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.)
Integrating Computational Chemistry into a Course in Classical Thermodynamics
Martini, Sheridan R.; Hartzell, Cynthia J.
2015-01-01
Computational chemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computational chemistry to thermodynamics. A method integrating molecular modeling software into a semester long…
Thermodynamic Integration Methods, Infinite Swapping and the Calculation of Generalized Averages
Doll, J. D.; Dupuis, P.; Nyquist, P.
2016-01-01
In the present paper we examine the risk-sensitive and sampling issues associated with the problem of calculating generalized averages. By combining thermodynamic integration and Stationary Phase Monte Carlo techniques, we develop an approach for such problems and explore its utility for a prototypical class of applications.
Thermodynamic free energy methods to investigate shape transitions in bilayer membranes.
Ramakrishnan, N; Tourdot, Richard W; Radhakrishnan, Ravi
2016-06-01
The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While computational methods to delineate the free energy landscape are routinely used to analyze the relative stability of conformational states, to determine phase boundaries, and to compute ligand-receptor binding energies its use in problems involving the cell membrane is limited. Here, we present an overview of four different free energy methods to study morphological transitions in bilayer membranes, induced either by the action of curvature remodeling proteins or due to the application of external forces. Using a triangulated surface as a model for the cell membrane and using the framework of dynamical triangulation Monte Carlo, we have focused on the methods of Widom insertion, thermodynamic integration, Bennett acceptance scheme, and umbrella sampling and weighted histogram analysis. We have demonstrated how these methods can be employed in a variety of problems involving the cell membrane. Specifically, we have shown that the chemical potential, computed using Widom insertion, and the relative free energies, computed using thermodynamic integration and Bennett acceptance method, are excellent measures to study the transition from curvature sensing to curvature inducing behavior of membrane associated proteins. The umbrella sampling and WHAM analysis has been used to study the thermodynamics of tether formation in cell membranes and the quantitative predictions of the computational model are in excellent agreement with experimental measurements. Furthermore, we also present a method based on WHAM and thermodynamic integration to handle problems related to end-point-catastrophe that are common in most free energy methods.
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
GENERIC Integrators: Structure Preserving Time Integration for Thermodynamic Systems
Öttinger, Hans Christian
2018-04-01
Thermodynamically admissible evolution equations for non-equilibrium systems are known to possess a distinct mathematical structure. Within the GENERIC (general equation for the non-equilibrium reversible-irreversible coupling) framework of non-equilibrium thermodynamics, which is based on continuous time evolution, we investigate the possibility of preserving all the structural elements in time-discretized equations. Our approach, which follows Moser's [1] construction of symplectic integrators for Hamiltonian systems, is illustrated for the damped harmonic oscillator. Alternative approaches are sketched.
A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.
Giese, Timothy J; York, Darrin M
2018-03-13
There has been a resurgence of interest in free energy methods motivated by the performance enhancements offered by molecular dynamics (MD) software written for specialized hardware, such as graphics processing units (GPUs). In this work, we exploit the properties of a parameter-interpolated thermodynamic integration (PI-TI) method to connect states by their molecular mechanical (MM) parameter values. This pathway is shown to be better behaved for Mg 2+ → Ca 2+ transformations than traditional linear alchemical pathways (with and without soft-core potentials). The PI-TI method has the practical advantage that no modification of the MD code is required to propagate the dynamics, and unlike with linear alchemical mixing, only one electrostatic evaluation is needed (e.g., single call to particle-mesh Ewald) leading to better performance. In the case of AMBER, this enables all the performance benefits of GPU-acceleration to be realized, in addition to unlocking the full spectrum of features available within the MD software, such as Hamiltonian replica exchange (HREM). The TI derivative evaluation can be accomplished efficiently in a post-processing step by reanalyzing the statistically independent trajectory frames in parallel for high throughput. We also show how one can evaluate the particle mesh Ewald contribution to the TI derivative evaluation without needing to perform two reciprocal space calculations. We apply the PI-TI method with HREM on GPUs in AMBER to predict p K a values in double stranded RNA molecules and make comparison with experiments. Convergence to under 0.25 units for these systems required 100 ns or more of sampling per window and coupling of windows with HREM. We find that MM charges derived from ab initio QM/MM fragment calculations improve the agreement between calculation and experimental results.
Thermodynamically self-consistent integral equations and the structure of liquid metals
International Nuclear Information System (INIS)
Pastore, G.; Kahl, G.
1987-01-01
We discuss the application of the new thermodynamically self-consistent integral equations for the determination of the structural properties of liquid metals. We present a detailed comparison of the structure (S(q) and g(r)) for models of liquid alkali metals as obtained from two thermodynamically self-consistent integral equations and some published exact computer simulation results; the range of states extends from the triple point to the expanded metal. The theories which only impose thermodynamic self-consistency without any fitting of external data show an excellent agreement with the simulation results, thus demonstrating that this new type of integral equation is definitely superior to the conventional ones (hypernetted chain, Percus-Yevick, mean spherical approximation, etc). (author)
Thermodynamics and statistical mechanics an integrated approach
Shell, M Scott
2015-01-01
Learn classical thermodynamics alongside statistical mechanics with this fresh approach to the subjects. Molecular and macroscopic principles are explained in an integrated, side-by-side manner to give students a deep, intuitive understanding of thermodynamics and equip them to tackle future research topics that focus on the nanoscale. Entropy is introduced from the get-go, providing a clear explanation of how the classical laws connect to the molecular principles, and closing the gap between the atomic world and thermodynamics. Notation is streamlined throughout, with a focus on general concepts and simple models, for building basic physical intuition and gaining confidence in problem analysis and model development. Well over 400 guided end-of-chapter problems are included, addressing conceptual, fundamental, and applied skill sets. Numerous worked examples are also provided together with handy shaded boxes to emphasize key concepts, making this the complete teaching package for students in chemical engineer...
Thermodynamic properties of organic compounds estimation methods, principles and practice
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
Low temperature heat capacities and thermodynamic functions described by Debye-Einstein integrals.
Gamsjäger, Ernst; Wiessner, Manfred
2018-01-01
Thermodynamic data of various crystalline solids are assessed from low temperature heat capacity measurements, i.e., from almost absolute zero to 300 K by means of semi-empirical models. Previous studies frequently present fit functions with a large amount of coefficients resulting in almost perfect agreement with experimental data. It is, however, pointed out in this work that special care is required to avoid overfitting. Apart from anomalies like phase transformations, it is likely that data from calorimetric measurements can be fitted by a relatively simple Debye-Einstein integral with sufficient precision. Thereby, reliable values for the heat capacities, standard enthalpies, and standard entropies at T = 298.15 K are obtained. Standard thermodynamic functions of various compounds strongly differing in the number of atoms in the formula unit can be derived from this fitting procedure and are compared to the results of previous fitting procedures. The residuals are of course larger when the Debye-Einstein integral is applied instead of using a high number of fit coefficients or connected splines, but the semi-empiric fit coefficients keep their meaning with respect to physics. It is suggested to use the Debye-Einstein integral fit as a standard method to describe heat capacities in the range between 0 and 300 K so that the derived thermodynamic functions are obtained on the same theory-related semi-empiric basis. Additional fitting is recommended when a precise description for data at ultra-low temperatures (0-20 K) is requested.
DEFF Research Database (Denmark)
Clausen, Lasse Røngaard
2014-01-01
Integrated and external torrefaction is analyzed and compared via thermodynamic modeling. In this paper, integrated torrefaction is defined as torrefaction integrated with entrained flow gasification. External torrefaction is defined as the decentralized production of torrefied wood pellets...... and centralized conversion of the pellets by entrained flow gasification. First, the syngas production of the two methods was compared. Second, the two methods were compared by considering complete biorefineries with either integrated torrefaction or external torrefaction. The first part of the analysis showed...... from external torrefaction to integrated torrefaction. The costs of this increase in energy efficiency are as follows: 1) more difficult transport, storage and handling of the biomass feedstock (wood chips vs. torrefied wood pellets); 2) reduced plant size; 3) no net electricity production; and 4...
Directory of Open Access Journals (Sweden)
Maziar Heidari
2018-03-01
Full Text Available The spatial block analysis (SBA method has been introduced to efficiently extrapolate thermodynamic quantities from finite-size computer simulations of a large variety of physical systems. In the particular case of simple liquids and liquid mixtures, by subdividing the simulation box into blocks of increasing size and calculating volume-dependent fluctuations of the number of particles, it is possible to extrapolate the bulk isothermal compressibility and Kirkwood–Buff integrals in the thermodynamic limit. Only by explicitly including finite-size effects, ubiquitous in computer simulations, into the SBA method, the extrapolation to the thermodynamic limit can be achieved. In this review, we discuss two of these finite-size effects in the context of the SBA method due to (i the statistical ensemble and (ii the finite integration domains used in computer simulations. To illustrate the method, we consider prototypical liquids and liquid mixtures described by truncated and shifted Lennard–Jones (TSLJ potentials. Furthermore, we show some of the most recent developments of the SBA method, in particular its use to calculate chemical potentials of liquids in a wide range of density/concentration conditions.
