonaceous materials. The proposed theoretical frameworks are developed from the rigor of thermodynamic property surfaces of a single component adsorbate-adsorbent system and by incorporating the micropore filling theory approach, where the effect of adsorbed phase volume is considered. The abovementioned thermodynamic properties are quantitatively evaluated from the experimental uptake data for methane adsorption onto activated carbons such as Maxsorb III at temperatures ranging from 120 to 350 K and pressures up to 25 bar. Employing the proposed thermodynamic approaches, this paper shows the thermodynamic maps of the charge and discharge processes of adsorbed natural gas (ANG) storage system for understanding the behaviors of natural gas in ANG vessel. © 2011 Elsevier Ltd. All rights reserved.

JAEA thermodynamic database for performance assessment of geological disposal of high-level and TRU wastes. Selection of thermodynamic data of cobalt and nickel

International Nuclear Information System (INIS)

Kitamura, Akira; Yui, Mikazu; Kirishima, Akira; Saito, Takumi; Shibutani, Sanae; Tochiyama, Osamu

2009-11-01

Within the scope of the JAEA thermodynamic database project for performance assessment of geological disposal of high-level and TRU wastes, the selection of the thermodynamic data on the inorganic compounds and complexes of cobalt and nickel have been carried out. For cobalt, extensive literature survey has been performed and all the obtained literatures have been carefully reviewed to select the thermodynamic data. Selection of thermodynamic data of nickel has been based on a thermodynamic database published by the Nuclear Energy Agency in the Organisation for Economic Co-operation and Development (OECD/NEA), which has been carefully reviewed by the authors, and then thermodynamic data have been selected after surveying latest literatures. Based on the similarity of chemical properties between cobalt and nickel, complementary thermodynamic data of nickel and cobalt species expected under the geological disposal condition have been selected to complete the thermodynamic data set for the performance assessment of geological disposal of radioactive wastes. (author)

Introduction to physics mechanics, hydrodynamics thermodynamics

CERN Document Server

Frauenfelder, P

2013-01-01

Introduction of Physics: Mechanics , Hydrodynamics, Thermodynamics covers the principles of matter and its motion through space and time, as well as the related concepts of energy and force. This book is composed of eleven chapters, and begins with an introduction to the basic principles of mechanics, hydrodynamics, and thermodynamics. The subsequent chapters deal with the statics of rigid bodies and the dynamics of particles and rigid bodies. These topics are followed by discussions on elasticity, mechanics of fluids, the basic concept of thermodynamic, kinetic theory, and crystal structure o

Stochastic deformation of a thermodynamic symplectic structure

OpenAIRE

Kazinski, P. O.

2008-01-01

A stochastic deformation of a thermodynamic symplectic structure is studied. The stochastic deformation procedure is analogous to the deformation of an algebra of observables like deformation quantization, but for an imaginary deformation parameter (the Planck constant). Gauge symmetries of thermodynamics and corresponding stochastic mechanics, which describes fluctuations of a thermodynamic system, are revealed and gauge fields are introduced. A physical interpretation to the gauge transform...

Pyroelectric Energy Harvesting: With Thermodynamic-Based Cycles

OpenAIRE

Saber Mohammadi; Akram Khodayari

2012-01-01

This work deals with energy harvesting from temperature variations using ferroelectric materials as a microgenerator. The previous researches show that direct pyroelectric energy harvesting is not effective, whereas thermodynamic-based cycles give higher energy. Also, at different temperatures some thermodynamic cycles exhibit different behaviours. In this paper pyroelectric energy harvesting using Lenoir and Ericsson thermodynamic cycles has been studied numerically and the two cycles were c...

Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy

International Nuclear Information System (INIS)

Tang, Ying; Du, Yong; Zhang, Lijun; Yuan, Xiaoming; Kaptay, George

2012-01-01

Highlights: ► An exponential formulation to describe ternary excess Gibbs energy is proposed. ► Theoretical analysis is performed to verify stability of phase using new formulation. ► Al–Mg–Si system and its boundary binaries have been assessed by the new formulation. ► Present calculations for Al–Mg–Si system are more reasonable than previous ones. - Abstract: An exponential formulation was proposed to replace the linear interaction parameter in the Redlich–Kister (R–K) polynomial for the excess Gibbs energy of ternary solution phase. The theoretical analysis indicates that the proposed new exponential formulation can not only avoid the artificial miscibility gap at high temperatures but also describe the ternary system well. A thermodynamic description for the Al–Mg–Si system and its boundary binaries was then performed by using both R–K linear and exponential formulations. The inverted miscibility gaps occurring in the Mg–Si and the Al–Mg–Si systems at high temperatures due to the use of R–K linear polynomials are avoided by using the new formulation. Besides, the thermodynamic properties predicted with the new formulation confirm the general thermodynamic belief that the solution phase approaches to the ideal solution at infinite temperatures, which cannot be described with the traditional R–K linear polynomials.

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.

The discovery of thermodynamics

Science.gov (United States)

Weinberger, Peter

2013-07-01

Based on the idea that a scientific journal is also an "agora" (Greek: market place) for the exchange of ideas and scientific concepts, the history of thermodynamics between 1800 and 1910 as documented in the Philosophical Magazine Archives is uncovered. Famous scientists such as Joule, Thomson (Lord Kelvin), Clausius, Maxwell or Boltzmann shared this forum. Not always in the most friendly manner. It is interesting to find out, how difficult it was to describe in a scientific (mathematical) language a phenomenon like "heat", to see, how long it took to arrive at one of the fundamental principles in physics: entropy. Scientific progress started from the simple rule of Boyle and Mariotte dating from the late eighteenth century and arrived in the twentieth century with the concept of probabilities. Thermodynamics was the driving intellectual force behind the industrial revolution, behind the enormous social changes caused by this revolution. The history of thermodynamics is a fascinating story, which also gives insights into the mechanism that seem to govern science.

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 ...

International thermodynamic tables of the fluid state propylene (propene)

CERN Document Server

Angus, S; De Reuck, K M

2013-01-01

International Thermodynamic Tables of the Fluid State - 7 Propylene (Propene) is a compilation of internationally agreed values of the equilibrium thermodynamic properties of propylene. This book is composed of three chapters, and begins with the presentation of experimental result of thermodynamic studies compared with the equations used to generate the tables. The succeeding chapter deals with correlating equations for thermodynamic property determination of propylene. The last chapter provides the tabulations of the propylene's thermodynamic properties and constants. This book will prove

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.)

Modern Thermodynamics Based on the Extended Carnot Theorem

CERN Document Server

Wang, Jitao

2012-01-01

"Modern Thermodynamics- Based on the Extended Carnot Theorem" provides comprehensive definitions and mathematical expressions of both classical and modern thermodynamics. The goal is to develop the fundamental theory on an extended Carnot theorem without incorporating any extraneous assumptions. In particular, it offers a fundamental thermodynamic and calculational methodology for the synthesis of low-pressure diamonds. It also discusses many "abnormal phenomena", such as spiral reactions, cyclic reactions, chemical oscillations, low-pressure carat-size diamond growth, biological systems, and more. The book is intended for chemists and physicists working in thermodynamics, chemical thermodynamics, phase diagrams, biochemistry and complex systems, as well as graduate students in these fields. Jitao Wang is a professor emeritus at Fudan University, Shanghai, China.

A thermodynamic evaluation of the Fe-Nb system

International Nuclear Information System (INIS)

Srikanth, S.; Petric, A.

1994-01-01

An optimised set of thermodynamic functions consistent with the phase diagram was derived for the Fe-Nb system from information on phase equilibria and thermodynamic data available in the literature. The thermodynamic properties of the intermediate ε (Fe 2 Nb) phase were described using the sublattice model. A Redlich-Kister equation was used to describe the excess thermodynamic functions of the liquid, bcc and fcc phases. For the μ phase, the enthalpy of formation was estimated from Miedema's model. The interaction coefficients were evaluated using an optimisation procedure employing a conjugate gradient method. The phase diagram and the thermodynamic functions calculated from the evaluated parameters are in good agreement with experimental data. (orig.)

Thermodynamic calculations in ternary titanium–aluminium–manganese system

Directory of Open Access Journals (Sweden)

ANA I. KOSTOV

2008-04-01

Full Text Available Thermodynamic calculations in the ternary Ti–Al–Mn system are shown in this paper. The thermodynamic calculations were performed using the FactSage thermochemical software and database, with the aim of determining thermodynamic properties, such as activities, coefficient of activities, partial and integral values of the enthalpies and Gibbs energies of mixing and excess energies at two different temperatures: 2000 and 2100 K. Bearing in mind that no experimental data for the Ti–Al–Mn ternary system have been obtained or reported. The obtained results represent a good base for further thermodynamic analysis and may be useful as a comparison with some future critical experimental results and thermodynamic optimization of this system.

Development of Thermodynamic Conceptual Evaluation

Science.gov (United States)

Talaeb, P.; Wattanakasiwich, P.

2010-07-01

This research aims to develop a test for assessing student understanding of fundamental principles in thermodynamics. Misconceptions found from previous physics education research were used to develop the test. Its topics include heat and temperature, the zeroth and the first law of thermodynamics, and the thermodynamics processes. The content validity was analyzed by three physics experts. Then the test was administered to freshmen, sophomores and juniors majored in physics in order to determine item difficulties and item discrimination of the test. A few items were eliminated from the test. Finally, the test will be administered to students taking Physics I course in order to evaluate the effectiveness of Interactive Lecture Demonstrations that will be used for the first time at Chiang Mai University.

Statistical thermodynamics of clustered populations.

Science.gov (United States)

Matsoukas, Themis

2014-08-01

We present a thermodynamic theory for a generic population of M individuals distributed into N groups (clusters). We construct the ensemble of all distributions with fixed M and N, introduce a selection functional that embodies the physics that governs the population, and obtain the distribution that emerges in the scaling limit as the most probable among all distributions consistent with the given physics. We develop the thermodynamics of the ensemble and establish a rigorous mapping to regular thermodynamics. We treat the emergence of a so-called giant component as a formal phase transition and show that the criteria for its emergence are entirely analogous to the equilibrium conditions in molecular systems. We demonstrate the theory by an analytic model and confirm the predictions by Monte Carlo simulation.

Size- and shape-dependent surface thermodynamic properties of nanocrystals

Science.gov (United States)

Fu, Qingshan; Xue, Yongqiang; Cui, Zixiang

2018-05-01

As the fundamental properties, the surface thermodynamic properties of nanocrystals play a key role in the physical and chemical changes. However, it remains ambiguous about the quantitative influence regularities of size and shape on the surface thermodynamic properties of nanocrystals. Thus by introducing interface variables into the Gibbs energy and combining Young-Laplace equation, relations between the surface thermodynamic properties (surface Gibbs energy, surface enthalpy, surface entropy, surface energy and surface heat capacity), respectively, and size of nanocrystals with different shapes were derived. Theoretical estimations of the orders of the surface thermodynamic properties of nanocrystals agree with available experimental values. Calculated results of the surface thermodynamic properties of Au, Bi and Al nanocrystals suggest that when r > 10 nm, the surface thermodynamic properties linearly vary with the reciprocal of particle size, and when r < 10 nm, the effect of particle size on the surface thermodynamic properties becomes greater and deviates from linear variation. For nanocrystals with identical equivalent diameter, the more the shape deviates from sphere, the larger the surface thermodynamic properties (absolute value) are.

Modern thermodynamics from heat engines to dissipative structures

CERN Document Server

Kondepudi, Dilip

2014-01-01

Modern Thermodynamics: From Heat Engines to Dissipative Structures, Second Edition presents a comprehensive introduction to 20th century thermodynamics that can be applied to both equilibrium and non-equilibrium systems, unifying what was traditionally divided into 'thermodynamics' and 'kinetics' into one theory of irreversible processes. This comprehensive text, suitable for introductory as well as advanced courses on thermodynamics, has been widely used by chemists, physicists, engineers and geologists.  Fully revised and expanded, this new edition includes the following updates and featur

Mechanics, Waves and Thermodynamics

Science.gov (United States)

Ranjan Jain, Sudhir

2016-05-01

Figures; Preface; Acknowledgement; 1. Energy, mass, momentum; 2. Kinematics, Newton's laws of motion; 3. Circular motion; 4. The principle of least action; 5. Work and energy; 6. Mechanics of a system of particles; 7. Friction; 8. Impulse and collisions; 9. Central forces; 10. Dimensional analysis; 11. Oscillations; 12. Waves; 13. Sound of music; 14. Fluid mechanics; 15. Water waves; 16. The kinetic theory of gases; 17. Concepts and laws of thermodynamics; 18. Some applications of thermodynamics; 19. Basic ideas of statistical mechanics; Bibliography; Index.

Thermodynamics of Fluids Under Flow Second Edition

CERN Document Server

Jou, David; Criado-Sancho, Manuel

2011-01-01

This is the second edition of the book “Thermodynamics of Fluids under Flow,” which was published in 2000 and has now been corrected, expanded and updated. This is a companion book to our other title Extended irreversible thermodynamics (D. Jou, J. Casas-Vázquez and G. Lebon, Springer, 4th edition 2010), and of the textbook Understanding non-equilibrium thermodynamics (G. Lebon, D. Jou and J. Casas-Vázquez, Springer, 2008. The present book is more specialized than its counterpart, as it focuses its attention on the non-equilibrium thermodynamics of flowing fluids, incorporating non-trivial thermodynamic contributions of the flow, going beyond local equilibrium theories, i.e., including the effects of internal variables and of external forcing due to the flow. Whereas the book's first edition was much more focused on polymer solutions, with brief glimpses into ideal and real gases, the present edition covers a much wider variety of systems, such as: diluted and concentrated polymer solutions, polymer ble...

Thermodynamics of micellization from heat-capacity measurements.

Science.gov (United States)

Šarac, Bojan; Bešter-Rogač, Marija; Lah, Jurij

2014-06-23

Differential scanning calorimetry (DSC), the most important technique for studying the thermodynamics of structural transitions of biological macromolecules, is seldom used in quantitative thermodynamic studies of surfactant micellization/demicellization. The reason for this could be ascribed to an insufficient understanding of the temperature dependence of the heat capacity of surfactant solutions (DSC data) in terms of thermodynamics, which leads to problems with the design of experiments and interpretation of the output signals. We address these issues by careful design of DSC experiments performed with solutions of ionic and nonionic surfactants at various surfactant concentrations, and individual and global mass-action model analysis of the obtained DSC data. Our approach leads to reliable thermodynamic parameters of micellization for all types of surfactants, comparable with those obtained by using isothermal titration calorimetry (ITC). In summary, we demonstrate that DSC can be successfully used as an independent method to obtain temperature-dependent thermodynamic parameters for micellization. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

An Experimental Determination of Thermodynamic Values

Science.gov (United States)

Antony, Erling; Muccianti, Christine; Vogel, Tracy

2012-01-01

Measurements have been added to an old demonstration of chemical equilibria allowing the determination of thermodynamic constants. The experiment allows the students an opportunity to merge qualitative observations associated with Le Chatelier's principle and thermodynamic calculations using graphical techniques. (Contains 4 figures.)

International thermodynamic tables of the fluid state helium-4

CERN Document Server

de Reuck, K M; McCarty, R D

2013-01-01

International Thermodynamic Tables of the Fluid State Helium-4 presents the IUPAC Thermodynamic Tables for the thermodynamic properties of helium. The IUPAC Thermodynamic Tables Project has therefore encouraged the critical analysis of the available thermodynamic measurements for helium and their synthesis into tables. This book is divided into three chapters. The first chapter discusses the experimental results and compares with the equations used to generate the tables. These equations are supplemented by a vapor pressure equation, which represents the 1958 He-4 scale of temperature that is

Irreversible thermodynamics of Poisson processes with reaction.

Science.gov (United States)

Méndez, V; Fort, J

1999-11-01

A kinetic model is derived to study the successive movements of particles, described by a Poisson process, as well as their generation. The irreversible thermodynamics of this system is also studied from the kinetic model. This makes it possible to evaluate the differences between thermodynamical quantities computed exactly and up to second-order. Such differences determine the range of validity of the second-order approximation to extended irreversible thermodynamics.

From thermodynamics to the solutions in gravity theory

International Nuclear Information System (INIS)

Zhang, Hongsheng; Li, Xin-Zhou

2014-01-01

In a recent work, we present a new point of view to the relation of gravity and thermodynamics, in which we derive the Schwarzschild solution through thermodynamic considerations by the aid of the Misner–Sharp mass in an adiabatic system. In this Letter we continue to investigate the relation between gravity and thermodynamics for obtaining solutions via thermodynamics. We generalize our studies on gravi-thermodynamics in Einstein gravity to modified gravity theories. By using the first law with the assumption that the Misner–Sharp mass is the mass for an adiabatic system, we reproduce the Boulware–Deser–Cai solution in Gauss–Bonnet gravity. Using this gravi-thermodynamic thought, we obtain a NEW class of solution in F(R) gravity in an n-dimensional (n≥3) spacetime which permits three-type (n−2)-dimensional maximally symmetric subspace, as an extension of our recent three-dimensional black hole solution, and four-dimensional Clifton–Barrow solution in F(R) gravity

From thermodynamics to the solutions in gravity theory

Directory of Open Access Journals (Sweden)

Hongsheng Zhang

2014-10-01

Full Text Available In a recent work, we present a new point of view to the relation of gravity and thermodynamics, in which we derive the Schwarzschild solution through thermodynamic considerations by the aid of the Misner–Sharp mass in an adiabatic system. In this Letter we continue to investigate the relation between gravity and thermodynamics for obtaining solutions via thermodynamics. We generalize our studies on gravi-thermodynamics in Einstein gravity to modified gravity theories. By using the first law with the assumption that the Misner–Sharp mass is the mass for an adiabatic system, we reproduce the Boulware–Deser–Cai solution in Gauss–Bonnet gravity. Using this gravi-thermodynamic thought, we obtain a NEW class of solution in F(R gravity in an n-dimensional (n≥3 spacetime which permits three-type (n−2-dimensional maximally symmetric subspace, as an extension of our recent three-dimensional black hole solution, and four-dimensional Clifton–Barrow solution in F(R gravity.