Cantera Integration with the Toolbox for Modeling and Analysis of Thermodynamic Systems (T-MATS)
Lavelle, Thomas M.; Chapman, Jeffryes W.; May, Ryan D.; Litt, Jonathan S.; Guo, Ten-Huei
2014-01-01
NASA Glenn Research Center (GRC) has recently developed a software package for modeling generic thermodynamic systems called the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS). T-MATS is a library of building blocks that can be assembled to represent any thermodynamic system in the Simulink (The MathWorks, Inc.) environment. These elements, along with a Newton Raphson solver (also provided as part of the T-MATS package), enable users to create models of a wide variety of systems. The current version of T-MATS (v1.0.1) uses tabular data for providing information about a specific mixture of air, water (humidity), and hydrocarbon fuel in calculations of thermodynamic properties. The capabilities of T-MATS can be expanded by integrating it with the Cantera thermodynamic package. Cantera is an object-oriented analysis package that calculates thermodynamic solutions for any mixture defined by the user. Integration of Cantera with T-MATS extends the range of systems that may be modeled using the toolbox. In addition, the library of elements released with Cantera were developed using MATLAB native M-files, allowing for quicker prototyping of elements. This paper discusses how the new Cantera-based elements are created and provides examples for using T-MATS integrated with Cantera.
International Nuclear Information System (INIS)
Clausen, Lasse R.
2014-01-01
Integrated and external torrefaction is analyzed and compared via thermodynamic modeling. In this paper, integrated torrefaction is defined as torrefaction integrated with entrained flow gasification. External torrefaction is defined as the decentralized production of torrefied wood pellets and centralized conversion of the pellets by entrained flow gasification. First, the syngas production of the two methods was compared. Second, the two methods were compared by considering complete biorefineries with either integrated torrefaction or external torrefaction. The first part of the analysis showed that the biomass to syngas efficiency can be increased from 63% to 86% (LHV-dry) when switching from external torrefaction to integrated torrefaction. The second part of the analysis showed that the total energy efficiency (biomass to methanol + net electricity) could be increased from 53% to 63% when switching from external torrefaction to integrated torrefaction. The costs of this increase in energy efficiency are as follows: 1) more difficult transport, storage and handling of the biomass feedstock (wood chips vs. torrefied wood pellets); 2) reduced plant size; 3) no net electricity production; and 4) a more complex plant design. - Highlights: • Integrated torrefaction is compared with external torrefaction. • Biomass to syngas energy efficiencies of 63–86% are achieved. • Two thermochemical biorefinery are designed and analysed by thermodynamic modeling. • Biomass to fuel + electricity energy efficiencies of 53–63% are achieved. • The pros and cons of integrated torrefaction are described
Thermodynamic Studies for Drug Design and Screening
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.
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.
A Tractable Disequilbrium Framework for Integrating Computational Thermodynamics and Geodynamics
Spiegelman, M. W.; Tweed, L. E. L.; Evans, O.; Kelemen, P. B.; Wilson, C. R.
2017-12-01
The consistent integration of computational thermodynamics and geodynamics is essential for exploring and understanding a wide range of processes from high-PT magma dynamics in the convecting mantle to low-PT reactive alteration of the brittle crust. Nevertheless, considerable challenges remain for coupling thermodynamics and fluid-solid mechanics within computationally tractable and insightful models. Here we report on a new effort, part of the ENKI project, that provides a roadmap for developing flexible geodynamic models of varying complexity that are thermodynamically consistent with established thermodynamic models. The basic theory is derived from the disequilibrium thermodynamics of De Groot and Mazur (1984), similar to Rudge et. al (2011, GJI), but extends that theory to include more general rheologies, multiple solid (and liquid) phases and explicit chemical reactions to describe interphase exchange. Specifying stoichiometric reactions clearly defines the compositions of reactants and products and allows the affinity of each reaction (A = -Δ/Gr) to be used as a scalar measure of disequilibrium. This approach only requires thermodynamic models to return chemical potentials of all components and phases (as well as thermodynamic quantities for each phase e.g. densities, heat capacity, entropies), but is not constrained to be in thermodynamic equilibrium. Allowing meta-stable phases mitigates some of the computational issues involved with the introduction and exhaustion of phases. Nevertheless, for closed systems, these problems are guaranteed to evolve to the same equilibria predicted by equilibrium thermodynamics. Here we illustrate the behavior of this theory for a range of simple problems (constructed with our open-source model builder TerraFERMA) that model poro-viscous behavior in the well understood Fo-Fa binary phase loop. Other contributions in this session will explore a range of models with more petrologically interesting phase diagrams as well as
Integrating Computational Science Tools into a Thermodynamics Course
Vieira, Camilo; Magana, Alejandra J.; García, R. Edwin; Jana, Aniruddha; Krafcik, Matthew
2018-01-01
Computational tools and methods have permeated multiple science and engineering disciplines, because they enable scientists and engineers to process large amounts of data, represent abstract phenomena, and to model and simulate complex concepts. In order to prepare future engineers with the ability to use computational tools in the context of their disciplines, some universities have started to integrate these tools within core courses. This paper evaluates the effect of introducing three computational modules within a thermodynamics course on student disciplinary learning and self-beliefs about computation. The results suggest that using worked examples paired to computer simulations to implement these modules have a positive effect on (1) student disciplinary learning, (2) student perceived ability to do scientific computing, and (3) student perceived ability to do computer programming. These effects were identified regardless of the students' prior experiences with computer programming.
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
Thermodynamic and economic analysis on geothermal integrated combined-cycle power plants
International Nuclear Information System (INIS)
Bettocchi, R.; Cantore, G.; Negri di Montenegro, G.; Gadda, E.
1992-01-01
This paper considers geothermal integrated power plants obtained matching a geothermal plant with, a two pressure level combined plant. The purpose of the paper is the evaluation of thermodynamic and economic aspects on geothermal integrated combined-cycle power plant and a comparison with conventional solutions. The results show that the integrated combined plant power is greater than the sum of combined cycle and geothermal plant powers considered separately and that the integrated plant can offer economic benefits reaching the 16% of the total capital required
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
Methods for thermodynamic evaluation of battery state of health
Yazami, Rachid; McMenamin, Joseph; Reynier, Yvan; Fultz, Brent T
2013-05-21
Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical attributes of electrodes and batteries corresponding to thermodynamically stabilized electrode conditions permit determination of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and battery systems, such as energy, power density, current rate, cycle life and state of health. Also provided are systems and methods for charging a battery according to its state of health.
Introduction to the thermodynamic Bethe ansatz
van Tongeren, Stijn J.
2016-08-01
We give a pedagogical introduction to the thermodynamic Bethe ansatz, a method that allows us to describe the thermodynamics of integrable models whose spectrum is found via the (asymptotic) Bethe ansatz. We set the stage by deriving the Fermi-Dirac distribution and associated free energy of free electrons, and then in a similar though technically more complicated fashion treat the thermodynamics of integrable models, focusing first on the one-dimensional Bose gas with delta function interaction as a clean pedagogical example, secondly the XXX spin chain as an elementary (lattice) model with prototypical complicating features in the form of bound states, and finally the {SU}(2) chiral Gross-Neveu model as a field theory example. Throughout this discussion we emphasize the central role of particle and hole densities, whose relations determine the model under consideration. We then discuss tricks that allow us to use the same methods to describe the exact spectra of integrable field theories on a circle, in particular the chiral Gross-Neveu model. We moreover discuss the simplification of TBA equations to Y systems, including the transition back to integral equations given sufficient analyticity data, in simple examples.
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
Jeffery, Kathleen A; Pelaez, Nancy; Anderson, Trevor R
2018-01-01
To keep biochemistry instruction current and relevant, it is crucial to expose students to cutting-edge scientific research and how experts reason about processes governed by thermodynamics and kinetics such as protein folding and dynamics. This study focuses on how experts explain their research into this topic with the intention of informing instruction. Previous research has modeled how expert biologists incorporate research methods, social or biological context, and analogies when they talk about their research on mechanisms. We used this model as a guiding framework to collect and analyze interview data from four experts. The similarities and differences that emerged from analysis indicate that all experts integrated theoretical knowledge with their research context, methods, and analogies when they explained how phenomena operate, in particular by mapping phenomena to mathematical models; they explored different processes depending on their explanatory aims, but readily transitioned between different perspectives and explanatory models; and they explained thermodynamic and kinetic concepts of relevance to protein folding in different ways that aligned with their particular research methods. We discuss how these findings have important implications for teaching and future educational research. © 2018 K. A. Jeffery et al. CBE—Life Sciences Education © 2018 The American Society for Cell Biology. This article is distributed by The American Society for Cell Biology under license from the author(s). It is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).
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)
An integrated optimization for organic Rankine cycle based on entransy theory and thermodynamics
International Nuclear Information System (INIS)
Li, Tailu; Fu, Wencheng; Zhu, Jialing
2014-01-01
The organic Rankine cycle has been one of the essential heat-work conversion technologies nowadays. Lots of effectual optimization methods are focused on the promotion of the system efficiency, which are mainly relied on engineering experience and numerical simulations rather than theoretical analysis. A theoretical integrated optimization method was established based on the entransy theory and thermodynamics, with the ratio of the net power output to the ratio of the total thermal conductance to the thermal conductance in the condenser as the objective function. The system parameters besides the optimal pinch point temperature difference were obtained. The results show that the mass flow rate of the working fluid is inversely proportional to the evaporating temperature. An optimal evaporating temperature maximizes the net power output, and the maximal net power output corresponds to the maximal entransy loss and the change points of the heat source outlet temperature and the change rates for the entropy generation and the entransy dissipation. Moreover, the net power output and the total thermal conductance are inversely proportional to the pinch point temperature difference, contradicting with each other. Under the specified condition, the optimal operating parameters are ascertained, with the optimal pinch point temperature difference of 5 K. - Highlights: • We establish an integrated optimization model for organic Rankine cycle. • The model combines the entransy theory with thermodynamics. • The maximal net power output corresponds to the maximal entransy loss. • The pinch point temperature difference is optimized to be 5 K
Thermodynamic properties of water solvating biomolecular surfaces
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.
Moustafa, Sabry Gad Al-Hak Mohammad
-derivative properties exceeds a millionfold for the highest density examined. In addition, the finite-size and long-range cutoff effects of the anharmonic contribution is much smaller than those due to harmonic part. Therefore, we were able to get the thermodynamic limit of thermodynamic properties by extrapolating the harmonic contribution to infinity and fix that with the anharmonic contribution from MS of small systems. Moreover, the anharmonic trajectory shows better features than the conventional one; it equilibrates almost instantaneously and data is less correlated (i.e. good statistics can be obtained with shorter trajectory). As a byproduct of the HMA, the free energy along an isochore is computed using thermodynamic integration (TI) technique of energy. Again, the HMA shows substantial improvement (50--1000 speedup) over the well-known Frenkel-Ladd integration (with Einstein crystal reference) method. Finally, to test the method against a more sophisticated model, we applied it to an embedded-atom-model (EAM) model of iron system. The results show a qualitatively similar behavior as that of LJ model. Finally, the method is applied to tackle one of the long-standing problems of Earth science; namely, the crystal structure of the Earth's inner core (IC). (Abstract shortened by UMI.).
Estimating Model Probabilities using Thermodynamic Markov Chain Monte Carlo Methods
Ye, M.; Liu, P.; Beerli, P.; Lu, D.; Hill, M. C.
2014-12-01
Markov chain Monte Carlo (MCMC) methods are widely used to evaluate model probability for quantifying model uncertainty. In a general procedure, MCMC simulations are first conducted for each individual model, and MCMC parameter samples are then used to approximate marginal likelihood of the model by calculating the geometric mean of the joint likelihood of the model and its parameters. It has been found the method of evaluating geometric mean suffers from the numerical problem of low convergence rate. A simple test case shows that even millions of MCMC samples are insufficient to yield accurate estimation of the marginal likelihood. To resolve this problem, a thermodynamic method is used to have multiple MCMC runs with different values of a heating coefficient between zero and one. When the heating coefficient is zero, the MCMC run is equivalent to a random walk MC in the prior parameter space; when the heating coefficient is one, the MCMC run is the conventional one. For a simple case with analytical form of the marginal likelihood, the thermodynamic method yields more accurate estimate than the method of using geometric mean. This is also demonstrated for a case of groundwater modeling with consideration of four alternative models postulated based on different conceptualization of a confining layer. This groundwater example shows that model probabilities estimated using the thermodynamic method are more reasonable than those obtained using the geometric method. The thermodynamic method is general, and can be used for a wide range of environmental problem for model uncertainty quantification.
International Nuclear Information System (INIS)
Urrutia, Ignacio
2015-01-01
Recently, new insights into the relation between the geometry of the vessel that confines a fluid and its thermodynamic properties were traced through the study of cluster integrals for inhomogeneous fluids. In this work, I analyze the thermodynamic properties of fluids confined in wedges or by edges, emphasizing on the question of the region to which these properties refer. In this context, the relations between the line-thermodynamic properties referred to different regions are derived as analytic functions of the dihedral angle α, for 0 < α < 2π, which enables a unified approach to both edges and wedges. As a simple application of these results, I analyze the properties of the confined gas in the low-density regime. Finally, using recent analytic results for the second cluster integral of the confined hard sphere fluid, the low density behavior of the line thermodynamic properties is analytically studied up to order two in the density for 0 < α < 2π and by adopting different reference regions
Lee, Tai-Sung; Hu, Yuan; Sherborne, Brad; Guo, Zhuyan; York, Darrin M
2017-07-11
We report the implementation of the thermodynamic integration method on the pmemd module of the AMBER 16 package on GPUs (pmemdGTI). The pmemdGTI code typically delivers over 2 orders of magnitude of speed-up relative to a single CPU core for the calculation of ligand-protein binding affinities with no statistically significant numerical differences and thus provides a powerful new tool for drug discovery applications.
Romano, M.C.; Campanari, S.; Spallina, V.; Lozza, G.
2011-01-01
This work discusses the thermodynamic analysis of integrated gasification fuel cell plants, where a simple cycle gas turbine works in a hybrid cycle with a pressurized intermediate temperature–solid oxide fuel cell (SOFC), integrated with a coal gasification and syngas cleanup island and a bottoming
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
Methods and systems for thermodynamic evaluation of battery state of health
Yazami, Rachid; McMenamin, Joseph; Reynier, Yvan; Fultz, Brent T
2014-12-02
Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical attributes of electrodes and batteries corresponding to thermodynamically stabilized electrode conditions permit determination of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and battery systems, such as energy, power density, current rate, cycle life and state of health. Also provided are systems and methods for charging a battery according to its state of health.
DEFF Research Database (Denmark)
Hostrup, Martin; Gani, Rafiqul; Kravanja, Zdravko
1999-01-01
This paper presents an integrated approach to the solution of process synthesis, design and analysis problems. Integration is achieved by combining two different techniques, synthesis based on thermodynamic insights and structural optimization together with a simulation engine and a properties pr...
convergent methods for calculating thermodynamic Green functions
Bowen, S. P.; Williams, C. D.; Mancini, J. D.
1984-01-01
A convergent method of approximating thermodynamic Green functions is outlined briefly. The method constructs a sequence of approximants which converges independently of the strength of the Hamiltonian's coupling constants. Two new concepts associated with the approximants are introduced: the resolving power of the approximation, and conditional creation (annihilation) operators. These ideas are illustrated on an exactly soluble model and a numerical example. A convergent expression for the s...
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)
Entanglement and thermodynamics after a quantum quench in integrable systems.
Alba, Vincenzo; Calabrese, Pasquale
2017-07-25
Entanglement and entropy are key concepts standing at the foundations of quantum and statistical mechanics. Recently, the study of quantum quenches revealed that these concepts are intricately intertwined. Although the unitary time evolution ensuing from a pure state maintains the system at zero entropy, local properties at long times are captured by a statistical ensemble with nonzero thermodynamic entropy, which is the entanglement accumulated during the dynamics. Therefore, understanding the entanglement evolution unveils how thermodynamics emerges in isolated systems. Alas, an exact computation of the entanglement dynamics was available so far only for noninteracting systems, whereas it was deemed unfeasible for interacting ones. Here, we show that the standard quasiparticle picture of the entanglement evolution, complemented with integrability-based knowledge of the steady state and its excitations, leads to a complete understanding of the entanglement dynamics in the space-time scaling limit. We thoroughly check our result for the paradigmatic Heisenberg chain.
Integrated stoichiometric, thermodynamic and kinetic modelling of steady state metabolism.
Fleming, R M T; Thiele, I; Provan, G; Nasheuer, H P
2010-06-07
The quantitative analysis of biochemical reactions and metabolites is at frontier of biological sciences. The recent availability of high-throughput technology data sets in biology has paved the way for new modelling approaches at various levels of complexity including the metabolome of a cell or an organism. Understanding the metabolism of a single cell and multi-cell organism will provide the knowledge for the rational design of growth conditions to produce commercially valuable reagents in biotechnology. Here, we demonstrate how equations representing steady state mass conservation, energy conservation, the second law of thermodynamics, and reversible enzyme kinetics can be formulated as a single system of linear equalities and inequalities, in addition to linear equalities on exponential variables. Even though the feasible set is non-convex, the reformulation is exact and amenable to large-scale numerical analysis, a prerequisite for computationally feasible genome scale modelling. Integrating flux, concentration and kinetic variables in a unified constraint-based formulation is aimed at increasing the quantitative predictive capacity of flux balance analysis. Incorporation of experimental and theoretical bounds on thermodynamic and kinetic variables ensures that the predicted steady state fluxes are both thermodynamically and biochemically feasible. The resulting in silico predictions are tested against fluxomic data for central metabolism in Escherichia coli and compare favourably with in silico prediction by flux balance analysis. Copyright (c) 2010 Elsevier Ltd. All rights reserved.
Experimental thermodynamics experimental thermodynamics of non-reacting fluids
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
Matsubara-Fradkin thermodynamical quantization of Podolsky electrodynamics
International Nuclear Information System (INIS)
Bonin, C. A.; Pimentel, B. M.