Thermodynamics of the hexagonal close-packed iron-nitrogen system from first-principles

DEFF Research Database (Denmark)

Bakkedal, Morten Bjørn

to hexagonal systems and a numerically tractable extended equation of state is developed to describe thermody-namic equilibrium properties at finite temperature.The model is applied to ε-Fe3N specifically. Through the versatility of the model, equi-librium lattice parameters, the bulk modulus, and the thermal......First-principles thermodynamic models are developed for the hexagonal close-packed ε-Fe-N system. The system can be considered as a hexagonal close-packed host lattice of iron atoms and with the nitrogen atoms residing on a sublattice formed by the octahedral interstices. The iron host lattice...... is assumed fixed.The models are developed entirely from first-principles calculations based on fundamen-tal quantum mechanical calculation through the density functional theory approach with the atomic numbers and crystal structures as the only input parameters. A complete thermody-namic description should...

Experimental investigation and thermodynamic description of the In-Sb-Sn ternary system

Czech Academy of Sciences Publication Activity Database

Manasijevič, D.; Vřešťál, J.; Minic, D.; Kroupa, Aleš; Zivkovic, D.; Zivkovic, Z.

2008-01-01

Roč. 450, 1-2 (2008), s. 193-199 ISSN 0925-8388 R&D Projects: GA MŠk(CZ) OC08053 Institutional research plan: CEZ:AV0Z20410507 Keywords : In-Sb-Sn system * phase diagram * CALPHAD Subject RIV: BJ - Thermodynamics Impact factor: 1.510, year: 2008

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.

Thermodynamic behaviour of ruthenium at high temperatures

International Nuclear Information System (INIS)

Garisto, F.

1988-01-01

Thermodynamic equilibrium calculations are used to determine the chemical speciation of ruthenium under postulated reactor accident conditions. The speciation of ruthenium is determined for various values of temperature, pressure, oxygen partial pressure and ruthenium concentration. The importance of these variables, in particular the oxygen partial pressure, in determining the volatility of ruthenium is clearly demonstrated in this report. Reliable thermodynamic data are required to determine the behaviour of ruthenium using equilibrium calculations. Therefore, it was necessary to compile a thermodynamic database for the ruthenium species that can be formed under reactor accident conditions. The origin of the thermodynamic data for the ruthenium species included in our calculations is discussed in detail in Appendix A. 23 refs

Analytical description of thermodynamic properties of steam, water and the phase interface for use in CFD

OpenAIRE

Hrubý Jan; Duška Michal

2014-01-01

We present a system of analytical equations for computation of all thermodynamic properties of dry steam and liquid water (undesaturated, saturated and metastable supersaturated) and properties of the liquid-vapor phase interface. The form of the equations is such that it enables computation of all thermodynamic properties for independent variables directly related to the balanced quantities - total mass, liquid mass, energy, momenta. This makes it suitable for the solvers of fluid dynamics e...

Modern thermodynamics. Based on the extended Carnot theorem

Energy Technology Data Exchange (ETDEWEB)

Wang, Jitao [Fudan Univ., Shanghai (China). Microelectronics Dept.

2011-07-01

''Modern Thermodynamics- Based on the Extended Carnot Theorem'' provides comprehensive definitions and mathematical expressions of both classical and modern thermodynamics. The goal is to develop the fundamental theory on an extended Carnot theorem without incorporating any extraneous assumptions. In particular, it offers a fundamental thermodynamic and calculational methodology for the synthesis of low-pressure diamonds. It also discusses many ''abnormal phenomena'', such as spiral reactions, cyclic reactions, chemical oscillations, low-pressure carat-size diamond growth, biological systems, and more. The book is intended for chemists and physicists working in thermodynamics, chemical thermodynamics, phase diagrams, biochemistry and complex systems, as well as graduate students in these fields. Jitao Wang is a professor emeritus at Fudan University, Shanghai, China. (orig.)

Thermodynamic properties of uranium--mercury system

International Nuclear Information System (INIS)

Lee, T.S.

1979-01-01

The EMF values in the fused salt cells of the type U(α)/KCl--LiCl--BaCl 2 eutectic, UCl 3 /U--Hg alloy, for the different two-phase alloys in the uranium--mercury system have been measured and the thermodynamic properties of this system have been calculated. These calculated values are in good agreement with values based on mercury vapor pressure measurements made by previous investigators. The inconsistency of the thermodynamic properties with the phase diagram determined by Frost are also confirmed. A tentative phase diagram based on the thermodynamic properties measured in this work was constructed

Using Rubber-Elastic Material-Ideal Gas Analogies To Teach Introductory Thermodynamics. Part II: The Laws of Thermodynamics.

Science.gov (United States)

Smith, Brent

2002-01-01

Describes the laws of thermodynamics as a supplement to an introductory thermodynamics undergraduate course. Uses rubber-elastic materials (REM) which have strong analogies to the concept of ideal gas. Provides examples of the analogies between ideal gas and REM and mathematical analogies. (YDS)

First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system.

Directory of Open Access Journals (Sweden)

Xuan L Liu

Full Text Available The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT and phase-equilibria experiments that led to X-ray diffraction (XRD and electron probe micro-analysis (EPMA measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS calculations predict a large bcc-A2 (disordered/B2 (ordered miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.

Spacetime thermodynamics in the presence of torsion

Science.gov (United States)

Dey, Ramit; Liberati, Stefano; Pranzetti, Daniele

2017-12-01

It was shown by Jacobson in 1995 that the Einstein equation can be derived as a local constitutive equation for an equilibrium spacetime thermodynamics. With the aim to understand if such thermodynamical description is an intrinsic property of gravitation, many attempts have been made so far to generalize this treatment to a broader class of gravitational theories. Here we consider the case of the Einstein-Cartan theory as a prototype of theories with nonpropagating torsion. In doing so, we study the properties of Killing horizons in the presence of torsion, establish the notion of local causal horizon in Riemann-Cartan spacetimes, and derive the generalized Raychaudhuri equation for these kinds of geometries. Then, starting with the entropy that can be associated to these local causal horizons, we derive the Einstein-Cartan equation by implementing the Clausius equation. We outline two ways of proceeding with the derivation depending on whether we take torsion as a geometric field or as a matter field. In both cases we need to add internal entropy production terms to the Clausius equation as the shear and twist cannot be taken to be 0 a priori for our setup. This fact implies the necessity of a nonequilibrium thermodynamics treatment for the local causal horizon. Furthermore, it implies that a nonzero twist at the horizon in general contributes to the Hartle-Hawking tidal heating for black holes with possible implications for future observations.

Coupled thermodynamic-dynamic semi-analytical model of free piston Stirling engines

Energy Technology Data Exchange (ETDEWEB)

Formosa, F., E-mail: fabien.formosa@univ-savoie.f [Laboratoire SYMME, Universite de Savoie, BP 80439, 74944 Annecy le Vieux Cedex (France)

2011-05-15

Research highlights: {yields} The free piston Stirling behaviour relies on its thermal and dynamic features. {yields} A global semi-analytical model for preliminary design is developed. {yields} The model compared with NASA-RE1000 experimental data shows good correlations. -- Abstract: The study of free piston Stirling engine (FPSE) requires both accurate thermodynamic and dynamic modelling to predict its performances. The steady state behaviour of the engine partly relies on non linear dissipative phenomena such as pressure drop loss within heat exchangers which is dependant on the temperature within the associated components. An analytical thermodynamic model which encompasses the effectiveness and the flaws of the heat exchangers and the regenerator has been previously developed and validated. A semi-analytical dynamic model of FPSE is developed and presented in this paper. The thermodynamic model is used to define the thermal variables that are used in the dynamic model which evaluates the kinematic results. Thus, a coupled iterative strategy has been used to perform a global simulation. The global modelling approach has been validated using the experimental data available from the NASA RE-1000 Stirling engine prototype. The resulting coupled thermodynamic-dynamic model using a standardized description of the engine allows efficient and realistic preliminary design of FPSE.

Coupled thermodynamic-dynamic semi-analytical model of free piston Stirling engines

International Nuclear Information System (INIS)

Formosa, F.

2011-01-01

Research highlights: → The free piston Stirling behaviour relies on its thermal and dynamic features. → A global semi-analytical model for preliminary design is developed. → The model compared with NASA-RE1000 experimental data shows good correlations. -- Abstract: The study of free piston Stirling engine (FPSE) requires both accurate thermodynamic and dynamic modelling to predict its performances. The steady state behaviour of the engine partly relies on non linear dissipative phenomena such as pressure drop loss within heat exchangers which is dependant on the temperature within the associated components. An analytical thermodynamic model which encompasses the effectiveness and the flaws of the heat exchangers and the regenerator has been previously developed and validated. A semi-analytical dynamic model of FPSE is developed and presented in this paper. The thermodynamic model is used to define the thermal variables that are used in the dynamic model which evaluates the kinematic results. Thus, a coupled iterative strategy has been used to perform a global simulation. The global modelling approach has been validated using the experimental data available from the NASA RE-1000 Stirling engine prototype. The resulting coupled thermodynamic-dynamic model using a standardized description of the engine allows efficient and realistic preliminary design of FPSE.

Complexation thermodynamics of modified cyclodextrins

DEFF Research Database (Denmark)

Schönbeck, Jens Christian Sidney; Westh, Peter; Holm, Rene

2014-01-01

Inclusion complexes between two bile salts and a range of differently methylated β-cyclodextrins were studied in an attempt to rationalize the complexation thermodynamics of modified cyclodextrins. Calorimetric titrations at a range of temperatures provided precise values of the enthalpies (ΔH......°), entropies (ΔS°), and heat capacities (ΔCp) of complexation, while molecular dynamics simulations assisted the interpretation of the obtained thermodynamic parameters. As previously observed for several types of modified cyclodextrins, the substituents at the rims of the cyclodextrin induced large changes......° and then a strong decrease when the degree of substitution exceeded some threshold. Exactly the same trend was observed for ΔCp. The dehydration of nonpolar surface, as quantified by the simulations, can to a large extent explain the variation in the thermodynamic parameters. The methyl substituents form additional...

Warming to ecocide a thermodynamic diagnosis

CERN Document Server

Sangster, Alan J

2011-01-01

Suggests a route to avoiding runaway climate change by reinstating the greenhouse thermostat to its full operational capacity Addresses mankind's contribution to climate change from a thermodynamic perspective Describes and illustrates the power of thermodynamics to furnish insights into the thermal behaviour of complex physical systems

Thermodynamic modeling of the Co-Fe-O system

DEFF Research Database (Denmark)

Zhang, Weiwei; Chen, Ming

2013-01-01

As a part of the research project aimed at developing a thermodynamic database of the La-Sr-Co-Fe-O system for applications in Solid Oxide Fuel Cells (SOFCs), the Co-Fe-O subsystem was thermodynamically re-modeled in the present work using the CALPHAD methodology. The solid phases were described...... using the Compound Energy Formalism (CEF) and the ionized liquid was modeled with the ionic two-sublattice model based on CEF. A set of self-consistent thermodynamic parameters was obtained eventually. Calculated phase diagrams and thermodynamic properties are presented and compared with experimental...

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.

Thermodynamics-based models of transcriptional regulation with gene sequence.

Science.gov (United States)

Wang, Shuqiang; Shen, Yanyan; Hu, Jinxing

2015-12-01

Quantitative models of gene regulatory activity have the potential to improve our mechanistic understanding of transcriptional regulation. However, the few models available today have been based on simplistic assumptions about the sequences being modeled or heuristic approximations of the underlying regulatory mechanisms. In this work, we have developed a thermodynamics-based model to predict gene expression driven by any DNA sequence. The proposed model relies on a continuous time, differential equation description of transcriptional dynamics. The sequence features of the promoter are exploited to derive the binding affinity which is derived based on statistical molecular thermodynamics. Experimental results show that the proposed model can effectively identify the activity levels of transcription factors and the regulatory parameters. Comparing with the previous models, the proposed model can reveal more biological sense.

Speeds of Propagation in Classical and Relativistic Extended Thermodynamics

Directory of Open Access Journals (Sweden)

Müller Ingo

1999-01-01

Full Text Available The Navier-Stokes-Fourier theory of viscous, heat-conducting fluids provides parabolic equations and thus predicts infinite pulse speeds. Naturally this feature has disqualified the theory for relativistic thermodynamics which must insist on finite speeds and, moreover, on speeds smaller than $c$. The attempts at a remedy have proved heuristically important for a new systematic type of thermodynamics: Extended thermodynamics. That new theory has symmetric hyperbolic field equations and thus it provides finite pulse speeds. Extended thermodynamics is a whole hierarchy of theories with an increasing number of fields when gradients and rates of thermodynamic processes become steeper and faster. The first stage in this hierarchy is the 14-field theory which may already be a useful tool for the relativist in many applications. The 14 fields -- and further fields -- are conveniently chosen from the moments of the kinetic theory of gases. The hierarchy is complete only when the number of fields tends to infinity. In that case the pulse speed of non-relativistic extended thermodynamics tends to infinity while the pulse speed of relativistic extended thermodynamics tends to $c$, the speed of light. In extended thermodynamics symmetric hyperbolicity -- and finite speeds -- are implied by the concavity of the entropy density. This is still true in relativistic thermodynamics for a privileged entropy density which is the entropy density of the rest frame for non-degenerate gases.

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.

The realization and analysis of a new thermodynamic cycle for internal combustion engine

Directory of Open Access Journals (Sweden)

Dorić Jovan Ž.

2011-01-01

Full Text Available This paper presents description and thermodynamic analysis of a new thermodynamic cycle. Realization of this new cycle is possible to achieve with valveless internal combustion engine with more complete expansion. The main purpose of this new IC engine is to increase engines’ thermal efficiency. The engine was designed so that the thermodynamic changes of the working fluid are different than in conventional engines. Specific differences are reflected in a more complete expansion of the working fluid (the expansion stroke is larger than compression stroke, valveless gas flowing and complete discharge of residual combustion products from the combustion chamber. In this concept, the movement of the piston is different than in conventional piston mechanisms. The results obtained herein include the efficiency characteristics of irreversible reciprocating new engine cycle which is very similar to Miller cycle. The results show that with this thermodynamic cycle engine has higher efficiency than with the standard Otto cycle. In this article, the patent application material under number 2008/607 at the Intellectual Property Office of the Republic of Serbia was used.

Some consideration on the thermodynamics of the universe

International Nuclear Information System (INIS)

Hoenl, H.

1977-01-01

It is shown that the thermodynamics of the universe display certain features that are foreign to classical thermodynamics, the discrepancy having its origin in the cosmic expansion of the universe. This is apparent, for example, in the outstanding fact that in the early stages of the universe (some 10 5 or 10 6 years after the Big Bang) the distribution of matter was essentially homogeneous and, owing to the extremely high density and temperature, was in thermodynamic equilibrium. However, in its present state, after the formation of the celestial bodies, (the inhomogeneous phase of the universe), it has moved far away from thermodynamic equilibrium. It is stated that to prove entropy conservation during the homogeneous phase of the universe, one only needs the most general thermodynamical-statistical principles. (U,K)

Quantum thermodynamics: a nonequilibrium Green's function approach.

Science.gov (United States)

Esposito, Massimiliano; Ochoa, Maicol A; Galperin, Michael

2015-02-27

We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green's functions. The energy of the system and its coupling to the reservoirs are controlled by a slow external time-dependent force treated to first order beyond the quasistatic limit. We derive the four basic laws of thermodynamics and characterize reversible transformations. Stochastic thermodynamics is recovered in the weak coupling limit.

Stochastic and Macroscopic Thermodynamics of Strongly Coupled Systems

Directory of Open Access Journals (Sweden)

Christopher Jarzynski

2017-01-01

Full Text Available We develop a thermodynamic framework that describes a classical system of interest S that is strongly coupled to its thermal environment E. Within this framework, seven key thermodynamic quantities—internal energy, entropy, volume, enthalpy, Gibbs free energy, heat, and work—are defined microscopically. These quantities obey thermodynamic relations including both the first and second law, and they satisfy nonequilibrium fluctuation theorems. We additionally impose a macroscopic consistency condition: When S is large, the quantities defined within our framework scale up to their macroscopic counterparts. By satisfying this condition, we demonstrate that a unifying framework can be developed, which encompasses both stochastic thermodynamics at one end, and macroscopic thermodynamics at the other. A central element in our approach is a thermodynamic definition of the volume of the system of interest, which converges to the usual geometric definition when S is large. We also sketch an alternative framework that satisfies the same consistency conditions. The dynamics of the system and environment are modeled using Hamilton’s equations in the full phase space.

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

Thermodynamic extremal principles for irreversible processes in materials science

Czech Academy of Sciences Publication Activity Database

Fischer, F. D.; Svoboda, Jiří; Petryk, H.