2011-01-01
In this work, we apply the Matsubara-Fradkin formalism and the Nakanishi's auxiliary field method to the quantization of the Podolsky electrodynamics in thermodynamic equilibrium. This approach allows us to write consistently the path integral representation for the partition function of gauge theories in a simple manner. Furthermore, we find the Dyson-Schwinger-Fradkin equations and the Ward-Fradkin-Takahashi identities for the Podolsky theory. We also write the most general form for the polarization tensor in thermodynamic equilibrium.
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
The improved form of calculation formula for the activities of the components in binary liquids and solid alloys has been derived based on the free volume theory considering excess entropy and Miedema's model for calculating the formation heat of binary alloys. A calculation method of excess thermodynamic functions for binary alloys, the formulas of integral molar excess properties and partial molar excess properties for solid ordered or disordered binary alloys have been developed. The calculated results are in good agreement with the experimental values.
Thermodynamic data development using the solubility method (Joint research)
International Nuclear Information System (INIS)
Rai, Dhanpat; Yui, Mikazu
2013-05-01
The solubility method is one of the most powerful tools to obtain reliable thermodynamic data for 1) solubility products of discrete solids and double salts, 2) complexation constants for various ligands, 3) development of data in a wide range of pH values, 4) evaluation of data for metals that form very insoluble solids (e.g. tetravalent actinides), 5) determining solubility-controlling solids in different types of wastes and 6) elevated temperatures for redox sensitive systems. This document is focused on describing various aspects of obtaining thermodynamic data using the solubility method. This manuscript deals with various aspects of conducting solubility studies, including selecting the study topic, modeling to define important variables, selecting the range of variables and experimental parameters, anticipating results, general equipment requirements, conducting experiments, and interpreting experimental data. (author)
A Systematic Identification Method for Thermodynamic Property Modelling
DEFF Research Database (Denmark)
Ana Perederic, Olivia; Cunico, Larissa; Sarup, Bent
2017-01-01
In this work, a systematic identification method for thermodynamic property modelling is proposed. The aim of the method is to improve the quality of phase equilibria prediction by group contribution based property prediction models. The method is applied to lipid systems where the Original UNIFAC...... model is used. Using the proposed method for estimating the interaction parameters using only VLE data, a better phase equilibria prediction for both VLE and SLE was obtained. The results were validated and compared with the original model performance...
International Nuclear Information System (INIS)
Shang Yanlong; Cai Qi; Chen Lisheng; Zhang Yangwei
2012-01-01
In this paper, the combined method of response surface and importance sampling was applied for calculation of parameter failure probability of the thermodynamic system. The mathematics model was present for the parameter failure of physics process in the thermodynamic system, by which the combination arithmetic model of response surface and importance sampling was established, then the performance degradation model of the components and the simulation process of parameter failure in the physics process of thermodynamic system were also present. The parameter failure probability of the purification water system in nuclear reactor was obtained by the combination method. The results show that the combination method is an effective method for the calculation of the parameter failure probability of the thermodynamic system with high dimensionality and non-linear characteristics, because of the satisfactory precision with less computing time than the direct sampling method and the drawbacks of response surface method. (authors)
Advanced thermodynamics engineering
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
International Nuclear Information System (INIS)
La, D.; Li, Y.; Dai, Y.J.; Ge, T.S.; Wang, R.Z.
2012-01-01
A novel rotary desiccant cooling cycle is proposed and studied using thermodynamic analysis method. The proposed cycle integrates the technologies of isothermal dehumidification and regenerative evaporative cooling, which are beneficial for irreversibility reduction. Thermodynamic investigation on the basic rotary desiccant cooling cycle shows that the exergy efficiency of the basic cycle is only 8.6%. The processes of desiccant dehumidification and evaporative cooling, which are essentially the basis for rotary desiccant cooling, affect the exergy performance of the cycle greatly and account for about one third of the total exergy destruction. The proposed cycle has potential to improve rotary desiccant cooling technology. It is advantageous in terms of both heat source utilization rate and space cooling capacity. The exergy efficiency of the new cycle is enhanced significantly to 29.1%, which is about three times that of the ventilation cycle, and 60% higher than that of the two-stage rotary desiccant cooling cycle. Furthermore, the regeneration temperature is reduced from 80 °C to about 60 °C. The corresponding specific exergy of the supply air is increased by nearly 30% when compared with the conventional cycles. -- Highlights: ► A novel rotary desiccant cooling cycle is developed using thermodynamic analysis method. ► Isothermal dehumidification and regenerative evaporative cooling have been integrated. ► The cycle is advantageous in terms of both heat source utilization rate and space cooling capacity. ► Cascaded energy utilization is beneficial for cycle performance improvement. ► Upper limits, which will be helpful to practical design and optimization, are obtained.
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.
Continual integration method in the polaron model
International Nuclear Information System (INIS)
Kochetov, E.A.; Kuleshov, S.P.; Smondyrev, M.A.
1981-01-01
The article is devoted to the investigation of a polaron system on the base of a variational approach formulated on the language of continuum integration. The variational method generalizing the Feynman one for the case of the system pulse different from zero has been formulated. The polaron state has been investigated at zero temperature. A problem of the bound state of two polarons exchanging quanta of a scalar field as well as a problem of polaron scattering with an external field in the Born approximation have been considered. Thermodynamics of the polaron system has been investigated, namely, high-temperature expansions for mean energy and effective polaron mass have been studied [ru
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
An integrated open framework for thermodynamics of reactions that combines accuracy and coverage.
Noor, Elad; Bar-Even, Arren; Flamholz, Avi; Lubling, Yaniv; Davidi, Dan; Milo, Ron
2012-08-01
The laws of thermodynamics describe a direct, quantitative relationship between metabolite concentrations and reaction directionality. Despite great efforts, thermodynamic data suffer from limited coverage, scattered accessibility and non-standard annotations. We present a framework for unifying thermodynamic data from multiple sources and demonstrate two new techniques for extrapolating the Gibbs energies of unmeasured reactions and conditions. Both methods account for changes in cellular conditions (pH, ionic strength, etc.) by using linear regression over the ΔG(○) of pseudoisomers and reactions. The Pseudoisomeric Reactant Contribution method systematically infers compound formation energies using measured K' and pK(a) data. The Pseudoisomeric Group Contribution method extends the group contribution method and achieves a high coverage of unmeasured reactions. We define a continuous index that predicts the reversibility of a reaction under a given physiological concentration range. In the characteristic physiological range 3μM-3mM, we find that roughly half of the reactions in Escherichia coli's metabolism are reversible. These new tools can increase the accuracy of thermodynamic-based models, especially in non-standard pH and ionic strengths. The reversibility index can help modelers decide which reactions are reversible in physiological conditions. Freely available on the web at: http://equilibrator.weizmann.ac.il. Website implemented in Python, MySQL, Apache and Django, with all major browsers supported. The framework is open-source (code.google.com/p/milo-lab), implemented in pure Python and tested mainly on Linux. ron.milo@weizmann.ac.il Supplementary data are available at Bioinformatics online.
An integrated open framework for thermodynamics of reactions that combines accuracy and coverage
Noor, Elad; Bar-Even, Arren; Flamholz, Avi; Lubling, Yaniv; Davidi, Dan; Milo, Ron
2012-01-01
Motivation: The laws of thermodynamics describe a direct, quantitative relationship between metabolite concentrations and reaction directionality. Despite great efforts, thermodynamic data suffer from limited coverage, scattered accessibility and non-standard annotations. We present a framework for unifying thermodynamic data from multiple sources and demonstrate two new techniques for extrapolating the Gibbs energies of unmeasured reactions and conditions. Results: Both methods account for changes in cellular conditions (pH, ionic strength, etc.) by using linear regression over the ΔG○ of pseudoisomers and reactions. The Pseudoisomeric Reactant Contribution method systematically infers compound formation energies using measured K′ and pKa data. The Pseudoisomeric Group Contribution method extends the group contribution method and achieves a high coverage of unmeasured reactions. We define a continuous index that predicts the reversibility of a reaction under a given physiological concentration range. In the characteristic physiological range 3μM–3mM, we find that roughly half of the reactions in Escherichia coli's metabolism are reversible. These new tools can increase the accuracy of thermodynamic-based models, especially in non-standard pH and ionic strengths. The reversibility index can help modelers decide which reactions are reversible in physiological conditions. Availability: Freely available on the web at: http://equilibrator.weizmann.ac.il. Website implemented in Python, MySQL, Apache and Django, with all major browsers supported. The framework is open-source (code.google.com/p/milo-lab), implemented in pure Python and tested mainly on Linux. Contact: ron.milo@weizmann.ac.il Supplementary Information: Supplementary data are available at Bioinformatics online. PMID:22645166
International Nuclear Information System (INIS)
Lu, Pengyu; Gao, Qing; Wang, Yan
2016-01-01
Highlights: • A 1D/3D collaborative computing simulation method for vehicle thermal management. • Analyzing the influence of the thermodynamic systems and the engine compartment geometry on the vehicle performance. • Providing the basis for the matching energy consumptions of thermodynamic systems in the underhood. - Abstract: The vehicle integrated thermal management containing the engine cooling circuit, the air conditioning circuit, the turbocharged inter-cooled circuit, the engine lubrication circuit etc. is the important means of enhancing power performance, promoting economy, saving energy and reducing emission. In this study, a 1D/3D collaborative simulation method is proposed with the engine cooling circuit and air conditioning circuit being the research object. The mathematical characterizations of the multiple thermodynamic systems are achieved by 1D calculation and the underhood structure is described by 3D simulation. Through analyzing the engine compartment integrated heat transfer process, the model of the integrated thermal management system is formed after coupling the cooling circuit and air conditioning circuit. This collaborative simulation method establishes structured correlation of engine-cooling and air conditioning thermal dissipation in the engine compartment, comprehensively analyzing the engine working process and air condition operational process in order to research the interaction effect of them. In the calculation examples, to achieve the integrated optimization of multiple thermal systems design and performance prediction, by describing the influence of system thermomechanical parameters and operating duty to underhood heat transfer process, performance evaluation of the engine cooling circuit and the air conditioning circuit are realized.
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
Thermodynamics and statistical mechanics an integrated approach
Hardy, Robert J
2014-01-01
This textbook brings together the fundamentals of the macroscopic and microscopic aspects of thermal physics by presenting thermodynamics and statistical mechanics as complementary theories based on small numbers of postulates. The book is designed to give the instructor flexibility in structuring courses for advanced undergraduates and/or beginning graduate students and is written on the principle that a good text should also be a good reference. The presentation of thermodynamics follows the logic of Clausius and Kelvin while relating the concepts involved to familiar phenomena and the mod
Thermodynamic assessment of integrated biogas-based micro-power generation system
International Nuclear Information System (INIS)
Hosseini, Seyed Ehsan; Barzegaravval, Hasan; Wahid, Mazlan Abdul; Ganjehkaviri, Abdolsaeid; Sies, Mohsin Mohd
2016-01-01
Highlights: • A thermodynamic modelling of an integrated biogas-based micro-power generation system is reported. • The impact of design parameters on the thermodynamic performance of the system is evaluated. • High turbine inlet temperatures lead the system to the higher energy and exergy efficiency and higher power generation. • Enhancement of GT isentropic efficiency incurs negative effects on the performance of air preheater and heat exchanger. • The rate of power generation increases by the enhancement of steam turbine pressure in ORC. - Abstract: In this paper, a thermodynamic modelling of an integrated biogas (60%CH_4 + 40%CO_2) micro-power generation system for electricity generation is reported. This system involves a gas turbine cycle and organic Rankine cycle (ORC) where the wasted heat of gas turbine cycle is recovered by closed ORC. The net output power of the micro-power generation system is fixed at 1.4 MW includes 1 MW power generated by GT and 0.4 MW by ORC. Energy and exergy assessments and related parametric studies are carried out, and parameters that influence on energy and exergy efficiency are evaluated. The performance of the system with respect to variation of design parameters such as combustion air inlet temperature, turbine inlet temperature, compressor pressure ratio, gas turbine isentropic efficiency and compressor isentropic efficiency (from the top cycle) and steam turbine inlet pressure, and condenser pressure (from bottoming cycle) is evaluated. The results reveal that by the increase of gas turbine isentropic efficiency, the outlet temperature of gas turbine decreases which incurs negative impacts on the performance of air preheater and heat exchanger, however the energy and exergy efficiency increases in the whole system. By the increase of air compressor pressure ratio, the energy and exergy of the combined cycle decreases. The exergy efficiency of ORC alters by the variation of gas turbine parameters which can be
Molecular thermodynamics of nonideal fluids
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
Violation of the First Law of Thermodynamics in f(R,T) Gravity
International Nuclear Information System (INIS)
Jamil, Mubasher; Momeni, D.; Myrzakulov, Ratbay
2012-01-01
We derive the first law of thermodynamics using the method proposed by Wald. Treating the entropy as Noether charge and comparing with the usual first law of thermodynamics, we obtain explicitly the expression of entropy which contains infinitely many non-local terms (i.e. the integral terms). We have proved, in general, that the first law of black hole thermodynamics is violated for f(R,T) gravity. However, there might exist some special cases in which the first law for f(R,T) gravity is recovered
Mavris, Dimitri; Roth, Bryce; McDonald, Rob
2002-01-01
The objective of this report is to provide a tool to facilitate the application of thermodynamic work potential methods to aircraft and engine analysis. This starts with a discussion of the theoretical background underlying these methods, which is then used to derive various equations useful for thermodynamic analysis of aircraft engines. The work potential analysis method is implemented in the form of a set of working charts and tables that can be used to graphically evaluate work potential stored in high-enthalpy gas. The range of validity for these tables is 300 to 36,000 R, pressures between between 0.01 atm and 100 atm, and fuel-air ratios from zero to stoichiometric. The derivations and charts assume mixtures of Jet-A and air as the working fluid. The thermodynamic properties presented in these charts were calculated based upon standard thermodynamic curve fits.
High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME
Otis, Richard A.; Liu, Zi-Kui
2017-05-01
One foundational component of the integrated computational materials engineering (ICME) and Materials Genome Initiative is the computational thermodynamics based on the calculation of phase diagrams (CALPHAD) method. The CALPHAD method pioneered by Kaufman has enabled the development of thermodynamic, atomic mobility, and molar volume databases of individual phases in the full space of temperature, composition, and sometimes pressure for technologically important multicomponent engineering materials, along with sophisticated computational tools for using the databases. In this article, our recent efforts will be presented in terms of developing new computational tools for high-throughput modeling and uncertainty quantification based on high-throughput, first-principles calculations and the CALPHAD method along with their potential propagations to downstream ICME modeling and simulations.
New application of the Knudsen method for a direct determination of thermodynamic activities
International Nuclear Information System (INIS)
Peltner, H.E.; Herzig, C.
1978-01-01
A new variation of the Knudsen effusion method is presented, which allows the direct and sensitive determination of thermodynamic activities in a binary or multi-component solid or liquid solution. Radioisotopes were used for measuring the vapor pressure ratio. In the system Ag-Au the thermodynamic activities of both components were determined using 105 Ag, sup(110m)Ag, 195 Au, and 198 Au. (author)
Evaluation of the thermodynamics of a four level system using canonical density matrix method
Directory of Open Access Journals (Sweden)
Awoga Oladunjoye A.
2013-02-01
Full Text Available We consider a four-level system with two subsystems coupled by weak interaction. The system is in thermal equilibrium. The thermodynamics of the system, namely internal energy, free energy, entropy and heat capacity, are evaluated using the canonical density matrix by two methods. First by Kronecker product method and later by treating the subsystems separately and then adding the evaluated thermodynamic properties of each subsystem. It is discovered that both methods yield the same result, the results obey the laws of thermodynamics and are the same as earlier obtained results. The results also show that each level of the subsystems introduces a new degree of freedom and increases the entropy of the entire system. We also found that the four-level system predicts a linear relationship between heat capacity and temperature at very low temperatures just as in metals. Our numerical results show the same trend.
Determining Membrane Protein-Lipid Binding Thermodynamics Using Native Mass Spectrometry.
Cong, Xiao; Liu, Yang; Liu, Wen; Liang, Xiaowen; Russell, David H; Laganowsky, Arthur
2016-04-06
Membrane proteins are embedded in the biological membrane where the chemically diverse lipid environment can modulate their structure and function. However, the thermodynamics governing the molecular recognition and interaction of lipids with membrane proteins is poorly understood. Here, we report a method using native mass spectrometry (MS), to determine thermodynamics of individual ligand binding events to proteins. Unlike conventional methods, native MS can resolve individual ligand binding events and, coupled with an apparatus to control the temperature, determine binding thermodynamic parameters, such as for protein-lipid interactions. We validated our approach using three soluble protein-ligand systems (maltose binding protein, lysozyme, and nitrogen regulatory protein) and obtained similar results to those using isothermal titration calorimetry and surface plasmon resonance. We also determined for the first time the thermodynamics of individual lipid binding to the ammonia channel (AmtB), an integral membrane protein from Escherichia coli. Remarkably, we observed distinct thermodynamic signatures for the binding of different lipids and entropy-enthalpy compensation for binding lipids of variable chain length. Additionally, using a mutant form of AmtB that abolishes a specific phosphatidylglycerol (PG) binding site, we observed distinct changes in the thermodynamic signatures for binding PG, implying these signatures can identify key residues involved in specific lipid binding and potentially differentiate between specific lipid binding sites.
International Nuclear Information System (INIS)
Soldatova, Je.D.; Snegyir'ov, M.G.