2014-01-01

Roč. 67, APR (2014), s. 1-20 ISSN 1359-6454 Institutional support: RVO:68081723 Keywords : Non- equilibrium * Thermodynamics * Entropy * Onsager's principle * Thermodynamic extremal principles Subject RIV: BJ - Thermodynamics Impact factor: 4.465, year: 2014

Geometro-thermodynamics of tidal charged black holes

International Nuclear Information System (INIS)

Gergely, Laszlo Arpad; Pidokrajt, Narit; Winitzki, Sergei

2011-01-01

Tidal charged spherically symmetric vacuum brane black holes are characterized by their mass m and tidal charge q, an imprint of the five-dimensional Weyl curvature. For q>0 they are formally identical to the Reissner-Nordstroem black hole of general relativity. We study the thermodynamics and thermodynamic geometries of tidal charged black holes and discuss similarities and differences as compared to the Reissner-Nordstroe m black hole. As a similarity, we show that (for q>0) the heat capacity of the tidal charged black hole diverges on a set of measure zero of the parameter space, nevertheless both the regularity of the Ruppeiner metric and a Poincare stability analysis show no phase transition at those points. The thermodynamic state spaces being different indicates that the underlying statistical models could be different. We find that the q<0 parameter range, which enhances the localization of gravity on the brane, is thermodynamically preferred. Finally we constrain for the first time the possible range of the tidal charge from the thermodynamic limit on gravitational radiation efficiency at black hole mergers. (orig.)

Advanced thermodynamic (exergetic) analysis

International Nuclear Information System (INIS)

Tsatsaronis, G; Morosuk, T

2012-01-01

Exergy analysis is a powerful tool for developing, evaluating and improving an energy conversion system. However, the lack of a formal procedure in using the results obtained by an exergy analysis is one of the reasons for exergy analysis not being very popular among energy practitioners. Such a formal procedure cannot be developed as long as the interactions among components of the overall system are not being taken properly into account. Splitting the exergy destruction into unavoidable and avoidable parts in a component provides a realistic measure of the potential for improving the thermodynamic efficiency of this component. Alternatively splitting the exergy destruction into endogenous and exogenous parts provides information on the interactions among system components. Distinctions between avoidable and unavoidable exergy destruction on one side and endogenous and exogenous exergy destruction on the other side allow the engineer to focus on the thermodynamic inefficiencies that can be avoided and to consider the interactions among system components. The avoidable endogenous and the avoidable exogenous exergy destruction provide the best guidance for improving the thermodynamic performance of energy conversion systems.

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…

Extended thermodynamics in the early Universe

International Nuclear Information System (INIS)

Lukacs, B.

1985-01-01

It is a general belief that in some early stages of the evolution of the Universe, unequilibrium situations played important role. In order to incorporate some deviations from thermal equilibrium into the description of the evolution, an extension of the thermodynamic formalism is given, where, using the notion of ekaentropy, new terms are introduced into the Gibbs-Duhem relation for representing the deviation. Two situations are investigated in simplified models: the primordial thermalization in the symmetric phase of GUT, and the development of a nonthermal distribution for massive neutrinos. (author)

Hidden Symmetries for Thermodynamics and Emergence of Relativity

International Nuclear Information System (INIS)

Zhao Liu

2010-01-01

Erik Verlinde recently proposed an idea about the thermodynamic origin of gravity. Though this is a beautiful idea, which may resolve many long standing problems in the theories of gravity, it also raises many other problems. In this article I will comment on some of the problems of Verlinde's proposal with special emphasis on the thermodynamical origin of the principle of relativity. It is found that there is a large group of hidden symmetries of thermodynamics, which contains the Poincare group of the spacetime for which space is emergent. This explains the thermodynamic origin of the principle of relativity. (general)

Thermodynamics of charged Lovelock: AdS black holes

International Nuclear Information System (INIS)

Prasobh, C.B.; Suresh, Jishnu; Kuriakose, V.C.

2016-01-01

We investigate the thermodynamic behavior of maximally symmetric charged, asymptotically AdS black hole solutions of Lovelock gravity. We explore the thermodynamic stability of such solutions by the ordinary method of calculating the specific heat of the black holes and investigating its divergences which signal second-order phase transitions between black hole states. We then utilize the methods of thermodynamic geometry of black hole spacetimes in order to explain the origin of these points of divergence. We calculate the curvature scalar corresponding to a Legendre-invariant thermodynamic metric of these spacetimes and find that the divergences in the black hole specific heat correspond to singularities in the thermodynamic phase space. We also calculate the area spectrum for large black holes in the model by applying the Bohr-Sommerfeld quantization to the adiabatic invariant calculated for the spacetime. (orig.)

Thermodynamics of hairy black holes in Lovelock gravity

Science.gov (United States)

Hennigar, Robie A.; Tjoa, Erickson; Mann, Robert B.

2017-02-01

We perform a thorough study of the thermodynamic properties of a class of Lovelock black holes with conformal scalar hair arising from coupling of a real scalar field to the dimensionally extended Euler densities. We study the linearized equations of motion of the theory and describe constraints under which the theory is free from ghosts/tachyons. We then consider, within the context of black hole chemistry, the thermodynamics of the hairy black holes in the Gauss-Bonnet and cubic Lovelock theories. We clarify the connection between isolated critical points and thermodynamic singularities, finding a one parameter family of these critical points which occur for well-defined thermodynamic parameters. We also report on a number of novel results, including `virtual triple points' and the first example of a `λ-line' — a line of second order phase transitions — in black hole thermodynamics.

Thermodynamics of charged Lovelock: AdS black holes

Science.gov (United States)

Prasobh, C. B.; Suresh, Jishnu; Kuriakose, V. C.

2016-04-01

We investigate the thermodynamic behavior of maximally symmetric charged, asymptotically AdS black hole solutions of Lovelock gravity. We explore the thermodynamic stability of such solutions by the ordinary method of calculating the specific heat of the black holes and investigating its divergences which signal second-order phase transitions between black hole states. We then utilize the methods of thermodynamic geometry of black hole spacetimes in order to explain the origin of these points of divergence. We calculate the curvature scalar corresponding to a Legendre-invariant thermodynamic metric of these spacetimes and find that the divergences in the black hole specific heat correspond to singularities in the thermodynamic phase space. We also calculate the area spectrum for large black holes in the model by applying the Bohr-Sommerfeld quantization to the adiabatic invariant calculated for the spacetime.

Extrinsic and intrinsic curvatures in thermodynamic geometry

Energy Technology Data Exchange (ETDEWEB)

Hosseini Mansoori, Seyed Ali, E-mail: shossein@bu.edu [Department of Physics, Boston University, 590 Commonwealth Ave., Boston, MA 02215 (United States); Department of Physics, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Mirza, Behrouz, E-mail: b.mirza@cc.iut.ac.ir [Department of Physics, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Sharifian, Elham, E-mail: e.sharifian@ph.iut.ac.ir [Department of Physics, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of)

2016-08-10

We investigate the intrinsic and extrinsic curvatures of a certain hypersurface in thermodynamic geometry of a physical system and show that they contain useful thermodynamic information. For an anti-Reissner–Nordström-(A)de Sitter black hole (Phantom), the extrinsic curvature of a constant Q hypersurface has the same sign as the heat capacity around the phase transition points. The intrinsic curvature of the hypersurface can also be divergent at the critical points but has no information about the sign of the heat capacity. Our study explains the consistent relationship holding between the thermodynamic geometry of the KN-AdS black holes and those of the RN (J-zero hypersurface) and Kerr black holes (Q-zero hypersurface) ones [1]. This approach can easily be generalized to an arbitrary thermodynamic system.

Extrinsic and intrinsic curvatures in thermodynamic geometry

International Nuclear Information System (INIS)

Hosseini Mansoori, Seyed Ali; Mirza, Behrouz; Sharifian, Elham

2016-01-01

We investigate the intrinsic and extrinsic curvatures of a certain hypersurface in thermodynamic geometry of a physical system and show that they contain useful thermodynamic information. For an anti-Reissner–Nordström-(A)de Sitter black hole (Phantom), the extrinsic curvature of a constant Q hypersurface has the same sign as the heat capacity around the phase transition points. The intrinsic curvature of the hypersurface can also be divergent at the critical points but has no information about the sign of the heat capacity. Our study explains the consistent relationship holding between the thermodynamic geometry of the KN-AdS black holes and those of the RN (J-zero hypersurface) and Kerr black holes (Q-zero hypersurface) ones [1]. This approach can easily be generalized to an arbitrary thermodynamic system.

pycalphad: CALPHAD-based Computational Thermodynamics in Python

Directory of Open Access Journals (Sweden)

Richard Otis

2017-01-01

Full Text Available The pycalphad software package is a free and open-source Python library for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria using the CALPHAD method. It provides routines for reading thermodynamic databases and solving the multi-component, multi-phase Gibbs energy minimization problem. The pycalphad software project advances the state of thermodynamic modeling by providing a flexible yet powerful interface for manipulating CALPHAD data and models. The key feature of the software is that the thermodynamic models of individual phases and their associated databases can be programmatically manipulated and overridden at run-time without modifying any internal solver or calculation code. Because the models are internally decoupled from the equilibrium solver and the models themselves are represented symbolically, pycalphad is an ideal tool for CALPHAD database development and model prototyping.

Stochastic approach to equilibrium and nonequilibrium thermodynamics.

Science.gov (United States)

Tomé, Tânia; de Oliveira, Mário J

2015-04-01

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

Thermodynamics from concepts to applications

CERN Document Server

Shavit, Arthur

2008-01-01

The book presents a logical methodology for solving problems in the context of conservation laws and property tables or equations. The authors elucidate the terms around which thermodynamics has historically developed, such as work, heat, temperature, energy, and entropy. Using a pedagogical approach that builds from basic principles to laws and eventually corollaries of the laws, the text enables students to think in clear and correct thermodynamic terms as well as solve real engineering problems.

Thermodynamics, maximum power, and the dynamics of preferential river flow structures at the continental scale

Directory of Open Access Journals (Sweden)

A. Kleidon

2013-01-01

Full Text Available The organization of drainage basins shows some reproducible phenomena, as exemplified by self-similar fractal river network structures and typical scaling laws, and these have been related to energetic optimization principles, such as minimization of stream power, minimum energy expenditure or maximum "access". Here we describe the organization and dynamics of drainage systems using thermodynamics, focusing on the generation, dissipation and transfer of free energy associated with river flow and sediment transport. We argue that the organization of drainage basins reflects the fundamental tendency of natural systems to deplete driving gradients as fast as possible through the maximization of free energy generation, thereby accelerating the dynamics of the system. This effectively results in the maximization of sediment export to deplete topographic gradients as fast as possible and potentially involves large-scale feedbacks to continental uplift. We illustrate this thermodynamic description with a set of three highly simplified models related to water and sediment flow and describe the mechanisms and feedbacks involved in the evolution and dynamics of the associated structures. We close by discussing how this thermodynamic perspective is consistent with previous approaches and the implications that such a thermodynamic description has for the understanding and prediction of sub-grid scale organization of drainage systems and preferential flow structures in general.

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

Black-hole thermodynamics

International Nuclear Information System (INIS)

Bekenstein, J.D.

1980-01-01

Including black holes in the scheme of thermodynamics has disclosed a deep-seated connection between gravitation, heat and the quantum that may lead us to a synthesis of the corresponding branches of physics

An Impact of Thermodynamic Processes in Human Bodies on Performance Reliability of Individuals

Directory of Open Access Journals (Sweden)

Smalko Zbigniew

2015-01-01

Full Text Available The article presents the problem of the influence of thermodynamic factors on human fallibility in different zones of thermal discomfort. Describes the processes of energy in the human body. Been given a formal description of the energy balance of the human body thermoregulation. Pointed to human reactions to temperature changes of internal and external environment, including reactions associated with exercise. The methodology to estimate and determine the reliability of indicators of human basal acting in different zones of thermal discomfort. The significant effect of thermodynamic factors on the reliability and security ofperson.

Optimization of powered Stirling heat engine with finite speed thermodynamics

International Nuclear Information System (INIS)

Ahmadi, Mohammad H.; Ahmadi, Mohammad Ali; Pourfayaz, Fathollah; Bidi, Mokhtar; Hosseinzade, Hadi; Feidt, Michel

2016-01-01

Highlights: • Based on finite speed method and direct method, the optimal performance is investigated. • The effects of major parameters on the optimal performance are investigated. • The accuracy of the results was compared with previous works. - Abstract: Popular thermodynamic analyses including finite time thermodynamic analysis was lately developed based upon external irreversibilities while internal irreversibilities such as friction, pressure drop and entropy generation were not considered. The aforementioned disadvantage reduces the reliability of the finite time thermodynamic analysis in the design of an accurate Stirling engine model. Consequently, the finite time thermodynamic analysis could not sufficiently satisfy researchers for implementing in design and optimization issues. In this study, finite speed thermodynamic analysis was employed instead of finite time thermodynamic analysis for studying Stirling heat engine. The finite speed thermodynamic analysis approach is based on the first law of thermodynamics for a closed system with finite speed and the direct method. The effects of heat source temperature, regenerating effectiveness, volumetric ratio, piston stroke as well as rotational speed are included in the analysis. Moreover, maximum output power in optimal rotational speed was calculated while pressure losses in the Stirling engine were systematically considered. The result reveals the accuracy and the reliability of the finite speed thermodynamic method in thermodynamic analysis of Stirling heat engine. The outcomes can help researchers in the design of an appropriate and efficient Stirling engine.

Thermodynamic analysis of algal biocrude production

International Nuclear Information System (INIS)

Beal, C.M.; Hebner, R.E.; Webber, M.E.

2012-01-01

Although algal biofuels possess great potential, profitable production is quite challenging. Much of this challenge is rooted in the thermodynamic constraints associated with producing fuels with high energy, low entropy, and high exergy from dispersed materials. In this study, a preliminary thermodynamic analysis is presented that calculates the energy, entropy, and exergy of the intermediate products for algal biocrude production. These values are also used in an initial attempt to characterize the thermodynamic efficiency of that system. The production pathway is simplified by assuming ideal solutions throughout. Results for the energy and exergy efficiencies, and the first-order energy and exergy return on investment, of the system are given. The summary finding is that the first-order energy return on investment in the best case considered could be as high as 520, as compared to 1.7 × 10 −3 in the experimental unit under development. While this analysis shows that significant improvement may be possible, the ultimate thermodynamic efficiency of algal biofuels likely lies closer to the moderate case examined here, which yielded a first-order energy return on investment of 10. For perspective, the first-order energy return on investment for oil and gas production has been estimated in the literature to be ∼35. -- Highlights: ► A first-principles thermodynamic analysis was conducted for algal biocrude production. ► The energy, entropy, and exergy was determined for each intermediate product by assuming the products were ideal solutions. ► The thermodynamic properties were used to calculate the energy and exergy return on investments for three cases. ► It was determined that the energy and exergy return on investments could be as high as ∼500. ► More realistic assumptions for efficient systems yielded return on investments on the order of 10.

Understanding the Thermodynamics of Biological Order

Science.gov (United States)

Peterson, Jacob

2012-01-01

By growth in size and complexity (i.e., changing from more probable to less probable states), plants and animals appear to defy the second law of thermodynamics. The usual explanation describes the input of nutrient and sunlight energy into open thermodynamic systems. However, energy input alone does not address the ability to organize and create…

JAEA thermodynamic database for performance assessment of geological disposal of high-level and TRU wastes. Refinement of thermodynamic data for trivalent actinoids and samarium

International Nuclear Information System (INIS)

Kitamura, Akira; Fujiwara, Kenso; Yui, Mikazu

2010-01-01

Within the scope of the JAEA thermodynamic database project for performance assessment of geological disposal of high-level radioactive and TRU wastes, the refinement of the thermodynamic data for the inorganic compounds and complexes of trivalent actinoids (actinium(III), plutonium(III), americium(III) and curium(III)) and samarium(III) was carried out. Refinement of thermodynamic data for these elements was based on the thermodynamic database for americium published by the Nuclear Energy Agency in the Organisation for Economic Co-operation and Development (OECD/NEA). Based on the similarity of chemical properties among trivalent actinoids and samarium, complementary thermodynamic data for their species expected under the geological disposal conditions were selected to complete the thermodynamic data set for the performance assessment of geological disposal of radioactive wastes. (author)

Thermodynamical analysis of human thermal comfort

International Nuclear Information System (INIS)

Prek, Matjaz

2006-01-01

Traditional methods of human thermal comfort analysis are based on the first law of thermodynamics. These methods use an energy balance of the human body to determine heat transfer between the body and its environment. By contrast, the second law of thermodynamics introduces the useful concept of exergy. It enables the determination of the exergy consumption within the human body dependent on human and environmental factors. Human body exergy consumption varies with the combination of environmental (room) conditions. This process is related to human thermal comfort in connection with temperature, heat, and mass transfer. In this paper a thermodynamic analysis of human heat and mass transfer based on the 2nd law of thermodynamics in presented. It is shown that the human body's exergy consumption in relation to selected human parameters exhibits a minimal value at certain combinations of environmental parameters. The expected thermal sensation also shows that there is a correlation between exergy consumption and thermal sensation. Thus, our analysis represents an improvement in human thermal modelling and gives more information about the environmental impact on expected human thermal sensation

Chemical Product Design: A new challenge of applied thermodynamics

DEFF Research Database (Denmark)

Abildskov, Jens; Kontogeorgis, Georgios

2004-01-01

, and then to outline some specific examples from our research activities in the area of thermodynamics for chemical products. The examples cover rather diverse areas such as interrelation between thermodynamic and engineering properties in detergents (surfactants), paint thermodynamics and the development of models...

Quantum and thermodynamic aspects of Black Holes

International Nuclear Information System (INIS)

Sande e Lemos, J.P. de; Videira, A.L.L.

1983-01-01

The main results originating from the attempts of trying to incorporate quantum and thermodynamic properties and concepts to the gravitational system black hole, essentially the Hawking effect and the four laws of thermodynamics are reviewed. (Author) [pt

Universality of P−V criticality in horizon thermodynamics

Energy Technology Data Exchange (ETDEWEB)

Hansen, Devin; Kubizňák, David [Perimeter Institute,31 Caroline St. N., Waterloo, Ontario, N2L 2Y5 (Canada); Department of Physics and Astronomy, University of Waterloo,Waterloo, Ontario, N2L 3G1 (Canada); Mann, Robert B. [Department of Physics and Astronomy, University of Waterloo,Waterloo, Ontario, N2L 3G1 (Canada)

2017-01-11

We study P−V criticality of black holes in Lovelock gravities in the context of horizon thermodynamics. The corresponding first law of horizon thermodynamics emerges as one of the Einstein-Lovelock equations and assumes the universal (independent of matter content) form δE=TδS−PδV, where P is identified with the total pressure of all matter in the spacetime (including a cosmological constant Λ if present). We compare this approach to recent advances in extended phase space thermodynamics of asymptotically AdS black holes where the ‘standard’ first law of black hole thermodynamics is extended to include a pressure-volume term, where the pressure is entirely due to the (variable) cosmological constant. We show that both approaches are quite different in interpretation. Provided there is sufficient non-linearity in the gravitational sector, we find that horizon thermodynamics admits the same interesting black hole phase behaviour seen in the extended case, such as a Hawking-Page transition, Van der Waals like behaviour, and the presence of a triple point. We also formulate the Smarr formula in horizon thermodynamics and discuss the interpretation of the quantity E appearing in the horizon first law.

Universality of P−V criticality in horizon thermodynamics

International Nuclear Information System (INIS)

Hansen, Devin; Kubizňák, David; Mann, Robert B.

2017-01-01

We study P−V criticality of black holes in Lovelock gravities in the context of horizon thermodynamics. The corresponding first law of horizon thermodynamics emerges as one of the Einstein-Lovelock equations and assumes the universal (independent of matter content) form δE=TδS−PδV, where P is identified with the total pressure of all matter in the spacetime (including a cosmological constant Λ if present). We compare this approach to recent advances in extended phase space thermodynamics of asymptotically AdS black holes where the ‘standard’ first law of black hole thermodynamics is extended to include a pressure-volume term, where the pressure is entirely due to the (variable) cosmological constant. We show that both approaches are quite different in interpretation. Provided there is sufficient non-linearity in the gravitational sector, we find that horizon thermodynamics admits the same interesting black hole phase behaviour seen in the extended case, such as a Hawking-Page transition, Van der Waals like behaviour, and the presence of a triple point. We also formulate the Smarr formula in horizon thermodynamics and discuss the interpretation of the quantity E appearing in the horizon first law.

Thermodynamics of hairy black holes in Lovelock gravity

Energy Technology Data Exchange (ETDEWEB)

Hennigar, Robie A. [Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1 (Canada); Tjoa, Erickson [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences,Nanyang Technological University, Singapore, 637371 (Singapore); Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1 (Canada); Mann, Robert B. [Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1 (Canada)

2017-02-14

We perform a thorough study of the thermodynamic properties of a class of Lovelock black holes with conformal scalar hair arising from coupling of a real scalar field to the dimensionally extended Euler densities. We study the linearized equations of motion of the theory and describe constraints under which the theory is free from ghosts/tachyons. We then consider, within the context of black hole chemistry, the thermodynamics of the hairy black holes in the Gauss-Bonnet and cubic Lovelock theories. We clarify the connection between isolated critical points and thermodynamic singularities, finding a one parameter family of these critical points which occur for well-defined thermodynamic parameters. We also report on a number of novel results, including ‘virtual triple points’ and the first example of a ‘λ-line’ — a line of second order phase transitions — in black hole thermodynamics.

Black hole thermodynamics under the microscope

Science.gov (United States)

Falls, Kevin; Litim, Daniel F.

2014-04-01

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

Condensation: Passenger Not Driver in Atmospheric Thermodynamics

Directory of Open Access Journals (Sweden)

Jack Denur

2016-11-01

Full Text Available The second law of thermodynamics states that processes yielding work or at least capable of yielding work are thermodynamically spontaneous, and that those costing work are thermodynamically nonspontaneous. Whether a process yields or costs heat is irrelevant. Condensation of water vapor yields work and hence is thermodynamically spontaneous only in a supersaturated atmosphere; in an unsaturated atmosphere it costs work and hence is thermodynamically nonspontaneous. Far more of Earth’s atmosphere is unsaturated than supersaturated; based on this alone evaporation is far more often work-yielding and hence thermodynamically spontaneous than condensation in Earth’s atmosphere—despite condensation always yielding heat and evaporation always costing heat. Furthermore, establishment of the unstable or at best metastable condition of supersaturation, and its maintenance in the face of condensation that would wipe it out, is always work-costing and hence thermodynamically nonspontaneous in Earth’s atmosphere or anywhere else. The work required to enable supersaturation is most usually provided at the expense of temperature differences that enable cooling to below the dew point. In the case of most interest to us, convective weather systems and storms, it is provided at the expense of vertical temperature gradients exceeding the moist adiabatic. Thus, ultimately, condensation is a work-costing and hence thermodynamically nonspontaneous process even in supersaturated regions of Earth’s or any other atmosphere. While heat engines in general can in principle extract all of the work represented by any temperature difference until it is totally neutralized to isothermality, convective weather systems and storms in particular cannot. They can extract only the work represented by partial neutralization of super-moist-adiabatic lapse rates to moist-adiabaticity. Super-moist-adiabatic lapse rates are required to enable convection of saturated air

Mechanics and thermodynamics

CERN Document Server

Demtröder, Wolfgang

2017-01-01

This introduction to classical mechanics and thermodynamics provides an accessible and clear treatment of the fundamentals. Starting with particle mechanics and an early introduction to special relativity this textbooks enables the reader to understand the basics in mechanics. The text is written from the experimental physics point of view, giving numerous real life examples and applications of classical mechanics in technology. This highly motivating presentation deepens the knowledge in a very accessible way. The second part of the text gives a concise introduction to rotational motion, an expansion to rigid bodies, fluids and gases. Finally, an extensive chapter on thermodynamics and a short introduction to nonlinear dynamics with some instructive examples intensify the knowledge of more advanced topics. Numerous problems with detailed solutions are perfect for self study.

Derivation of the phase field equations from the thermodynamic extremal principle

International Nuclear Information System (INIS)

Svoboda, J.; Fischer, F.D.; McDowell, D.L.

2012-01-01

Thermodynamics employs quantities that characterize the state of the system and provides driving forces for system evolution. These quantities can be applied by means of the thermodynamic extremal principle to obtain models and consequently constitutive equations for the evolution of the thermodynamic systems. The phase field method is a promising tool for simulation of the microstructure evolution in complex systems but introduces several parameters that are not standard in thermodynamics. The purpose of this paper is to show how the phase field method equations can be derived from the thermodynamic extremal principle, allowing the common treatment of the phase field parameters together with standard thermodynamic parameters in future applications. Fixed values of the phase field parameters may, however, not guarantee fixed values of thermodynamic parameters. Conditions are determined, for which relatively stable values of the thermodynamic parameters are guaranteed during phase field method simulations of interface migration. Finally, analytical relations between the thermodynamic and phase field parameters are found and verified for these simulations. A slight dependence of the thermodynamic parameters on the driving force is determined for the cases examined.

Direct waste heat recovery via thermoelectric materials - chosen issues of the thermodynamic description

International Nuclear Information System (INIS)

Kolasiński, Piotr; Kolasińska, Ewa

2016-01-01

The effective waste heat recovery is one of the present-day challenges in the industry and power engineering. The energy systems dedicated for waste heat conversion into electricity are usually characterized by low efficiency and are complicated in the design. The possibility of waste heat recovery via thermoelectric materials may be an interesting alternative to the currently used technologies. In particular, due to their material characteristics, conducting polymers may be competitive when compared with the power machinery and equipment. These materials can be used in a wide range of the geometries e.g. the bulk products, thin films, pristine form or composites and the others. In this article, the authors present selected issues related to the mathematical and thermodynamic description of the heat transfer processes in the thermoelectric materials dedicated for the waste heat recovery. The link of these models with electrical properties of the material and a material solution based on a conducting polymer have also been presented in this paper. (paper)

Nanofluidics thermodynamic and transport properties

CERN Document Server

Michaelides, Efstathios E (Stathis)

2014-01-01

This volume offers a comprehensive examination of the subject of heat and mass transfer with nanofluids as well as a critical review of the past and recent research projects in this area. Emphasis is placed on the fundamentals of the transport processes using particle-fluid suspensions, such as nanofluids. The nanofluid research is examined and presented in a holistic way using a great deal of our experience with the subjects of continuum mechanics, statistical thermodynamics, and non-equilibrium thermodynamics of transport processes. Using a thorough database, the experimental, analytical, and numerical advances of recent research in nanofluids are critically examined and connected to past research with medium and fine particles as well as to functional engineering systems. Promising applications and technological issues of heat/mass transfer system design with nanofluids are also discussed. This book also: Provides a deep scientific analysis of nanofluids using classical thermodynamics and statistical therm...

Thermodynamics of Horndeski black holes with non-minimal derivative coupling

Energy Technology Data Exchange (ETDEWEB)

Miao, Yan-Gang [Nankai University, School of Physics, Tianjin (China); Max-Planck-Institut fuer Gravitationsphysik (Albert-Einstein-Institut), Potsdam (Germany); Xu, Zhen-Ming [Nankai University, School of Physics, Tianjin (China)

2016-11-15

We explore thermodynamic properties of a new class of Horndeski black holes whose action contains a non-minimal kinetic coupling of a massless real scalar and the Einstein tensor. Our treatment is based on the well-accepted consideration, where the cosmological constant is dealt with as thermodynamic pressure and the mass of black holes as thermodynamic enthalpy. We resort to a newly introduced intensive thermodynamic variable, i.e., the coupling strength of the scalar and tensor whose dimension is length square, and thus yield both the generalized first law of thermodynamics and the generalized Smarr relation. Our result indicates that this class of Horndeski black holes presents rich thermodynamic behaviors and critical phenomena. Especially in the case of the presence of an electric field, these black holes undergo two phase transitions. Once the charge parameter exceeds its critical value, or the cosmological parameter does not exceed its critical value, no phase transitions happen and the black holes are stable. As a by-product, we point out, the coupling strength acts as the thermodynamic pressure in thermodynamics. (orig.)

Thermodynamics of Horndeski black holes with non-minimal derivative coupling

International Nuclear Information System (INIS)

Miao, Yan-Gang; Xu, Zhen-Ming

2016-01-01

We explore thermodynamic properties of a new class of Horndeski black holes whose action contains a non-minimal kinetic coupling of a massless real scalar and the Einstein tensor. Our treatment is based on the well-accepted consideration, where the cosmological constant is dealt with as thermodynamic pressure and the mass of black holes as thermodynamic enthalpy. We resort to a newly introduced intensive thermodynamic variable, i.e., the coupling strength of the scalar and tensor whose dimension is length square, and thus yield both the generalized first law of thermodynamics and the generalized Smarr relation. Our result indicates that this class of Horndeski black holes presents rich thermodynamic behaviors and critical phenomena. Especially in the case of the presence of an electric field, these black holes undergo two phase transitions. Once the charge parameter exceeds its critical value, or the cosmological parameter does not exceed its critical value, no phase transitions happen and the black holes are stable. As a by-product, we point out, the coupling strength acts as the thermodynamic pressure in thermodynamics. (orig.)

Friction Force: From Mechanics to Thermodynamics

Science.gov (United States)

Ferrari, Christian; Gruber, Christian

2010-01-01

We study some mechanical problems in which a friction force is acting on a system. Using the fundamental concepts of state, time evolution and energy conservation, we explain how to extend Newtonian mechanics to thermodynamics. We arrive at the two laws of thermodynamics and then apply them to investigate the time evolution and heat transfer of…

Improved thermodynamic treatment of vacancy-mediated diffusion and creep

Czech Academy of Sciences Publication Activity Database

Fischer, F. D.; Hackl, K.; Svoboda, Jiří

2016-01-01

Roč. 108, APR (2016), s. 347-354 ISSN 1359-6454 R&D Projects: GA ČR(CZ) GA15-06390S Institutional support: RVO:68081723 Keywords : Thermodynamics * Non-equilibrium * Diffusion * Vacancies * Thermodynamic extremal principle Subject RIV: BJ - Thermodynamics Impact factor: 5.301, year: 2016

Thermodynamics of nanoadsorption from solution: Theoretical and experimental research

International Nuclear Information System (INIS)

Wen, Yan-Zhen; Xue, Yong-Qiang; Cui, Zi-Xiang; Wang, Yan

2015-01-01

Highlights: • The thermodynamic theory of nanoadsorption was proposed. • The thermodynamic relations of nanoadsorption were derived. • The results of the experiments are accord with the theory. - Abstract: In this study, the effect of nanoparticle size on adsorption thermodynamics was investigated. The results of theoretical and experimental studies show that particle size significantly affects the equilibrium constant and thermodynamic properties of nanoadsorption. Relationships between the equilibrium constant, thermodynamic properties and particle size were derived using the thermodynamic theory of nanoadsorption. The equilibrium constant and thermodynamic properties were obtained by investigating the adsorption of Cu 2+ onto different sizes of nano-ZnO and the adsorption of Ag + onto different sizes of nano-TiO 2 . Good agreement was achieved between results obtained by experiments and predicted by theoretical analyses. The equilibrium constant and the molar Gibbs free energy of nanoadsorption were found to increase with smaller nanoparticle size. However, the effects of particle size on the molar enthalpy and the molar entropy are uncertain. In addition, the molar Gibbs free energy, the molar enthalpy, the molar entropy and the logarithm of the equilibrium constant are linearly related to the reciprocal of the diameter of the nanoparticle. The thermodynamic properties revealed in this study may provide important guidelines for research and application in the field of nanoadsorption

Linear irreversible thermodynamics and Onsager reciprocity for information-driven engines

Science.gov (United States)

Yamamoto, Shumpei; Ito, Sosuke; Shiraishi, Naoto; Sagawa, Takahiro

2016-11-01

In the recent progress in nonequilibrium thermodynamics, information has been recognized as a kind of thermodynamic resource that can drive thermodynamic current without any direct energy injection. In this paper, we establish the framework of linear irreversible thermodynamics for a broad class of autonomous information processing. In particular, we prove that the Onsager reciprocity holds true with information: The linear response matrix is well-defined and is shown symmetric with both of the information affinity and the conventional thermodynamic affinity. As an application, we derive a universal bound for the efficiency at maximum power for information-driven engines in the linear regime. Our result reveals the fundamental role of information flow in linear irreversible thermodynamics.

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.

Considerations on non equilibrium thermodynamics of interactions

Science.gov (United States)

Lucia, Umberto

2016-04-01

Nature can be considered the ;first; engineer! For scientists and engineers, dynamics and evolution of complex systems are not easy to predict. A fundamental approach to study complex system is thermodynamics. But, the result is the origin of too many schools of thermodynamics with a consequent difficulty in communication between thermodynamicists and other scientists and, also, among themselves. The solution is to obtain a unified approach based on the fundamentals of physics. Here we suggest a possible unification of the schools of thermodynamics starting from two fundamental concepts of physics, interaction and flows.

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.

DISTRIBUTION OF PARASTATISTICS FUNCTIONS: AN OVERVIEW OF THERMODYNAMICS PROPERTIES

Directory of Open Access Journals (Sweden)

R. Yosi Aprian Sari

2016-05-01

Full Text Available This study aims to determine the thermodynamic properties of the parastatistics system of order two. The thermodynamic properties to be searched include the Grand Canonical Partition Function (GCPF Z, and the average number of particles N. These parastatistics systems is in a more general form compared to quantum statistical distribution that has been known previously, i.e.: the Fermi-Dirac (FD and Bose-Einstein (BE. Starting from the recursion relation of grand canonical partition function for parastatistics system of order two that has been known, recuresion linkages for some simple thermodynamic functions for parastatistics system of order two are derived. The recursion linkages are then used to calculate the thermodynamic functions of the model system of identical particles with limited energy levels which is similar to the harmonic oscillator. From these results we concluded that from the Grand Canonical Partition Function (GCPF, Z, the thermodynamics properties of parastatistics system of order two (paraboson and parafermion can be derived and have similar shape with parastatistics system of order one (Boson and Fermion. The similarity of the graph shows similar thermodynamic properties.   Keywords: parastatistics, thermodynamic properties

Information Thermodynamics of the Cell Signal Transduction as a Szilard Engine

Directory of Open Access Journals (Sweden)

Tatsuaki Tsuruyama

2018-03-01

Full Text Available A cell signaling system is in a non-equilibrium state, and it includes multistep biochemical signaling cascades (BSCs, which involve phosphorylation of signaling molecules, such as mitogen-activated protein kinase (MAPK pathways. In this study, the author considered signal transduction description using information thermodynamic theory. The ideal BSCs can be considered one type of the Szilard engine, and the presumed feedback controller, Maxwell’s demon, can extract the work during signal transduction. In this model, the mutual entropy and chemical potential of the signal molecules can be redefined by the extracted chemical work in a mechanicochemical model, Szilard engine, of BSC. In conclusion, signal transduction is computable using the information thermodynamic method.