2001-01-01
The thermodynamical method for studing a critical state is illustrated by the example of critical behavior of metallic cerium in the frameworks of the improved Rainford-Edwards model. Thermodynamical stability of the model is investigated, and behavior of the whole complex of thermodynamical characteristics of the system is analyzed. It is concluded that the model has the first type of critical behaviour
International Nuclear Information System (INIS)
Chen, Qun; Xu, Yun-Chao; Hao, Jun-Hong
2014-01-01
Highlights: • An optimization method for practical thermodynamic cycle is developed. • The entransy-based heat transfer analysis and thermodynamic analysis are combined. • Theoretical relation between system requirements and design parameters is derived. • The optimization problem can be converted into conditional extremum problem. • The proposed method provides several useful optimization criteria. - Abstract: A thermodynamic cycle usually consists of heat transfer processes in heat exchangers and heat-work conversion processes in compressors, expanders and/or turbines. This paper presents a new optimization method for effective improvement of thermodynamic cycle performance with the combination of entransy theory and thermodynamics. The heat transfer processes in a gas refrigeration cycle are analyzed by entransy theory and the heat-work conversion processes are analyzed by thermodynamics. The combination of these two analysis yields a mathematical relation directly connecting system requirements, e.g. cooling capacity rate and power consumption rate, with design parameters, e.g. heat transfer area of each heat exchanger and heat capacity rate of each working fluid, without introducing any intermediate variable. Based on this relation together with the conditional extremum method, we theoretically derive an optimization equation group. Simultaneously solving this equation group offers the optimal structural and operating parameters for every single gas refrigeration cycle and furthermore provides several useful optimization criteria for all the cycles. Finally, a practical gas refrigeration cycle is taken as an example to show the application and validity of the newly proposed optimization method
Askerov, Bahram M
2010-01-01
This book deals with theoretical thermodynamics and the statistical physics of electron and particle gases. While treating the laws of thermodynamics from both classical and quantum theoretical viewpoints, it posits that the basis of the statistical theory of macroscopic properties of a system is the microcanonical distribution of isolated systems, from which all canonical distributions stem. To calculate the free energy, the Gibbs method is applied to ideal and non-ideal gases, and also to a crystalline solid. Considerable attention is paid to the Fermi-Dirac and Bose-Einstein quantum statistics and its application to different quantum gases, and electron gas in both metals and semiconductors is considered in a nonequilibrium state. A separate chapter treats the statistical theory of thermodynamic properties of an electron gas in a quantizing magnetic field.
International Nuclear Information System (INIS)
Skorek-Osikowska, Anna; Bartela, Łukasz; Kotowicz, Janusz
2015-01-01
Highlights: • Mathematical model of an integrated oxy-combustion power plant. • Comparison of a hybrid membrane–cryogenic oxygen generation plant with a cryogenic plant. • Thermodynamic analysis of the modeled cases of the plant. • Comparative economic analysis of the power plant with cryogenic and hybrid ASU. • Comparative risk analysis using a Monte Carlo method and sensitivity analysis. - Abstract: This paper presents a comparison of two types of oxy-combustion power plant that differ from each other in terms of the method of oxygen separation. For the purpose of the analysis, detailed thermodynamic models of oxy-fuel power plants with gross power of approximately 460 MW were built. In the first variant (Case 1), the plant is integrated with a cryogenic air separation unit (ASU). In the second variant (Case 2), the plant is integrated with a hybrid membrane–cryogenic installation. The models were built and optimized using the GateCycle, Aspen Plus and Aspen Custom Modeller software packages and with the use of our own computational codes. The results of the thermodynamic evaluation of the systems, which primarily uses indicators such as the auxiliary power and efficiencies of the whole system and of the individual components that constitute the unit, are presented. Better plant performance is observed for Case 2, which has a net efficiency of electricity generation that is 1.1 percentage points greater than that of Case 1. For the selected structure of the system, an economic analysis of the solutions was made. This analysis accounts for different scenarios of the functioning of the Emission Trading Scheme and includes detailed estimates of the investment costs in both cases. As an indicator of profitability, the break-even price of electricity was used primarily. The results of the analysis for the assumptions made are presented in this paper. A system with a hybrid air separation unit has slightly better economic performance. The break-even price
Hau, Jean Christophe; Fontana, Patrizia; Zimmermann, Catherine; De Pover, Alain; Erdmann, Dirk; Chène, Patrick
2011-06-01
The development of new drugs with better pharmacological and safety properties mandates the optimization of several parameters. Today, potency is often used as the sole biochemical parameter to identify and select new molecules. Surprisingly, thermodynamics, which is at the core of any interaction, is rarely used in drug discovery, even though it has been suggested that the selection of scaffolds according to thermodynamic criteria may be a valuable strategy. This poor integration of thermodynamics in drug discovery might be due to difficulties in implementing calorimetry experiments despite recent technological progress in this area. In this report, the authors show that fluorescence-based thermal shift assays could be used as prescreening methods to identify compounds with different thermodynamic profiles. This approach allows a reduction in the number of compounds to be tested in calorimetry experiments, thus favoring greater integration of thermodynamics in drug discovery.
EquilTheTA: Thermodynamic and transport properties of complex equilibrium plasmas
International Nuclear Information System (INIS)
Colonna, G.; D'Angola, A.
2012-01-01
EquilTheTA (EQUILibrium for plasma THErmodynamics and Transport Applications) is a web-based software which calculates chemical equilibrium product concentrations from any set of reactants and determines thermodynamic and transport properties for the product mixture in wide temperature and pressure ranges. The program calculates chemical equilibrium by using a hierarchical approach, thermodynamic properties and transport coefficients starting from recent and accurate databases of atomic and molecular energy levels and collision integrals. In the calculations, Debye length and cut-off are consistently updated and virial corrections (up to third order) can be considered. Transport coefficients are calculated by using high order approximations of the Chapman-Enskog method.
DEFF Research Database (Denmark)
Meier, Robert J.; Gundersen Deslauriers, Maria; Woodley, John
2015-01-01
A simple, easy-to-use, and fast approach method is proposed and validated that can predict whether a transaminase reaction is thermodynamically unfavourable. This allowed us to de-select, in the present case, at least 50% of the reactions because they were thermodynamically unfavourable as confir...
The evaluation of some thermodynamic parameters by RIA method
International Nuclear Information System (INIS)
Dorobantu, I. I.; Cucu Delia-Irina
2001-01-01
The present paper evaluates some of thermodynamic parameters by using RIA (radioimmunoassay) method. The RIA systems studied were: 1) antiprogesterone antibody-progesterone- 3 H; 2) antiprogesterone antibody-progesterone- 125 I. The antigen (progesterone) was labelled with 3 H, in the first case, and 125 I in the second one (progesterone- 125 I was progesterone-6-S-CH 2 -CO-histamine- 125 I). RIA reactions were developed at two temperatures: 277 K and 296 K. Samples of antiprogesterone antibodies and labelled progesterone were incubated with different amounts of unlabeled progesterone. The immune complex was precipitated after reaching the chemical equilibrium and its radioactivity measured at γ-counter. By the radioactive measurements, the affinity constants (K S ) were estimated. The values of the affinity constants were used to estimate the thermodynamic parameters of the systems, such as: enthalpy (ΔH), Gibbs energy (ΔG) and entropy (ΔS). (authors)
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
DEFF Research Database (Denmark)
Rokni, Masoud
2013-01-01
Thermodynamic and thermoeconomic investigation of a small scale Integrated Gasification Solid Oxide Fuel Cell (SOFC) and Stirling engine for combined heat and power (CHP) with a net electric capacity of 120kW have been performed. Woodchips are used as gasification feedstock to produce syngas which......-product and the cost of hot water was found to be 0.0214$/kWh. When compared to other renewable systems at similar scale, it shows that if both SOFC and Stirling engine technology emerges enter commercialization phase, then they can deliver electricity at a cost rate which is competitive with corresponding renewable...
On Thermodynamics Problems in the Single-Phase-Lagging Heat Conduction Model
Directory of Open Access Journals (Sweden)
Shu-Nan Li
2016-11-01
Full Text Available Thermodynamics problems for the single-phase-lagging (SPL model have not been much studied. In this paper, the violation of the second law of thermodynamics by the SPL model is studied from two perspectives, which are the negative entropy production rate and breaking equilibrium spontaneously. The methods for the SPL model to avoid the negative entropy production rate are proposed, which are extended irreversible thermodynamics and the thermal relaxation time. Modifying the entropy production rate positive or zero is not enough to avoid the violation of the second law of thermodynamics for the SPL model, because the SPL model could cause breaking equilibrium spontaneously in some special circumstances. As comparison, it is shown that Fourier’s law and the CV model cannot break equilibrium spontaneously by analyzing mathematical energy integral.
International Nuclear Information System (INIS)
Wang, Jiangjiang; Lu, Yanchao; Yang, Ying; Mao, Tianzhi
2016-01-01
This study aims to present a thermodynamic performance analysis and to optimize the configurations of a hybrid combined cooling, heating and power (CCHP) system incorporating solar energy and natural gas. A basic natural gas CCHP system containing a power generation unit, a heat recovery system, an absorption cooling system and a storage tank is integrated with solar photovoltaic (PV) panels and/or a heat collector. Based on thermodynamic modeling, the thermodynamic performance, including energy and exergy efficiencies, under variable work conditions, such as electric load factor, solar irradiance and installation ratio, of the solar PV panels and heat collector is investigated and analyzed. The results of the energy supply side analysis indicate that the integration of solar PV into the CCHP system more efficiently improves the exergy efficiency, whereas the integration of a solar heat collector improves the energy efficiency. To match the building loads, the optimization method combined with the operation strategy is employed to optimize the system configurations to maximize the integrated benefits of energy and economic costs. The optimization results of demand–supply matching demonstrate that the integration of a solar heat collector achieves a better integrated performance than the solar PV integration in the specific case study. - Highlights: • Design a CCHP system integrated with solar PV and heat collector. • Present the energy and exergy analyses under variable work conditions. • Propose an optimization method of CCHP system for demand-supply matching.