Multi-band description of the specific heat and thermodynamic critical field in MgB2 superconductor

Science.gov (United States)

Szcześniak, R.; Jarosik, M. W.; Tarasewicz, P.; Durajski, A. P.

2018-05-01

The thermodynamic properties of MgB2 superconductor can be explained using the multi-band models. In the present paper we have examined the experimental data available in literature and we have found out that it is possible to reproduce the measured values of the superconducting energy gaps, the thermodynamic critical magnetic field and specific heat jump within the framework of two-band Eliashberg formalism and appropriate defined free energy difference between superconducting and normal state. Moreover, we found that the obtained results differ significantly from the predictions of the conventional Bardeen-Cooper-Schrieffer theory.

Equilibrium econophysics: A unified formalism for neoclassical economics and equilibrium thermodynamics

Science.gov (United States)

Sousa, Tânia; Domingos, Tiago

2006-11-01

We develop a unified conceptual and mathematical structure for equilibrium econophysics, i.e., the use of concepts and tools of equilibrium thermodynamics in neoclassical microeconomics and vice versa. Within this conceptual structure the results obtained in microeconomic theory are: (1) the definition of irreversibility in economic behavior; (2) the clarification that the Engel curve and the offer curve are not descriptions of real processes dictated by the maximization of utility at constant endowment; (3) the derivation of a relation between elasticities proving that economic elasticities are not all independent; (4) the proof that Giffen goods do not exist in a stable equilibrium; (5) the derivation that ‘economic integrability’ is equivalent to the generalized Le Chatelier principle and (6) the definition of a first order phase transition, i.e., a transition between separate points in the utility function. In thermodynamics the results obtained are: (1) a relation between the non-dimensional isothermal and adiabatic compressibilities and the increase or decrease in the thermodynamic potentials; (2) the distinction between mathematical integrability and optimization behavior and (3) the generalization of the Clapeyron equation.

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

Thermodynamic theory of equilibrium fluctuations

International Nuclear Information System (INIS)

Mishin, Y.

2015-01-01

The postulational basis of classical thermodynamics has been expanded to incorporate equilibrium fluctuations. The main additional elements of the proposed thermodynamic theory are the concept of quasi-equilibrium states, a definition of non-equilibrium entropy, a fundamental equation of state in the entropy representation, and a fluctuation postulate describing the probability distribution of macroscopic parameters of an isolated system. Although these elements introduce a statistical component that does not exist in classical thermodynamics, the logical structure of the theory is different from that of statistical mechanics and represents an expanded version of thermodynamics. Based on this theory, we present a regular procedure for calculations of equilibrium fluctuations of extensive parameters, intensive parameters and densities in systems with any number of fluctuating parameters. The proposed fluctuation formalism is demonstrated by four applications: (1) derivation of the complete set of fluctuation relations for a simple fluid in three different ensembles; (2) fluctuations in finite-reservoir systems interpolating between the canonical and micro-canonical ensembles; (3) derivation of fluctuation relations for excess properties of grain boundaries in binary solid solutions, and (4) derivation of the grain boundary width distribution for pre-melted grain boundaries in alloys. The last two applications offer an efficient fluctuation-based approach to calculations of interface excess properties and extraction of the disjoining potential in pre-melted grain boundaries. Possible future extensions of the theory are outlined.

The physical basis of thermodynamics with applications to chemistry

CERN Document Server

Richet, Pascal

2001-01-01

Given that thermodynamics books are not a rarity on the market, why would an additional one be useful? The answer is simple: at any level, thermodynamics is usually taught as a somewhat abstruse discipline where many students get lost in a maze of difficult concepts. However, thermodynamics is not as intricate a subject as most people feel. This book fills a niche between elementary textbooks and mathematically oriented treatises, and provides readers with a distinct approach to the subject. As indicated by the title, this book explains thermodynamic phenomena and concepts in physical terms before proceeding to focus on the requisite mathematical aspects. It focuses on the effects of pressure, temperature and chemical composition on thermodynamic properties and places emphasis on rapidly evolving fields such as amorphous materials, metastable phases, numerical simulations of microsystems and high-pressure thermodynamics. Topics like redox reactions are dealt with in less depth, due to the fact that there is a...

A constitutive model for magnetostriction based on thermodynamic framework

International Nuclear Information System (INIS)

Ho, Kwangsoo

2016-01-01

This work presents a general framework for the continuum-based formulation of dissipative materials with magneto–mechanical coupling in the viewpoint of irreversible thermodynamics. The thermodynamically consistent model developed for the magnetic hysteresis is extended to include the magnetostrictive effect. The dissipative and hysteretic response of magnetostrictive materials is captured through the introduction of internal state variables. The evolution rate of magnetostrictive strain as well as magnetization is derived from thermodynamic and dissipative potentials in accordance with the general principles of thermodynamics. It is then demonstrated that the constitutive model is competent to describe the magneto-mechanical behavior by comparing simulation results with the experimental data reported in the literature. - Highlights: • A thermodynamically consistent model is proposed to describe the magneto-mechanical coupling effect. • Internal state variables are introduced to capture the dissipative material response. • The evolution rate of the magnetostrictive strain is derived through thermodynamic and dissipation potentials.

The Thermodynamics of Internal Combustion Engines: Examples of Insights

Directory of Open Access Journals (Sweden)

Jerald A. Caton

2018-05-01

Full Text Available A major goal of the development of internal combustion (IC engines continues to be higher performance and efficiencies. A major aspect of achieving higher performance and efficiencies is based on fundamental thermodynamics. Both the first and second laws of thermodynamics provide strategies for and limits to the thermal efficiencies of engines. The current work provides three examples of the insights that thermodynamics provides to the performance and efficiencies of an IC engine. The first example evaluates low heat rejection engine concepts, and, based on thermodynamics, demonstrates the difficulty of this concept for increasing efficiencies. The second example compares and contrasts the thermodynamics associated with external and internal exhaust gas dilution. Finally, the third example starts with a discussion of the Otto cycle analysis and explains why this is an incorrect model for the IC engine. An important thermodynamic property that is responsible for many of the observed effects is specific heat.

Bridging scales with thermodynamics: from nano to macro

International Nuclear Information System (INIS)

Kjelstrup, Signe; Bedeaux, Dick; Trinh, Thuat; Schnell, Sondre K; Vlugt, Thijs J H; Simon, Jean-Marc; Bardow, Andre

2014-01-01

We have recently developed a method to calculate thermodynamic properties of macroscopic systems by extrapolating properties of systems of molecular dimensions. Appropriate scaling laws for small systems were derived using the method for small systems thermodynamics of Hill, considering surface and nook energies in small systems of varying sizes. Given certain conditions, Hill's method provides the same systematic basis for small systems as conventional thermodynamics does for large systems. We show how the method can be used to compute thermodynamic data for the macroscopic limit from knowledge of fluctuations in the small system. The rapid and precise method offers an alternative to current more difficult computations of thermodynamic factors from Kirkwood–Buff integrals. When multiplied with computed Maxwell–Stefan diffusivities, agreement is found between computed predictions and experiments of the Fick diffusion coefficients for several binary systems. Diffusion coefficients were obtained by linking the Green–Kubo formulae to the Onsager coefficients. The formulae were used to improve/disprove empirical formulae for diffusion coefficients. (review)

Thermodynamic analysis and numerical modeling of supercritical injection

OpenAIRE

Banuti, Daniel

2015-01-01

Although liquid propellant rocket engines are operational and have been studied for decades, cryogenic injection at supercritical pressures is still considered essentially not understood. This thesis intends to approach this problem in three steps: by developing a numerical model for real gas thermodynamics, by extending the present thermodynamic view of supercritical injection, and finally by applying these methods to the analysis of injection. A new numerical real gas thermodynamics mode...

Peaceful nuclear explosions and thermodynamics

International Nuclear Information System (INIS)

Prieto, F.E.

1975-01-01

Some theoretical advances in the thermodynamics of very high pressures are reviewed. A universal (system-independent) formulation of the thermodynamics is sketched, and some of the equations more frequently used are written in system-independent form. Among these equations are: Hugoniot pressure and temperature as functions of volume; the Mie-Gruneisen equation; and an explicit form for the equation of state. It is also shown that this formalism can be used to interpret and predict results from peaceful nuclear explosions. (author)

Thermodynamics Far from Equilibrium: from Glasses to Black Holes

OpenAIRE

Nieuwenhuizen, Th. M.

2001-01-01

A framework for the non-equilibrium thermodynamics of glasses is discussed. It also explains the non-equilibrium thermodynamics of a black hole isolated from matter. The first and second laws of black dynamics and black hole thermodynamics are shown to coincide, while the third laws deal with different issues.

Technical evaluation of thermodynamics processes; Avaliacao tecnica dos processos termodinamicos

Energy Technology Data Exchange (ETDEWEB)

Petracco, Fulvio Celso

1986-05-01

An evaluation of thermodynamic processes, energy losses the origin of energy losses on thermodynamic process, where are the points or sources of those losses and variation of process when compared in relation of thermodynamic performance are discussed. The concept of energy losses and its origin, energy and work capacity, performance rates and examples of thermodynamic efficiency are also debated 3 figs.

Thermodynamic and transport properties of gaseous tetrafluoromethane in chemical equilibrium

Science.gov (United States)

Hunt, J. L.; Boney, L. R.

1973-01-01

Equations and in computer code are presented for the thermodynamic and transport properties of gaseous, undissociated tetrafluoromethane (CF4) in chemical equilibrium. The computer code calculates the thermodynamic and transport properties of CF4 when given any two of five thermodynamic variables (entropy, temperature, volume, pressure, and enthalpy). Equilibrium thermodynamic and transport property data are tabulated and pressure-enthalpy diagrams are presented.

Thermodynamic geometry for a non-extensive ideal gas

Science.gov (United States)

López, J. L.; Obregón, O.; Torres-Arenas, J.

2018-05-01

A generalized entropy arising in the context of superstatistics is applied to an ideal gas. The curvature scalar associated to the thermodynamic space generated by this modified entropy is calculated using two formalisms of the geometric approach to thermodynamics. By means of the curvature/interaction hypothesis of the geometric approach to thermodynamic geometry it is found that as a consequence of considering a generalized statistics, an effective interaction arises but the interaction is not enough to generate a phase transition. This generalized entropy seems to be relevant in confinement or in systems with not so many degrees of freedom, so it could be interesting to use such entropies to characterize the thermodynamics of small systems.

Thermodynamic Ground States of Complex Oxide Heterointerfaces

DEFF Research Database (Denmark)

Gunkel, F.; Hoffmann-Eifert, S.; Heinen, R. A.

2017-01-01

The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic ground states of various 2DEG systems directly probed in high temperature...

Molecular thermodynamics using fluctuation solution theory

DEFF Research Database (Denmark)

Ellegaard, Martin Dela

. The framework relates thermodynamic variables to molecular pair correlation functions of liquid mixtures. In this thesis, application of the framework is illustrated using two approaches: 1. Solubilities of solid solutes in mixed solvent systems are determined from fluctuation solution theory application......Properties of chemicals and their mutual phase equilibria are critical variables in process design. Reliable estimates of relevant equilibrium properties, from thermodynamic models, can form the basis of good decision making in the development phase of a process design, especially when access...... to relevant experimental data is limited. This thesis addresses the issue of generating and using simple thermodynamic models within a rigorous statistical mechanical framework, the so-called fluctuation solution theory, from which relations connecting properties and phase equilibria can be obtained...

Thermodynamical stability for a perfect fluid

Energy Technology Data Exchange (ETDEWEB)

Fang, Xiongjun; Jing, Jiliang [Hunan Normal University, Department of Physics, Key Laboratory of Low Dimensional Quantum Structures and Quantum Control of Ministry of Education, and Synergetic Innovation Center for Quantum Effects and Applications, Changsha, Hunan (China); He, Xiaokai [Hunan Normal University, Department of Physics, Key Laboratory of Low Dimensional Quantum Structures and Quantum Control of Ministry of Education, and Synergetic Innovation Center for Quantum Effects and Applications, Changsha, Hunan (China); Hunan First Normal University, School of Mathematics and Computational Science, Changsha (China)

2017-12-15

According to the maximum entropy principle, it has been proved that the gravitational field equations could be derived by the extrema of the total entropy for a perfect fluid, which implies that thermodynamic relations contain information as regards gravity. In this manuscript, we obtain a criterion for the thermodynamical stability of an adiabatic, self-gravitating perfect fluid system by the second variation of the total entropy. We show, for Einstein's gravity with spherical symmetry spacetime, that the criterion is consistent with that for the dynamical stability derived by Chandrasekhar and Wald. We also find that the criterion could be applied to cases without spherical symmetry, or under general perturbations. The result further establishes the connection between thermodynamics and gravity. (orig.)

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...

Methane on Mars: Thermodynamic Equilibrium and Photochemical Calculations

Science.gov (United States)

Levine, J. S.; Summers, M. E.; Ewell, M.

2010-01-01

The detection of methane (CH4) in the atmosphere of Mars by Mars Express and Earth-based spectroscopy is very surprising, very puzzling, and very intriguing. On Earth, about 90% of atmospheric ozone is produced by living systems. A major question concerning methane on Mars is its origin - biological or geological. Thermodynamic equilibrium calculations indicated that methane cannot be produced by atmospheric chemical/photochemical reactions. Thermodynamic equilibrium calculations for three gases, methane, ammonia (NH3) and nitrous oxide (N2O) in the Earth s atmosphere are summarized in Table 1. The calculations indicate that these three gases should not exist in the Earth s atmosphere. Yet they do, with methane, ammonia and nitrous oxide enhanced 139, 50 and 12 orders of magnitude above their calculated thermodynamic equilibrium concentration due to the impact of life! Thermodynamic equilibrium calculations have been performed for the same three gases in the atmosphere of Mars based on the assumed composition of the Mars atmosphere shown in Table 2. The calculated thermodynamic equilibrium concentrations of the same three gases in the atmosphere of Mars is shown in Table 3. Clearly, based on thermodynamic equilibrium calculations, methane should not be present in the atmosphere of Mars, but it is in concentrations approaching 30 ppbv from three distinct regions on Mars.

Transformations between Extensive and Intensive Versions of Thermodynamic Relationships

Science.gov (United States)

Eberhart, James G.

2010-01-01

Most thermodynamic properties are either extensive (e.g., volume, energy, entropy, amount, etc.) or intensive (e.g., temperature, pressure, chemical potential, mole fraction, etc.). By the same token most of the mathematical relationships in thermodynamics can be written in extensive or intensive form. The basic laws of thermodynamics are usually…

Stability and fluctuations in black hole thermodynamics

International Nuclear Information System (INIS)

Ruppeiner, George

2007-01-01

I examine thermodynamic fluctuations for a Kerr-Newman black hole in an extensive, infinite environment. This problem is not strictly solvable because full equilibrium with such an environment cannot be achieved by any black hole with mass M, angular momentum J, and charge Q. However, if we consider one (or two) of M, J, or Q to vary so slowly compared with the others that we can regard it as fixed, instances of stability occur, and thermodynamic fluctuation theory could plausibly apply. I examine seven cases with one, two, or three independent fluctuating variables. No knowledge about the thermodynamic behavior of the environment is needed. The thermodynamics of the black hole is sufficient. Let the fluctuation moment for a thermodynamic quantity X be √( 2 >). Fluctuations at fixed M are stable for all thermodynamic states, including that of a nonrotating and uncharged environment, corresponding to average values J=Q=0. Here, the fluctuation moments for J and Q take on maximum values. That for J is proportional to M. For the Planck mass it is 0.3990(ℎ/2π). That for Q is 3.301e, independent of M. In all cases, fluctuation moments for M, J, and Q go to zero at the limit of the physical regime, where the temperature goes to zero. With M fluctuating there are no stable cases for average J=Q=0. But, there are transitions to stability marked by infinite fluctuations. For purely M fluctuations, this coincides with a curve which Davies identified as a phase transition

Model of the thermodynamic properties and structure of the non-stoichiometric plutonium and cerium oxides

International Nuclear Information System (INIS)

Manes, L.; Mari, C.; Ray, I.

1979-01-01

The tetrahedral defect consisting of one oxygen vacancy bonded to two reduced cations - is an important concept, which, as shown in the present work, can explain both the thermodynamic properties and the structures of the phases of the PuO 2 -x and CeO 2 -x systems. Based on this concept a statistical thermodynamic model has been developed and this model is described along with some preliminary calculations. A relatively good agreement with experimental thermodynamic data was obtained in this calculation. Using the exclusion principle, defect complexes each containing one tetrahedral defect are derived and it is shown that a systematic packing of these gives a good description both of the non-stoichiometric and the ordered phases observed for these oxide systems. (orig.) [de

Statistical thermodynamics of supercapacitors and blue engines

NARCIS (Netherlands)

van Roij, R.H.H.G.