International Nuclear Information System (INIS)
Toghyani, Somayeh; Baniasadi, Ehsan; Afshari, Ebrahim
2016-01-01
Highlights: • The performance of an integrated nano-fluid based solar Rankine cycle is studied. • The effect of solar intensity, ambient temperature, and volume fraction is evaluated. • The concept of Finite Time Thermodynamics is applied. • It is shown that CuO/oil nano-fluid has the best performance from exergy perspective. - Abstract: In this paper, the performance of an integrated Rankine power cycle with parabolic trough solar system and a thermal storage system is simulated based on four different nano-fluids in the solar collector system, namely CuO, SiO_2, TiO_2 and Al_2O_3. The effects of solar intensity, dead state temperature, and volume fraction of different nano-particles on the performance of the integrated cycle are studied using second law of thermodynamics. Also, the genetic algorithm is applied to optimize the net output power of the solar Rankine cycle. The solar thermal energy is stored in a two-tank system to improve the overall performance of the system when sunlight is not available. The concept of Finite Time Thermodynamics is applied for analyzing the performance of the solar collector and thermal energy storage system. This study reveals that by increasing the volume fraction of nano-particles, the exergy efficiency of the system increases. At higher dead state temperatures, the overall exergy efficiency is increased, and higher solar irradiation leads to considerable increase of the output power of the system. It is shown that among the selected nano-fluids, CuO/oil has the best performance from exergy perspective.
International Nuclear Information System (INIS)
Li Min; Lai, Alvin C.K.
2013-01-01
Highlights: ► A second-law-based analysis is performed for single U-tube ground heat exchangers. ► Two expressions for the optimal length and flow velocity are developed for GHEs. ► Empirical velocities of GHEs are large compared to thermodynamic optimum values. - Abstract: This paper investigates thermodynamic performance of borehole ground heat exchangers with a single U-tube by the entropy generation minimization method which requires information of heat transfer and fluid mechanics, in addition to thermodynamics analysis. This study first derives an expression for dimensionless entropy generation number, a function that consists of five dimensionless variables, including Reynolds number, dimensionless borehole length, scale factor of pressures, and two duty parameters of ground heat exchangers. The derivation combines a heat transfer model and a hydraulics model for borehole ground heat exchangers with the first law and the second law of thermodynamics. Next, the entropy generation number is minimized to produce two analytical expressions for the optimal length and the optimal flow velocity of ground heat exchangers. Then, this paper discusses and analyzes implications and applications of these optimization formulas with two case studies. An important finding from the case studies is that widely used empirical velocities of circulating fluid are too large to operate ground-coupled heat pump systems in a thermodynamic optimization way. This paper demonstrates that thermodynamic optimal parameters of ground heat exchangers can probably be determined by using the entropy generation minimization method.
Development of a Stirling System Dynamic Model with Enhanced Thermodynamics
Regan, Timothy F.; Lewandowski, Edward J.
2005-02-01
The Stirling Convertor System Dynamic Model developed at NASA Glenn Research Center is a software model developed from first principles that includes the mechanical and mounting dynamics, the thermodynamics, the linear alternator, and the controller of a free-piston Stirling power convertor, along with the end user load. As such it represents the first detailed modeling tool for fully integrated Stirling convertor-based power systems. The thermodynamics of the model were originally a form of the isothermal Stirling cycle. In some situations it may be desirable to improve the accuracy of the Stirling cycle portion of the model. An option under consideration is to enhance the SDM thermodynamics by coupling the model with Gedeon Associates' Sage simulation code. The result will be a model that gives a more accurate prediction of the performance and dynamics of the free-piston Stirling convertor. A method of integrating the Sage simulation code with the System Dynamic Model is described. Results of SDM and Sage simulation are compared to test data. Model parameter estimation and model validation are discussed.
International Nuclear Information System (INIS)
Ghosh, G.; Olson, G.B.
2007-01-01
An optimal integration of modern computational tools and efficient experimentation is presented for the accelerated design of Nb-based superalloys. Integrated within a systems engineering framework, we have used ab initio methods along with alloy theory tools to predict phase stability of solid solutions and intermetallics to accelerate assessment of thermodynamic and kinetic databases enabling comprehensive predictive design of multicomponent multiphase microstructures as dynamic systems. Such an approach is also applicable for the accelerated design and development of other high performance materials. Based on established principles underlying Ni-based superalloys, the central microstructural concept is a precipitation strengthened system in which coherent cubic aluminide phase(s) provide both creep strengthening and a source of Al for Al 2 O 3 passivation enabled by a Nb-based alloy matrix with required ductile-to-brittle transition temperature, atomic transport kinetics and oxygen solubility behaviors. Ultrasoft and PAW pseudopotentials, as implemented in VASP, are used to calculate total energy, density of states and bonding charge densities of aluminides with B2 and L2 1 structures relevant to this research. Characterization of prototype alloys by transmission and analytical electron microscopy demonstrates the precipitation of B2 or L2 1 aluminide in a (Nb) matrix. Employing Thermo-Calc and DICTRA software systems, thermodynamic and kinetic databases are developed for substitutional alloying elements and interstitial oxygen to enhance the diffusivity ratio of Al to O for promotion of Al 2 O 3 passivation. However, the oxidation study of a Nb-Hf-Al alloy, with enhanced solubility of Al in (Nb) than in binary Nb-Al alloys, at 1300 deg. C shows the presence of a mixed oxide layer of NbAlO 4 and HfO 2 exhibiting parabolic growth
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.
Electrochemical thermodynamic measurement system
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.
International Nuclear Information System (INIS)
Wang, Jiangjiang; Wu, Jing; Xu, Zilong; Li, Meng
2017-01-01
Highlights: • Propose a fuel cell trigeneration system integrated with solar-assisted methanol reforming. • Optimize the reaction parameters of methanol steam reforming. • Present the energy and exergy analysis under design and off-design work conditions. • Analyze the contributions of solar energy to the trigeneration system. - Abstract: A solar-assisted trigeneration system for producing electricity, cooling, and heating simultaneously is an alternative scheme to improve energy efficiency and boost renewable energy. This paper proposes a phosphoric acid fuel cell trigeneration system integrated with methanol and steam reforming assisted by solar thermal energy. The trigeneration system consists of a solar heat collection subsystem, methanol steam reforming subsystem, fuel cell power generation subsystem, and recovered heat utilization subsystem. Their respective thermodynamic models are constructed to simulate the system input/output characteristics, and energy and exergy efficiencies are employed to evaluate the system thermodynamic performances. The contribution of solar energy to the system is analyzed using solar energy/exergy share. Through the simulation and analysis of methanol and steam reforming reactions, the optimal reaction pressure, temperature, and methanol to water ratio are obtained to improve the flow rate and content of produced hydrogen. The thermodynamic simulations of the trigeneration system show that the system energy efficiencies at the summer and winter design work conditions are 73.7% and 51.7%, while its exergy efficiencies are 18.8% and 26.1%, respectively. When the solar radiation intensity is different from the design work condition, the total energy and exergy efficiencies in winter decrease approximately by 4.7% and 2.2%, respectively, due to the decrease in solar heat collection efficiency. This proposed novel trigeneration system complemented by solar heat energy and methanol chemical energy is favorable for improving the
International Nuclear Information System (INIS)
Cakici, Duygu Melek; Erdogan, Anil; Colpan, Can Ozgur
2017-01-01
In this study, the thermodynamic performance of an integrated geothermal powered supercritical regenerative organic Rankine cycle (ORC) and parabolic trough solar collectors (PTSC) is assessed. A thermal model based on the principles of thermodynamics (mass, energy, and exergy balances) and heat transfer is first developed for the components of this integrated system. This model gives the performance assessment parameters of the system such as the electrical and exergetic efficiencies, total exergy destruction and loss, productivity lack, fuel depletion ratio, and improvement potential rate. To validate this model, the data of an existing geothermal power plant based on a supercritical ORC and literature data for the PTSC are used. After validation, parametric studies are conducted to assess the effect of some of the important design and operating parameters on the performance of the system. As a result of these studies, it is found that the integration of ORC and PTSC systems increases the net power output but decreases the electrical and exergetic efficiencies of the integrated system. It is also shown that R134a is the most suitable working fluid type for this system; and the PTSCs and air cooled condenser are the main sources of the exergy destructions. - Highlights: • A geothermal power plant integrated with PTSC is investigated. • Different approaches for defining the exergetic efficiency are used. • The PTSCs and ACC are the main sources of the exergy destructions. • R134a gives the highest performance for any number of collectors studied.
Directory of Open Access Journals (Sweden)
Hammou Amine Bouziane
2013-03-01
Full Text Available We study the thermodynamic and structural properties of a flexible homopolymer chain using both multi canonical Monte Carlo method and Wang-Landau method. In this work, we focus on the coil-globule transition. Starting from a completely random chain, we have obtained a globule for different sizes of the chain. The implementation of these advanced Monte Carlo methods allowed us to obtain a flat histogram in energy space and calculate various thermodynamic quantities such as the density of states, the free energy and the specific heat. Structural quantities such as the radius of gyration where also calculated.