2013-01-01

We study the thermodynamics of electrode-electrolyte systems, for instance supercapacitors filled with an ionic liquid or blue-energy devices filled with river- or sea water. By a suitable mapping of thermodynamic variables, we identify a strong analogy with classical heat engines. We introduce

Entransy loss in thermodynamic processes and its application

International Nuclear Information System (INIS)

Cheng, Xuetao; Liang, Xingang

2012-01-01

The entransy theory has been developed for heat transfer optimization. This paper extends it to optimize thermodynamic processes. The entransy balance equation of thermodynamic processes is introduced, with which the concept of entransy loss is developed. For the Carnot cycle and the irreversible thermodynamic processes where the working fluid is heated by the streams with prescribed inlet temperatures and specific capacity flow rates, we find that the maximum entransy loss leads to the maximum output work, which is the maximum principle of entransy loss in thermodynamic processes. However, the entropy generation cannot describe the change of the output work for the Carnot cycle. Therefore, the concept of entransy loss could describe the performance of thermodynamic processes. Then, the principle is used to optimize the thermodynamic processes of heat exchanger groups and the design of the irreversible Brayton cycle. For these problems, the operation parameters are optimized to get the maximum output work by calculating the maximum entransy loss when the entransy loss induced by dumping the used streams into the environment is considered. The analysis of the air conditioning system for room heating with heat–work conversion processes demonstrates the entransy loss has a direct relation with the input heat. -- Highlights: ► The entransy balance equation of thermodynamic processes is introduced. ► The concept of entransy loss is developed. ► The maximum entransy loss corresponds to the maximum output work. ► Examples show that entransy loss can be used to optimize heat–work conversion.

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.)

Thermodynamics of Dipolar Chain Systems

DEFF Research Database (Denmark)

R. Armstrong, J.; Zinner, Nikolaj Thomas; V. Fedorov, D.

2012-01-01

The thermodynamics of a quantum system of layers containing perpendicularly oriented dipolar molecules is studied within an oscillator approximation for both bosonic and fermionic species. The system is assumed to be built from chains with one molecule in each layer. We consider the effects...... numerically. Our findings indicate that thermodynamic observables, such as the heat capacity, can be used to probe the signatures of the intralayer interaction between chains. This should be relevant for near future experiments on polar molecules with strong dipole moments....

The second laws of quantum thermodynamics.

Science.gov (United States)

Brandão, Fernando; Horodecki, Michał; Ng, Nelly; Oppenheim, Jonathan; Wehner, Stephanie

2015-03-17

The second law of thermodynamics places constraints on state transformations. It applies to systems composed of many particles, however, we are seeing that one can formulate laws of thermodynamics when only a small number of particles are interacting with a heat bath. Is there a second law of thermodynamics in this regime? Here, we find that for processes which are approximately cyclic, the second law for microscopic systems takes on a different form compared to the macroscopic scale, imposing not just one constraint on state transformations, but an entire family of constraints. We find a family of free energies which generalize the traditional one, and show that they can never increase. The ordinary second law relates to one of these, with the remainder imposing additional constraints on thermodynamic transitions. We find three regimes which determine which family of second laws govern state transitions, depending on how cyclic the process is. In one regime one can cause an apparent violation of the usual second law, through a process of embezzling work from a large system which remains arbitrarily close to its original state. These second laws are relevant for small systems, and also apply to individual macroscopic systems interacting via long-range interactions. By making precise the definition of thermal operations, the laws of thermodynamics are unified in this framework, with the first law defining the class of operations, the zeroth law emerging as an equivalence relation between thermal states, and the remaining laws being monotonicity of our generalized free energies.

Lagrangian formulation of irreversible thermodynamics and the second law of thermodynamics.

Science.gov (United States)

Glavatskiy, K S

2015-05-28

We show that the equations which describe irreversible evolution of a system can be derived from a variational principle. We suggest a Lagrangian, which depends on the properties of the normal and the so-called "mirror-image" system. The Lagrangian is symmetric in time and therefore compatible with microscopic reversibility. The evolution equations in the normal and mirror-imaged systems are decoupled and describe therefore independent irreversible evolution of each of the systems. The second law of thermodynamics follows from a symmetry of the Lagrangian. Entropy increase in the normal system is balanced by the entropy decrease in the mirror-image system, such that there exists an "integral of evolution" which is a constant. The derivation relies on the property of local equilibrium, which states that the local relations between the thermodynamic quantities in non-equilibrium are the same as in equilibrium.

On black hole thermodynamics with a momentum relaxation

International Nuclear Information System (INIS)

Park, Chanyong

2016-01-01

We investigate black hole thermodynamics involving a scalar hair which is dual to a momentum relaxation of the dual field theory. This black hole geometry is able to be classified by two parameters. One is a momentum relaxation and the other is a mass density of another matter localized at the center. Even though all parameters are continuous, there exists a specific point where its thermodynamic interpretation is not continuously connected to the one defined in the other parameter regime. The similar feature also appears in a topological AdS black hole. In this work, we show why such an unusual thermodynamic feature happens and provide a unified way to understand such an exotic black hole thermodynamically in the entire parameter range. (paper)

On Equivalence of Nonequilibrium Thermodynamic and Statistical Entropies

Directory of Open Access Journals (Sweden)

Purushottam D. Gujrati

2015-02-01

Full Text Available We review the concept of nonequilibrium thermodynamic entropy and observables and internal variables as state variables, introduced recently by us, and provide a simple first principle derivation of additive statistical entropy, applicable to all nonequilibrium states by treating thermodynamics as an experimental science. We establish their numerical equivalence in several cases, which includes the most important case when the thermodynamic entropy is a state function. We discuss various interesting aspects of the two entropies and show that the number of microstates in the Boltzmann entropy includes all possible microstates of non-zero probabilities even if the system is trapped in a disjoint component of the microstate space. We show that negative thermodynamic entropy can appear from nonnegative statistical entropy.

Thermodynamic efficiency of learning a rule in neural networks

Science.gov (United States)

Goldt, Sebastian; Seifert, Udo

2017-11-01

Biological systems have to build models from their sensory input data that allow them to efficiently process previously unseen inputs. Here, we study a neural network learning a binary classification rule for these inputs from examples provided by a teacher. We analyse the ability of the network to apply the rule to new inputs, that is to generalise from past experience. Using stochastic thermodynamics, we show that the thermodynamic costs of the learning process provide an upper bound on the amount of information that the network is able to learn from its teacher for both batch and online learning. This allows us to introduce a thermodynamic efficiency of learning. We analytically compute the dynamics and the efficiency of a noisy neural network performing online learning in the thermodynamic limit. In particular, we analyse three popular learning algorithms, namely Hebbian, Perceptron and AdaTron learning. Our work extends the methods of stochastic thermodynamics to a new type of learning problem and might form a suitable basis for investigating the thermodynamics of decision-making.

A study in cosmology and causal thermodynamics

International Nuclear Information System (INIS)

Oliveira, H.P. de.

1986-01-01

The especial relativity of thermodynamic theories for reversible and irreversible processes in continuous medium is studied. The formalism referring to equilibrium and non-equilibrium configurations, and theories which includes the presence of gravitational fields are discussed. The nebular model in contraction with dissipative processes identified by heat flux and volumetric viscosity is thermodymically analysed. This model is presented by a plane conformal metric. The temperature, pressure, entropy and entropy production within thermodynamic formalism which adopts the hypothesis of local equilibrium, is calculated. The same analysis is carried out considering a causal thermodynamics, which establishes a local entropy of non-equilibrium. Possible homogeneous and isotropic cosmological models, considering the new phenomenological equation for volumetric viscosity deriving from cause thermodynamics are investigated. The found out models have plane spatial section (K=0) and some ones do not have singularities. The energy conditions are verified and the entropy production for physically reasobable models are calculated. (M.C.K.) [pt

Thermodynamic volume and the extended Smarr relation

Energy Technology Data Exchange (ETDEWEB)

Hyun, Seungjoon; Jeong, Jaehoon; Park, Sang-A; Yi, Sang-Heon [Department of Physics, College of Science, Yonsei University,Seoul 120-749 (Korea, Republic of)

2017-04-10

We continue to explore the scaling transformation in the reduced action formalism of gravity models. As an extension of our construction, we consider the extended forms of the Smarr relation for various black holes, adopting the cosmological constant as the bulk pressure as in some literatures on black holes. Firstly, by using the quasi-local formalism for charges, we show that, in a general theory of gravity, the volume in the black hole thermodynamics could be defined as the thermodynamic conjugate variable to the bulk pressure in such a way that the first law can be extended consistently. This, so called, thermodynamic volume can be expressed explicitly in terms of the metric and field variables. Then, by using the scaling transformation allowed in the reduced action formulation, we obtain the extended Smarr relation involving the bulk pressure and the thermodynamic volume. In our approach, we do not resort to Euler’s homogeneous scaling of charges while incorporating the would-be hairy contribution without any difficulty.

Thermodynamic properties of α-uranium

International Nuclear Information System (INIS)

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

2016-01-01

The lattice constants and equilibrium atomic volume of α-uranium were calculated by Density Functional Theory (DFT). The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0–100 GPa were calculated with the quasi-harmonic Debye model. Volume, bulk modulus, entropy, Debye temperature, thermal expansion coefficient and the heat capacity of α-uranium were calculated. The calculated results show that the bulk modulus and Debye temperature increase with the increasing pressure at a given temperature while decreasing with the increasing temperature at a given pressure. Volume, entropy, thermal expansion coefficient and the heat capacity decrease with the increasing pressure while increasing with the increasing temperature. The theoretical results of entropy, Debye temperature, thermal expansion coefficient and the heat capacity show good agreement with the general trends of the experimental values. The constant-volume heat capacity shows typical Debye T"3 power-law behavior at low temperature limit and approaches to the classical asymptotic Dulong-Petit limit at high temperature limit. - Highlights: • Thermodynamic properties of α-U were predicted systematically with quasi-harmonic Debye model. • Summarizations of the corresponding experimental and theoretical results have been made for the EOS and other thermodynamic parameters. • The calculated thermodynamic properties show good agreement with the experimental results in general trends.

Thermodynamic properties of α-uranium

Energy Technology Data Exchange (ETDEWEB)

Ren, Zhiyong; Wu, Jun; Ma, Rong; Hu, Guichao; Luo, Chao, E-mail: luochaoboss@sohu.com

2016-11-15

The lattice constants and equilibrium atomic volume of α-uranium were calculated by Density Functional Theory (DFT). The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0–100 GPa were calculated with the quasi-harmonic Debye model. Volume, bulk modulus, entropy, Debye temperature, thermal expansion coefficient and the heat capacity of α-uranium were calculated. The calculated results show that the bulk modulus and Debye temperature increase with the increasing pressure at a given temperature while decreasing with the increasing temperature at a given pressure. Volume, entropy, thermal expansion coefficient and the heat capacity decrease with the increasing pressure while increasing with the increasing temperature. The theoretical results of entropy, Debye temperature, thermal expansion coefficient and the heat capacity show good agreement with the general trends of the experimental values. The constant-volume heat capacity shows typical Debye T{sup 3} power-law behavior at low temperature limit and approaches to the classical asymptotic Dulong-Petit limit at high temperature limit. - Highlights: • Thermodynamic properties of α-U were predicted systematically with quasi-harmonic Debye model. • Summarizations of the corresponding experimental and theoretical results have been made for the EOS and other thermodynamic parameters. • The calculated thermodynamic properties show good agreement with the experimental results in general trends.

Consistent thermodynamic properties of lipids systems

DEFF Research Database (Denmark)

Cunico, Larissa; Ceriani, Roberta; Sarup, Bent

different pressures, with azeotrope behavior observed. Available thermodynamic consistency tests for TPx data were applied before performing parameter regressions for Wilson, NRTL, UNIQUAC and original UNIFAC models. The relevance of enlarging experimental databank of lipids systems data in order to improve......Physical and thermodynamic properties of pure components and their mixtures are the basic requirement for process design, simulation, and optimization. In the case of lipids, our previous works[1-3] have indicated a lack of experimental data for pure components and also for their mixtures...... the performance of predictive thermodynamic models was confirmed in this work by analyzing the calculated values of original UNIFAC model. For solid-liquid equilibrium (SLE) data, new consistency tests have been developed [2]. Some of the developed tests were based in the quality tests proposed for VLE data...

Thermodynamic cycles of adsorption desalination system

International Nuclear Information System (INIS)

Wu, Jun W.; Hu, Eric J.; Biggs, Mark J.

2012-01-01

Highlights: ► Thermodynamic cycles of adsorption desalination (AD) system have been identified all possible evaporator temperature scenarios. ► Temperature of evaporator determines the cycle. ► Higher evaporator temperature leads to higher water production if no cooling is required. -- Abstract: The potential to use waste heat to co-generate cooling and fresh water from saline water using adsorption on silica is attracting increasing attention. A variety of different thermodynamic cycles of such an adsorption desalination (AD) system arise as the temperature of the saline water evaporator is varied relative to temperature of the water used to cool the adsorbent as it adsorbs the evaporated water. In this paper, all these possible thermodynamic cycles are enumerated and analysed to determine their relative performances in terms of specific energy consumption and fresh water productivity.

Theoretical Studies of Small-System Thermodynamics in Energetic Materials

Science.gov (United States)

2016-01-06

SECURITY CLASSIFICATION OF: This is a comprehensive theoretical research program to investigate the fundamental principles of small-system thermodynamics ...a.k.a. nanothermodynamics). The proposed work is motivated by our desire to better understand the fundamental dynamics and thermodynamics of...for Public Release; Distribution Unlimited Final Report: Theoretical Studies of Small-System Thermodynamics in Energetic Materials The views, opinions

Thermodynamics of Inozemtsev's elliptic spin chain

Energy Technology Data Exchange (ETDEWEB)

Klabbers, Rob, E-mail: rob.klabbers@desy.de

2016-06-15

We study the thermodynamic behaviour of Inozemtsev's long-range elliptic spin chain using the Bethe ansatz equations describing the spectrum of the model in the infinite-length limit. We classify all solutions of these equations in that limit and argue which of these solutions determine the spectrum in the thermodynamic limit. Interestingly, some of the solutions are not selfconjugate, which puts the model in sharp contrast to one of the model's limiting cases, the Heisenberg XXX spin chain. Invoking the string hypothesis we derive the thermodynamic Bethe ansatz equations (TBA-equations) from which we determine the Helmholtz free energy in thermodynamic equilibrium and derive the associated Y-system. We corroborate our results by comparing numerical solutions of the TBA-equations to a direct computation of the free energy for the finite-length hamiltonian. In addition we confirm numerically the interesting conjecture put forward by Finkel and González-López that the original and supersymmetric versions of Inozemtsev's elliptic spin chain are equivalent in the thermodynamic limit.

Nonequilibrium thermodynamics of dilute polymer solutions in flow.

Science.gov (United States)

Latinwo, Folarin; Hsiao, Kai-Wen; Schroeder, Charles M

2014-11-07

Modern materials processing applications and technologies often occur far from equilibrium. To this end, the processing of complex materials such as polymer melts and nanocomposites generally occurs under strong deformations and flows, conditions under which equilibrium thermodynamics does not apply. As a result, the ability to determine the nonequilibrium thermodynamic properties of polymeric materials from measurable quantities such as heat and work is a major challenge in the field. Here, we use work relations to show that nonequilibrium thermodynamic quantities such as free energy and entropy can be determined for dilute polymer solutions in flow. In this way, we determine the thermodynamic properties of DNA molecules in strong flows using a combination of simulations, kinetic theory, and single molecule experiments. We show that it is possible to calculate polymer relaxation timescales purely from polymer stretching dynamics in flow. We further observe a thermodynamic equivalence between nonequilibrium and equilibrium steady-states for polymeric systems. In this way, our results provide an improved understanding of the energetics of flowing polymer solutions.

Fe-solubility of Ni7S6 and Ni9S8: Thermodynamic analysis

International Nuclear Information System (INIS)

Waldner, P.

2011-01-01

Experimental data on phase equilibria have been used for thermodynamic analysis of the iron solubility of the nickel sulfides Ni 7 S 6 and Ni 9 S 8 . For both compounds, a two-sublattice approach within the framework of the compound energy formalism has been applied to perform Gibbs free energy modelling at 0.1 MPa total pressure consistently embedded in recent thermodynamic assessment studies of other iron-nickel-sulfides. The predicted maxima of iron solubility around 3 at% of Ni 7 S 6 and 5.5 at% of Ni 9 S 8 are confirmed by experimental data. The calculations of complex ternary phase relations with Fe-bearing Ni 7 S 6 and Ni 9 S 8 gain further improvement. The first internally consistent description of all thermodynamically stable phases known in the literature for the iron-nickel-sulfur system is completed.

Statistical mechanics and the foundations of thermodynamics

International Nuclear Information System (INIS)

Loef, A.M.

1979-01-01

An introduction to classical statistical mechanics and its relation to thermodynamics is presented. Emphasis is put on getting a detailed and logical presentation of the foundations of thermodynamics based on the maximum entropy principles which govern the values taken by macroscopic variables according to the laws of large numbers

Thermodynamics of gas adsorption on solid adsorbents

International Nuclear Information System (INIS)

Budrugeac, P.

1979-01-01

Starting with several hypotheses about the adsorbtion system and the adsorption phenomenon, a thermodynamic treatment of gas adsorption on solid adsorbants is presented. The relationships for determination from isotherms and calorimetric data of thermodynamic functions are derived. The problem of the phase changes in adsorbed layer is discussed. (author)

Detonation Jet Engine. Part 1--Thermodynamic Cycle

Science.gov (United States)

Bulat, Pavel V.; Volkov, Konstantin N.

2016-01-01

We present the most relevant works on jet engine design that utilize thermodynamic cycle of detonative combustion. The efficiency advantages of thermodynamic detonative combustion cycle over Humphrey combustion cycle at constant volume and Brayton combustion cycle at constant pressure were demonstrated. An ideal Ficket-Jacobs detonation cycle, and…

Teaching Differentials in Thermodynamics Using Spatial Visualization

Science.gov (United States)

Wang, Chih-Yueh; Hou, Ching-Han

2012-01-01

The greatest difficulty that is encountered by students in thermodynamics classes is to find relationships between variables and to solve a total differential equation that relates one thermodynamic state variable to two mutually independent state variables. Rules of differentiation, including the total differential and the cyclic rule, are…

A primer on thermodynamic-based models for deciphering transcriptional regulatory logic.

Science.gov (United States)

Dresch, Jacqueline M; Richards, Megan; Ay, Ahmet

2013-09-01

A rigorous analysis of transcriptional regulation at the DNA level is crucial to the understanding of many biological systems. Mathematical modeling has offered researchers a new approach to understanding this central process. In particular, thermodynamic-based modeling represents the most biophysically informed approach aimed at connecting DNA level regulatory sequences to the expression of specific genes. The goal of this review is to give biologists a thorough description of the steps involved in building, analyzing, and implementing a thermodynamic-based model of transcriptional regulation. The data requirements for this modeling approach are described, the derivation for a specific regulatory region is shown, and the challenges and future directions for the quantitative modeling of gene regulation are discussed. Copyright © 2013 Elsevier B.V. All rights reserved.

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.

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

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

Nonequilibrium statistical mechanics and stochastic thermodynamics of small systems

International Nuclear Information System (INIS)

Tu Zhanchun

2014-01-01

Thermodynamics is an old subject. The research objects in conventional thermodynamics are macroscopic systems with huge number of particles. In recent 30 years, thermodynamics of small systems is a frontier topic in physics. Here we introduce nonequilibrium statistical mechanics and stochastic thermodynamics of small systems. As a case study, we construct a Canot-like cycle of a stochastic heat engine with a single particle controlled by a time-dependent harmonic potential. We find that the efficiency at maximum power is 1 - √T c /T h , where Tc and Th are the temperatures of cold bath and hot bath, respectively. (author)

Experimental investigation and thermodynamic modeling of the Ni-Al-Ru ternary system

International Nuclear Information System (INIS)

Zhu, J.; Zhang, C.; Cao, W.; Yang, Y.; Zhang, F.; Chen, S.; Morgan, D.; Chang, Y.A.

2009-01-01

In this study, a thermodynamic description of the Ni-Al-Ru system was obtained in terms of experimental phase equilibrium data as well as first-principles-calculated energetics. The calculated isotherms and liquidus projection using this description are in accord with the experimental data obtained in the present study as well as those previously reported in the literature, and the model-calculated enthalpies of formation agree with subsequent first-principles-calculated values. During the thermodynamic modeling of the Ni-Al-Ru system, we encountered great challenges initially to account for one of the experimentally determined isotherms reported in the literature. To reconcile these discrepancies, additional experiments were carried out and the results obtained supported the phase equilibrium data reported in the literature. The model-calculated enthalpies agree with subsequent first-principles-calculated values. The approach adopted in this study using phase equilibrium data of Ni-Al-Ru and the descriptions of Ni-Al and Ni-Ru to identify errors in the enthalpy of AlRu could be a general tool that could be used for other systems

Fragile Thermodynamic Order

International Nuclear Information System (INIS)

Bernhoeft, N.; Lander, G.H.; Colineau, E.

2003-01-01

An asymmetric shift in the position of the magnetic Bragg peak with respect to the fiducial lattice has been observed by resonant X-ray scattering in a diverse series of antiferromagnetic compounds. This apparent violation of Bragg's law is interpreted in terms of a dynamically phased order parameter. We demonstrate the use of this effect as a novel probe of fragile or dynamic thermodynamic order in strongly correlated electronic systems. In particular, fresh light is shed on the paradoxical situation encountered in URu 2 Si 2 where the measured entropy gain on passing through T Neel is incompatible with the ground state moment estimated by neutron diffraction. The intrinsic space-time averaging of the probe used to characterise the thermodynamic macroscopic state may play a crucial and previously neglected role. In turn, this suggests the further use of resonant X-ray scattering in investigations of systems dominated by quantum fluctuations. (author)

Thermodynamics with pressure and volume under charged particle absorption

Science.gov (United States)

Gwak, Bogeun

2017-11-01

We investigate the variation of the charged anti-de Sitter black hole under charged particle absorption by considering thermodynamic volume. When the energy of the particle is considered to contribute to the internal energy of the black hole, the variation exactly corresponds to the prediction of the first law of thermodynamics. Nevertheless, we find the decrease of the Bekenstein-Hawking entropy for extremal and near-extremal black holes under the absorption, which is an irreversible process. This violation of the second law of thermodynamics is only found when considering thermodynamic volume. We test the weak cosmic censorship conjecture affected by the violation. Fortunately, the conjecture is still valid, but extremal and near-extremal black holes do not change their configurations when any particle enters the black hole. This result is quite different from the case in which thermodynamic volume is not considered.

Thermodynamics. Vol. II. Proceedings of the Symposium on Thermodynamics with Emphasis on Nuclear Materials and Atomic Transport in Solids

International Nuclear Information System (INIS)

1966-01-01

Knowledge of the thermodynamics of nuclear materials is vital to the design of reactor fuels and moderating and cooling systems, in fact all facets of nuclear plant operation that involve mixtures of, or contact between, two or more elements in single- or multi-phase systems. The steep thermal gradients and the high temperatures involved in nuclear technology pose special problems for engineers and thermodynamicists, who have found that extrapolation of low-temperature data to high temperatures very often proves invalid. For this reason, standard thermodynamic techniques such as calorimetry and EMF-methods have been extended into high-temperature regions. Since the Agency's last conference on this subject, also held in Vienna (Thermodynamics of Nuclear Materials, 1962), there have been notable advances in calorimetry performed at temperatures greater than 1000°C, and in the use of EMF cells with solid electrolytes operated at similar temperatures. Significant advances have also been made in measuring diffusion parameters at the higher temperatures. An important field covered in this Symposium was the correlation of such atomic transport data with thermodynamic data, a prerequisite if the nuclear engineer is to incorporate diffusion results into his normal process- assessment techniques. Finally the Symposium suggested the requirements for good critical tables. The mere compiling of such data is no longer sufficient; the compiler must have free access to all the data of a particular experiment, he must have an intimate knowledge of experimental work in this field and he must weight every figure quoted in the light of his experience. As a step in this direction, the Agency has called on the services of many well-known experts and is preparing a number of monographs giving critical assessments of thermodynamic data and phase-diagrams for many of the elements of interest in reactor design. Most of the countries engaged in research in thermodynamics were represented at

Thermodynamics. Vol. II. Proceedings of the Symposium on Thermodynamics with Emphasis on Nuclear Materials and Atomic Transport in Solids

Energy Technology Data Exchange (ETDEWEB)

NONE

1966-02-15

Knowledge of the thermodynamics of nuclear materials is vital to the design of reactor fuels and moderating and cooling systems, in fact all facets of nuclear plant operation that involve mixtures of, or contact between, two or more elements in single- or multi-phase systems. The steep thermal gradients and the high temperatures involved in nuclear technology pose special problems for engineers and thermodynamicists, who have found that extrapolation of low-temperature data to high temperatures very often proves invalid. For this reason, standard thermodynamic techniques such as calorimetry and EMF-methods have been extended into high-temperature regions. Since the Agency's last conference on this subject, also held in Vienna (Thermodynamics of Nuclear Materials, 1962), there have been notable advances in calorimetry performed at temperatures greater than 1000 Degree-Sign C, and in the use of EMF cells with solid electrolytes operated at similar temperatures. Significant advances have also been made in measuring diffusion parameters at the higher temperatures. An important field covered in this Symposium was the correlation of such atomic transport data with thermodynamic data, a prerequisite if the nuclear engineer is to incorporate diffusion results into his normal process- assessment techniques. Finally the Symposium suggested the requirements for good critical tables. The mere compiling of such data is no longer sufficient; the compiler must have free access to all the data of a particular experiment, he must have an intimate knowledge of experimental work in this field and he must weight every figure quoted in the light of his experience. As a step in this direction, the Agency has called on the services of many well-known experts and is preparing a number of monographs giving critical assessments of thermodynamic data and phase-diagrams for many of the elements of interest in reactor design. Most of the countries engaged in research in thermodynamics were

Thermodynamics. Vol. I. Proceedings of the Symposium on Thermodynamics with Emphasis on Nuclear Materials and Atomic Transports in Solids

Energy Technology Data Exchange (ETDEWEB)

NONE

1966-01-15

Knowledge of the thermodynamics of nuclear materials is vital to the design of reactor fuels and moderating and cooling systems, in fact all facets of nuclear plant operation that involve mixtures of, or contact between, two or more elements in single- or multi-phase systems. The steep thermal gradients and the high temperatures involved in nuclear technology pose special problems for engineers and thermodynamicists, who have found that extrapolation of low-temperature data to high temperatures very often proves invalid. For this reason, standard thermodynamic techniques such as calorimetry and EMF-methods have been extended into high-temperature regions. Since the Agency's last conference on this subject, also held in Vienna (Thermodynamics of Nuclear Materials, 1962), there have been notable advances in calorimetry performed at temperatures greater than 1000 Degree-Sign C, and in the use of EMF cells with solid electrolytes operated at similar temperatures. Significant advances have also been made in measuring diffusion parameters at the higher temperatures. An important field covered in this Symposium was the correlation of such atomic transport data with thermodynamic data, a prerequisite if the nuclear engineer is to incorporate diffusion results into his normal process- assessment techniques. Finally the Symposium suggested the requirements for good critical tables. The mere compiling of such data is no longer sufficient; the compiler must have free access to all the data of a particular experiment, he must have an intimate knowledge of experimental work in this field and he must weight every figure quoted in the light of his experience. As a step in this direction, the Agency has called on the services of many well-known experts and is preparing a number of monographs giving critical assessments of thermodynamic data and phase-diagrams for many of the elements of interest in reactor design. Most of the countries engaged in research in thermodynamics were

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

Science.gov (United States)

Kim, Ilki; von Spakovsky, Michael R.

2017-08-01

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

Statics and thermodynamics of strongly coupled multicomponent plasmas

International Nuclear Information System (INIS)

Rosenfeld, Y.

1980-01-01

A description of strongly coupled plasmas, in which the direct correlation functions, c/sub i/j(r), are obtained by simple scaling from a universal function, is derived and found to be in full agreement with available computer simulation data, which it thus extends for arbitrary mixtures. It is thermodynamically consistent with the ''ion-sphere'' charge-averaging prediction for the enhancement factors for nuclear reaction rates, the results for which confirm the universality of the bridge functions for mixtures

Biochemical thermodynamics: applications of Mathematica.

Science.gov (United States)

Alberty, Robert A

2006-01-01

The most efficient way to store thermodynamic data on enzyme-catalyzed reactions is to use matrices of species properties. Since equilibrium in enzyme-catalyzed reactions is reached at specified pH values, the thermodynamics of the reactions is discussed in terms of transformed thermodynamic properties. These transformed thermodynamic properties are complicated functions of temperature, pH, and ionic strength that can be calculated from the matrices of species values. The most important of these transformed thermodynamic properties is the standard transformed Gibbs energy of formation of a reactant (sum of species). It is the most important because when this function of temperature, pH, and ionic strength is known, all the other standard transformed properties can be calculated by taking partial derivatives. The species database in this package contains data matrices for 199 reactants. For 94 of these reactants, standard enthalpies of formation of species are known, and so standard transformed Gibbs energies, standard transformed enthalpies, standard transformed entropies, and average numbers of hydrogen atoms can be calculated as functions of temperature, pH, and ionic strength. For reactions between these 94 reactants, the changes in these properties can be calculated over a range of temperatures, pHs, and ionic strengths, and so can apparent equilibrium constants. For the other 105 reactants, only standard transformed Gibbs energies of formation and average numbers of hydrogen atoms at 298.15 K can be calculated. The loading of this package provides functions of pH and ionic strength at 298.15 K for standard transformed Gibbs energies of formation and average numbers of hydrogen atoms for 199 reactants. It also provides functions of temperature, pH, and ionic strength for the standard transformed Gibbs energies of formation, standard transformed enthalpies of formation, standard transformed entropies of formation, and average numbers of hydrogen atoms for 94

Simulated annealing with constant thermodynamic speed

International Nuclear Information System (INIS)

Salamon, P.; Ruppeiner, G.; Liao, L.; Pedersen, J.

1987-01-01

Arguments are presented to the effect that the optimal annealing schedule for simulated annealing proceeds with constant thermodynamic speed, i.e., with dT/dt = -(v T)/(ε-√C), where T is the temperature, ε- is the relaxation time, C ist the heat capacity, t is the time, and v is the thermodynamic speed. Experimental results consistent with this conjecture are presented from simulated annealing on graph partitioning problems. (orig.)

Thermodynamic properties of pressurized PH3 superconductor

Science.gov (United States)

Koka, S.; Rao, G. Venugopal

2018-05-01

The paper presents the superconducting thermodynamic functions determined for pressurized phosphorus trihydride (PH3). In particular, free energy difference ΔF, thermodynamic critical field Hc, specific heat etc. have been calculated using analytical expressions. The calculations were performed in the frame work of the strong-coupling formalism. The obtained dimensionless parameters: RΔ ≡ 2Δ(0)/kBTc, RC ≡ ΔC(Tc)/CN(Tc) and RH≡TcCN(Tc)/Hc2(0) are 4.05, 1.96 and 0.156 respectively, which significantly differ from the values arising from the BCS theory of superconductivity. The thermodynamic properties strongly depend on the depairing electron correlations and retardation effects.

Improved thermodynamics of SU(2) gauge theory

Energy Technology Data Exchange (ETDEWEB)

Giudice, Pietro [University of Muenster, Institute for Theoretical Physics, Muenster (Germany); Piemonte, Stefano [University of Regensburg, Institute for Theoretical Physics, Regensburg (Germany)

2017-12-15

In this work we present the results of our investigation of the thermodynamics of SU(2) gauge theory. We employ a Symanzik improved action to reduce strongly the discretisations effects, and we use the scaling relations to take into account the finite volume effects close to the critical temperature. We determine the β-function for this particular theory and we use it in the determination of different thermodynamic observables. Finally we compare our results with previous work where only the standard Wilson action was considered. We confirm the relevance of using the improved action to access easily the correct continuum thermodynamics of the theory. (orig.)

Entropy and energy quantization: Planck thermodynamic calculation

International Nuclear Information System (INIS)

Mota e Albuquerque, Ivone Freire da.

1988-01-01

This dissertation analyses the origins and development of the concept of entropy and its meaning of the second Law of thermodynamics, as well as the thermodynamics derivation of the energy quantization. The probabilistic interpretation of that law and its implication in physics theory are evidenciated. Based on Clausius work (which follows Carnot's work), we analyse and expose in a original way the entropy concept. Research upon Boltzmann's work and his probabilistic interpretation of the second Law of thermodynamics is made. The discuss between the atomistic and the energeticist points of view, which were actual at that time are also commented. (author). 38 refs., 3 figs

Systemic analysis of thermodynamic properties of lanthanide halides

International Nuclear Information System (INIS)

Mirsaidov, U.; Badalov, A.; Marufi, V.K.

1992-01-01

System analysis of thermodynamic characteristics of lanthanide halides was carried out. A method making allowances for the influence of spin and orbital moments of momentum of the main states of lanthanide trivalent ions in their natural series was employed. Unknown in literature thermodynamic values were calculated and corrected for certain compounds. The character of lanthanide halide thermodynamic parameter change depending on ordinal number of the metals was ascertained. Pronouncement of tetrad-effect in series of compounds considered was pointed out

Pathway Thermodynamics Highlights Kinetic Obstacles in Central Metabolism

Science.gov (United States)

Flamholz, Avi; Reznik, Ed; Liebermeister, Wolfram; Milo, Ron

2014-01-01

In metabolism research, thermodynamics is usually used to determine the directionality of a reaction or the feasibility of a pathway. However, the relationship between thermodynamic potentials and fluxes is not limited to questions of directionality: thermodynamics also affects the kinetics of reactions through the flux-force relationship, which states that the logarithm of the ratio between the forward and reverse fluxes is directly proportional to the change in Gibbs energy due to a reaction (ΔrG′). Accordingly, if an enzyme catalyzes a reaction with a ΔrG′ of -5.7 kJ/mol then the forward flux will be roughly ten times the reverse flux. As ΔrG′ approaches equilibrium (ΔrG′ = 0 kJ/mol), exponentially more enzyme counterproductively catalyzes the reverse reaction, reducing the net rate at which the reaction proceeds. Thus, the enzyme level required to achieve a given flux increases dramatically near equilibrium. Here, we develop a framework for quantifying the degree to which pathways suffer these thermodynamic limitations on flux. For each pathway, we calculate a single thermodynamically-derived metric (the Max-min Driving Force, MDF), which enables objective ranking of pathways by the degree to which their flux is constrained by low thermodynamic driving force. Our framework accounts for the effect of pH, ionic strength and metabolite concentration ranges and allows us to quantify how alterations to the pathway structure affect the pathway's thermodynamics. Applying this methodology to pathways of central metabolism sheds light on some of their features, including metabolic bypasses (e.g., fermentation pathways bypassing substrate-level phosphorylation), substrate channeling (e.g., of oxaloacetate from malate dehydrogenase to citrate synthase), and use of alternative cofactors (e.g., quinone as an electron acceptor instead of NAD). The methods presented here place another arrow in metabolic engineers' quiver, providing a simple means of evaluating

Understanding First Law of Thermodynamics through Activities

Science.gov (United States)

Pathare, Shirish; Huli, Saurabhee; Ladage, Savita; Pradhan, H. C.

2018-01-01

The first law of thermodynamics involves several types of energies and many studies have shown that students lack awareness of them. They have difficulties in applying the law to different thermodynamic processes. These observations were confirmed in our pilot studies, carried out with students from undergraduate colleges across the whole of…

Glycosylation and thermodynamic versus kinetic stability of horseradish peroxidase

DEFF Research Database (Denmark)

Tams, J.W.; Welinder, Karen G.

1998-01-01

Glycoprotein stability, glycoprotein unfolding, horseradish peroxidase, thermodynamic stability, kinetik stability......Glycoprotein stability, glycoprotein unfolding, horseradish peroxidase, thermodynamic stability, kinetik stability...

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.)

Thermodynamics, stability and Hawking-Page transition of Kerr black holes from Renyi statistics

Energy Technology Data Exchange (ETDEWEB)

Czinner, Viktor G. [University of Lisbon, Multidisciplinary Center for Astrophysics and Department of Physics, Instituto Superior Tecnico, Lisboa (Portugal); HAS Wigner Research Centre for Physics, Budapest (Hungary); Iguchi, Hideo [Nihon University, Laboratory of Physics, College of Science and Technology, Funabashi, Chiba (Japan)

2017-12-15

Thermodynamics of rotating black holes described by the Renyi formula as equilibrium and zeroth law compatible entropy function is investigated. We show that similarly to the standard Boltzmann approach, isolated Kerr black holes are stable with respect to axisymmetric perturbations in the Renyi model. On the other hand, when the black holes are surrounded by a bath of thermal radiation, slowly rotating black holes can also be in stable equilibrium with the heat bath at a fixed temperature, in contrast to the Boltzmann description. For the question of possible phase transitions in the system, we show that a Hawking-Page transition and a first order small black hole/large black hole transition occur, analogous to the picture of rotating black holes in AdS space. These results confirm the similarity between the Renyi-asymptotically flat and Boltzmann-AdS approaches to black hole thermodynamics in the rotating case as well. We derive the relations between the thermodynamic parameters based on this correspondence. (orig.)

Thermodynamic analysis and evaluation of the nitrogen solubility in liquid Nb and Fe-Nb alloys

International Nuclear Information System (INIS)

Qiu Caian

1994-01-01

Experimental information on the nitrogen solubility in liquid Nb and Fe-Nb alloys has been critically analysed and then utilized to evaluate the thermodynamic properties of the Nb-N and Fe-Nb-N liquid phases on the basis of thermodynamic models of Gibbs energy. A thermodynamic description of the Fe-Nb-N liquid phase was obtained, which has been used to calculate the N solubility in comparison with experimental results. The effect of an addition of Nb on the temperature dependence of the N solubility in liquid Fe has been examined by comparing with the effect of the Cr and V additions. It has been shown that the N solubility in liquid Nb and Fe-Nb alloys under various conditions is well described by the present calculation. (orig.)

Is a Relativistic Thermodynamics possible?; Es posible una Termodinamica Relativista?

Energy Technology Data Exchange (ETDEWEB)

Guemez, J.

2010-07-01

A brief historical review the literature on developing the concept of Thermodynamics Relativistic. We analyze two examples of application of the Galilean and Relativistic Thermodynamics discussed under what circumstances could build a relativistic Thermodynamics Lorentz covariant with physical sense. (Author) 19 refs.

Thermodynamic performance of multi-stage gradational lead screw vacuum pump

Science.gov (United States)

Zhao, Fan; Zhang, Shiwei; Sun, Kun; Zhang, Zhijun

2018-02-01

As a kind of dry mechanical vacuum pump, the twin-screw vacuum pump has an outstanding pumping performance during operation, widely used in the semiconductor industry. Compared with the constant lead screw (CLS) vacuum pump, the gradational lead screw (GLS) vacuum pump is more popularly applied in recent years. Nevertheless, not many comparative studies on the thermodynamic performance of GLS vacuum pump can be found in the literature. Our study focuses on one type of GLS vacuum pump, the multi-stage gradational lead screw (MGLS) vacuum pump, gives a detailed description of its construction and illustrates it with the drawing. Based on the structural analysis, the thermodynamic procedure is divided into four distinctive processes, including sucking process, transferring (compressing) process, backlashing process and exhausting process. The internal mechanism of each process is qualitatively illustrated and the mathematical expressions of seven thermodynamic parameters are given under the ideal situation. The performance curves of MGLS vacuum pump are plotted by MATLAB software and compared with those of the CLS vacuum pump in the same case. The results can well explain why the MGLS vacuum pump has more favorable pumping performance than the CLS vacuum pump in saving energy, reducing noise and heat dissipation.

Thermodynamic description of the Ta-W-Zr system

International Nuclear Information System (INIS)

Guo, Cuiping; Li, Changrong; Du, Zhenmin; Shang, Shunli

2014-01-01

The Ta-W, W-Zr and Ta-W-Zr systems are critically reviewed and modeled using the CALPHAD technique. The enthalpy of formation of the stoichiometric compound W 2 Zr in the W-Zr system is predicted from first-principles calculations. The solution phases (liquid, bcc and hcp) are modeled by the substitutional solution model. The compound W 2 Zr is treated with the formula (Ta,W) 2 Zr in the Ta-W-Zr system because of a significant solid solubility of Ta in W 2 Zr. All experimental data, including the Gibbs energy of formation, enthalpy of formation, activity of Ta and W of bcc phase at 1 200 K, Ta-W and W-Zr phase diagrams, and three isothermal sections of the Ta-W-Zr system at 1 073, 1 098, and 1 873 K, are reproduced in the present work. A set of self-consistent thermodynamic parameters of the Ta-W-Zr system is obtained.

Nonperturbative quark-gluon thermodynamics at finite density

Science.gov (United States)

Andreichikov, M. A.; Lukashov, M. S.; Simonov, Yu. A.

2018-03-01

Thermodynamics of the quark-gluon plasma at finite density is studied in the framework of the Field Correlator Method, where thermodynamical effects of Polyakov loops and color magnetic confinement are taken into account. Having found good agreement with numerical lattice data for zero density, we calculate pressure P(T,μ), for 0 confinement.

Towards a thermodynamics of active matter.

Science.gov (United States)

Takatori, S C; Brady, J F

2015-03-01

Self-propulsion allows living systems to display self-organization and unusual phase behavior. Unlike passive systems in thermal equilibrium, active matter systems are not constrained by conventional thermodynamic laws. A question arises, however, as to what extent, if any, can concepts from classical thermodynamics be applied to nonequilibrium systems like active matter. Here we use the new swim pressure perspective to develop a simple theory for predicting phase separation in active matter. Using purely mechanical arguments we generate a phase diagram with a spinodal and critical point, and define a nonequilibrium chemical potential to interpret the "binodal." We provide a generalization of thermodynamic concepts like the free energy and temperature for nonequilibrium active systems. Our theory agrees with existing simulation data both qualitatively and quantitatively and may provide a framework for understanding and predicting the behavior of nonequilibrium active systems.

Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment

International Nuclear Information System (INIS)

Ohno, M.; Kozlov, A.; Arroyave, R.; Liu, Z.K.; Schmid-Fetzer, R.

2006-01-01

The thermodynamic model of the Ca-Sn system was obtained, utilizing the first-principles total energies and heat capacities calculated from 0 K to the melting points of the major phases. Since the first-principles result for the formation energy of the dominating Ca 2 Sn intermetallic phase is drastically different from the reported experimental data, we performed two types of thermodynamic modeling: one based on the first-principles output and the other based on the experimental data. In the former modeling, the Gibbs energies of the intermetallic compounds were fully quantified from the first-principles finite temperature properties and the superiority of the former thermodynamic description is demonstrated. It is shown that it is the combination of finite temperature first-principle calculations and the Calphad modeling tool that provides a sound basis for identifying and deciding on conflicting key thermodynamic data in the Ca-Sn system

Thermodynamics in modified Brans-Dicke gravity with entropy corrections

Energy Technology Data Exchange (ETDEWEB)

Rani, Shamaila; Jawad, Abdul; Nawaz, Tanzeela [COMSATS Institute of Information Technology, Department of Mathematics, Lahore (Pakistan); Manzoor, Rubab [University of Management and Technology, Department of Mathematics, Lahore (Pakistan)

2018-01-15

In this paper, we investigate the thermodynamics in the frame-work of recently proposed theory called modified Brans-Dicke gravity (Kofinas et al. in Class Quantum Gravity 33:15, 2016). For this purpose, we develop the generalized second law of thermodynamics by assuming usual entropy as well as its corrected forms (logarithmic and power law corrected) on the apparent and event horizons. In order to analyzed the clear view of thermodynamic law, the power law forms of scalar field and scale factor is being assumed. We evaluate the results graphically and found that generalized second law of thermodynamics holds in most of the cases. (orig.)

Is applicable thermodynamics of negative temperature for living organisms?

Science.gov (United States)

Atanasov, Atanas Todorov

2017-11-01

During organismal development the moment of sexual maturity can be characterizes by nearly maximum basal metabolic rate and body mass. Once the living organism reaches extreme values of the mass and the basal metabolic rate, it reaches near equilibrium thermodynamic steady state physiological level with maximum organismal complexity. Such thermodynamic systems that reach equilibrium steady state level at maximum mass-energy characteristics can be regarded from the prospective of thermodynamics of negative temperature. In these systems the increase of the internal and free energy is accompanied with decrease of the entropy. In our study we show the possibility the living organisms to regard as thermodynamic system with negative temperature

Thermodynamics of small systems two volumes bound as one

CERN Document Server

Hill, Terrel L

1994-01-01

This authoritative summary of the basics of small system, or nonmacroscopic, thermodynamics was written by the field's founder. Originally published in two volumes, the text remains essential reading in an area in which the practical aim is to derive equations that provide interconnections among various thermodynamic functions. Part I introduces the basics of small system thermodynamics, exploring environmental variables, noting throughout the ways in which small thermodynamic systems differ operationally from macroscopic systems. Part II explores binding on macromolecules and aggregation, completes the discussion of environmental variables, and includes brief summaries of certain special topics, including electric and magnetic fields, spherical drops and bubbles, and polydisperse systems.

Thermodynamics in modified Brans-Dicke gravity with entropy corrections

International Nuclear Information System (INIS)

Rani, Shamaila; Jawad, Abdul; Nawaz, Tanzeela; Manzoor, Rubab

2018-01-01

In this paper, we investigate the thermodynamics in the frame-work of recently proposed theory called modified Brans-Dicke gravity (Kofinas et al. in Class Quantum Gravity 33:15, 2016). For this purpose, we develop the generalized second law of thermodynamics by assuming usual entropy as well as its corrected forms (logarithmic and power law corrected) on the apparent and event horizons. In order to analyzed the clear view of thermodynamic law, the power law forms of scalar field and scale factor is being assumed. We evaluate the results graphically and found that generalized second law of thermodynamics holds in most of the cases. (orig.)

Elements of chemical thermodynamics

CERN Document Server

Nash, Leonard K

2005-01-01

This survey of purely thermal data in calculating the position of equilibrium in a chemical reaction highlights the physical content of thermodynamics, as distinct from purely mathematical aspects. 1970 edition.

Elements of statistical thermodynamics

CERN Document Server

Nash, Leonard K

2006-01-01

Encompassing essentially all aspects of statistical mechanics that appear in undergraduate texts, this concise, elementary treatment shows how an atomic-molecular perspective yields new insights into macroscopic thermodynamics. 1974 edition.

First law of thermodynamics on holographic screens in entropic force frame

International Nuclear Information System (INIS)

Chen Yixin; Li Jianlong

2011-01-01

Imposing a mathematical definition of holographic screen, in the spirit of Verlinde's entropic force proposal (E.P. Verlinde, (arXiv:1001.0785)), we give the differential and integral form of the first law of thermodynamics on the holographic screen enclosing a spherical symmetric black hole. It is consistent with equipartition principle and the form of Komar mass. There are also other version of first law, which are equivalent up to a Legendre transformation. The holographic screen thermodynamics is defined in a quasi-local form, which is the main difference to black hole thermodynamics. Thus, the physical interpretation of holographic screen thermodynamics might be different from black hole thermodynamics. We argue that the entropy of the holographic screen determines its area, i.e. S=A/4 . And the metric can be expressed by thermodynamics variables, which is an illustration of how the space is foliated by the thermodynamical potentials.

Making thermodynamic functions of nanosystems intensive

OpenAIRE

Nassimi, Ali Mohammad; Parsafar, Gholamabbas

2006-01-01

The interaction potential energy among particles in many systems is of the form of r^-(alpha), at least at long distances. It has been argued that, in systems for which (alpha) < d (d is the space dimension) we encounter with nonextensive (nonintensive) thermodynamic functions. A scaling parameter N~ has been introduced to make nonextensive (nonintensive) thermodynamic functions of such systems extensive (intensive) functions. Our simulation results show that this parameter is not capable of ...

Theory and practice in engineering thermodynamics

International Nuclear Information System (INIS)

Polak, P.

1983-01-01

The book is a new approach to engineering thermodynamics for students of mechanical engineering at diploma and degree levels. There is an explanation of the basic principles of thermodynamics, followed by several chapters illustrating these principles as applied to piston engines, the gas turbine, steam power, and refrigerators and heat pumps. The book aims to introduce some key features of theory and current practice in a way that students will find interesting

Thermodynamics of 2D string theory

International Nuclear Information System (INIS)

Alexandrov, Sergei Yu.; V.A. Fock Department of Theoretical Physics, St. Petersburg University

2003-01-01

We calculate the free energy, energy and entropy in the matrix quantum mechanical formulation of 2D string theory in a background strongly perturbed by tachyons with the imaginary minkowskian momentum ±i/R ('Sine-Liouville' theory). The system shows a thermodynamical behaviour corresponding to the temperature T={1/(2π R)}. We show that the microscopically calculated energy of the system satisfies the usual thermodynamical relations and leads to a non-zero entropy. (author)

Tables of thermodynamic properties of sodium

International Nuclear Information System (INIS)

Fink, J.K.

1982-06-01

The thermodynamic properties of saturated sodium, superheated sodium, and subcooled sodium are tabulated as a function of temperature. The temperature ranges are 380 to 2508 K for saturated sodium, 500 to 2500 K for subcooled sodium, and 400 to 1600 K for superheated sodium. Tabulated thermodynamic properties are enthalpy, heat capacity, pressure, entropy, density, instantaneous thermal expansion coefficient, compressibility, and thermal pressure coefficient. Tables are given in SI units and cgs units

A commentary on thermodynamics

CERN Document Server

Day, William Alan

1988-01-01

The aim of this book is to comment on, and clarify, the mathematical aspects of the theory of thermodynamics. The standard presentations of the subject are often beset by a number of obscurities associated with the words "state", "reversible", "irreversible", and "quasi-static". This book is written in the belief that such obscurities are best removed not by the formal axiomatization of thermodynamics, but by setting the theory in the wider context of a genuine field theory which incorporates the effects of heat conduction and intertia, and proving appropriate results about the governing differential equations of this field theory. Even in the simplest one-dimensional case it is a nontrivial task to carry through the details of this program, and many challenging problems remain open.

Thermodynamic properties of sea air

Directory of Open Access Journals (Sweden)

R. Feistel

2010-02-01

Full Text Available Very accurate thermodynamic potential functions are available for fluid water, ice, seawater and humid air covering wide ranges of temperature and pressure conditions. They permit the consistent computation of all equilibrium properties as, for example, required for coupled atmosphere-ocean models or the analysis of observational or experimental data. With the exception of humid air, these potential functions are already formulated as international standards released by the International Association for the Properties of Water and Steam (IAPWS, and have been adopted in 2009 for oceanography by IOC/UNESCO.

In this paper, we derive a collection of formulas for important quantities expressed in terms of the thermodynamic potentials, valid for typical phase transitions and composite systems of humid air and water/ice/seawater. Particular attention is given to equilibria between seawater and humid air, referred to as "sea air" here. In a related initiative, these formulas will soon be implemented in a source-code library for easy practical use. The library is primarily aimed at oceanographic applications but will be relevant to air-sea interaction and meteorology as well.

The formulas provided are valid for any consistent set of suitable thermodynamic potential functions. Here we adopt potential functions from previous publications in which they are constructed from theoretical laws and empirical data; they are briefly summarized in the appendix. The formulas make use of the full accuracy of these thermodynamic potentials, without additional approximations or empirical coefficients. They are expressed in the temperature scale ITS-90 and the 2008 Reference-Composition Salinity Scale.

Thermodynamic state ensemble models of cis-regulation.