Huang, Jinfeng; Zhu, Yali; Sun, Bin; Yao, Yuan; Liu, Junjun
2016-03-01
The protonation state of the Asp dyad is important as it can reveal enzymatic mechanisms, and the information this provides can be used in the development of drugs for proteins such as memapsin 2 (BACE-1), HIV-1 protease, and rennin. Conventional molecular dynamics (MD) simulations have been successfully used to determine the preferred protonation state of the Asp dyad. In the present work, we demonstrate that the results obtained from conventional MD simulations can be greatly influenced by the particular force field applied or the values used for control parameters. In principle, free-energy changes between possible protonation states can be used to determine the protonation state. We show that protonation state prediction by the thermodynamic integration (TI) method is insensitive to force field version or to the cutoff for calculating nonbonded interactions (a control parameter). In the present study, the protonation state of the Asp dyad predicted by TI calculations was the same regardless of the force field and cutoff value applied. Contrary to the intuition that conventional MD is more efficient, our results clearly show that the TI method is actually more efficient and more reliable for determining the protonation state of the Asp dyad.
International Nuclear Information System (INIS)
Reva, T.D.; Semenov, A.M.
1984-01-01
Statistically significant estimations of the second, third and fourth group integrals of sodium and potassium vapors were obtained in the framework of the initial atom method on the basis of semiempirical equation of state derived by the authors. Possibility is duscussed of estimating dimer, trimer and tetramer concentrations from these data with account of unideality of vapors. High rate of convergence of density and pressure group expansion is demonstrated. Virial coefficients were calculated. It is shown that virial expansions of thermodynamic functions diverge at elevated densities of the gases under study. The estimations of senior virial coefficients of sodium and potassium vapors available in literature were proved to be faulty
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)
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.
International Nuclear Information System (INIS)
Zhang, De-Long; Zhang, Qun; Zhang, Pei; Kang, Jian; Wong, Wing-Han; Yu, Dao-Yin
2016-01-01
Graphical abstract: Diffusion growth of Ga"3"+-doped LiTaO_3(LT) thin film was studied thermodynamically. Some Ga"3"+-doped LT thin films were grown on LT surface by in-diffusion of homogeneously coated Ga_2O_3 film at the temperature range of (1273 to 1473) K. The Ga"3"+ profile in the grown thin film was analyzed by secondary ion mass spectrometry. Form the measured Ga"3"+ profiles, some thermodynamic parameters were obtained. These include diffusivity, diffusion constant, chemical activation energy, solubility, solubility constant and enthalpy of solution. These parameters are crucial to design and growth of a Ga"3"+-doped LT thin film with desired Ga"3"+ profile for integrated optics application. A thermodynamic model is suggested for the growth and verified experimentally. - Highlights: • Diffusion growth of Ga"3"+-doped LiTaO_3 thin film were studied thermodynamically. • Diffusion constant is 1.41 · 10"−"6 m"2/s and activation energy is 237.2 kJ/mol. • Solubility constant is 22.9 · 10"2"6 ions/m"3 and enthalpy of solution is 28.9 kJ/mol. • Ga"3"+ dopant has small effect on LiTaO_3 refractive index. • Ga"3"+ growth can be described by a Fick-type equation with a constant diffusivity. - Abstract: A thermodynamic study was performed on diffusion growth of Ga"3"+-doped LiTaO_3(LT) thin film for integrated optics. Some Ga"3"+-doped LT thin films were grown on LT surface by in-diffusion of homogeneously coated Ga_2O_3 film at the temperature range of (1273 to 1473) K. After growth, the refractive indices at Ga"3"+-doped and un-doped surface parts were measured by prism coupling technique and Li composition there was evaluated from the measured refractive indices. The results show that Ga"3"+ dopant has small effect on the LT index. Li_2O out-diffusion is not measurable. The Ga"3"+ profile in the grown thin film was analysed by secondary ion mass spectrometry. It is found that the grown Ga"3"+ ions follow a complementary error function profile. A
Thermodynamically consistent Bayesian analysis of closed biochemical reaction systems
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Goutsias John
2010-11-01
Full Text Available Abstract Background Estimating the rate constants of a biochemical reaction system with known stoichiometry from noisy time series measurements of molecular concentrations is an important step for building predictive models of cellular function. Inference techniques currently available in the literature may produce rate constant values that defy necessary constraints imposed by the fundamental laws of thermodynamics. As a result, these techniques may lead to biochemical reaction systems whose concentration dynamics could not possibly occur in nature. Therefore, development of a thermodynamically consistent approach for estimating the rate constants of a biochemical reaction system is highly desirable. Results We introduce a Bayesian analysis approach for computing thermodynamically consistent estimates of the rate constants of a closed biochemical reaction system with known stoichiometry given experimental data. Our method employs an appropriately designed prior probability density function that effectively integrates fundamental biophysical and thermodynamic knowledge into the inference problem. Moreover, it takes into account experimental strategies for collecting informative observations of molecular concentrations through perturbations. The proposed method employs a maximization-expectation-maximization algorithm that provides thermodynamically feasible estimates of the rate constant values and computes appropriate measures of estimation accuracy. We demonstrate various aspects of the proposed method on synthetic data obtained by simulating a subset of a well-known model of the EGF/ERK signaling pathway, and examine its robustness under conditions that violate key assumptions. Software, coded in MATLAB®, which implements all Bayesian analysis techniques discussed in this paper, is available free of charge at http://www.cis.jhu.edu/~goutsias/CSS%20lab/software.html. Conclusions Our approach provides an attractive statistical methodology for
Eichhorn, Ralf; Aurell, Erik
2014-04-01
theory for small deviations from equilibrium, in which a general framework is constructed from the analysis of non-equilibrium states close to equilibrium. In a next step, Prigogine and others developed linear irreversible thermodynamics, which establishes relations between transport coefficients and entropy production on a phenomenological level in terms of thermodynamic forces and fluxes. However, beyond the realm of linear response no general theoretical results were available for quite a long time. This situation has changed drastically over the last 20 years with the development of stochastic thermodynamics, revealing that the range of validity of thermodynamic statements can indeed be extended deep into the non-equilibrium regime. Early developments in that direction trace back to the observations of symmetry relations between the probabilities for entropy production and entropy annihilation in non-equilibrium steady states [5-8] (nowadays categorized in the class of so-called detailed fluctuation theorems), and the derivations of the Bochkov-Kuzovlev [9, 10] and Jarzynski relations [11] (which are now classified as so-called integral fluctuation theorems). Apart from its fundamental theoretical interest, the developments in stochastic thermodynamics have experienced an additional boost from the recent experimental progress in fabricating, manipulating, controlling and observing systems on the micro- and nano-scale. These advances are not only of formidable use for probing and monitoring biological processes on the cellular, sub-cellular and molecular level, but even include the realization of a microscopic thermodynamic heat engine [12] or the experimental verification of Landauer's principle in a colloidal system [13]. The scientific program Stochastic Thermodynamics held between 4 and 15 March 2013, and hosted by The Nordic Institute for Theoretical Physics (Nordita), was attended by more than 50 scientists from the Nordic countries and elsewhere, amongst them
Lin, Jiefeng; Babbitt, Callie W; Trabold, Thomas A
2013-01-01
A methodology that integrates life cycle assessment (LCA) with thermodynamic analysis is developed and applied to evaluate the environmental impacts of producing biofuels from waste biomass, including biodiesel from waste cooking oil, ethanol from corn stover, and compressed natural gas from municipal solid wastes. Solid oxide fuel cell-based auxiliary power units using bio-fuel as the hydrogen precursor enable generation of auxiliary electricity for idling heavy-duty trucks. Thermodynamic analysis is applied to evaluate the fuel conversion efficiency and determine the amount of fuel feedstock needed to generate a unit of electrical power. These inputs feed into an LCA that compares energy consumption and greenhouse gas emissions of different fuel pathways. Results show that compressed natural gas from municipal solid wastes is an optimal bio-fuel option for SOFC-APU applications in New York State. However, this methodology can be regionalized within the U.S. or internationally to account for different fuel feedstock options. Copyright © 2012 Elsevier Ltd. All rights reserved.
McGinitie, Teague M; Ebrahimi-Najafabadi, Heshmatollah; Harynuk, James J
2014-02-21
A new method for calibrating thermodynamic data to be used in the prediction of analyte retention times is presented. The method allows thermodynamic data collected on one column to be used in making predictions across columns of the same stationary phase but with varying geometries. This calibration is essential as slight variances in the column inner diameter and stationary phase film thickness between columns or as a column ages will adversely affect the accuracy of predictions. The calibration technique uses a Grob standard mixture along with a Nelder-Mead simplex algorithm and a previously developed model of GC retention times based on a three-parameter thermodynamic model to estimate both inner diameter and stationary phase film thickness. The calibration method is highly successful with the predicted retention times for a set of alkanes, ketones and alcohols having an average error of 1.6s across three columns. Copyright © 2014 Elsevier B.V. All rights reserved.
Ha, Vu Thi Thanh; Hung, Vu Van; Hanh, Pham Thi Minh; Tuyen, Nguyen Viet; Hai, Tran Thi; Hieu, Ho Khac
2018-03-01
The thermodynamic and mechanical properties of III-V zinc-blende AlP, InP semiconductors and their alloys have been studied in detail from statistical moment method taking into account the anharmonicity effects of the lattice vibrations. The nearest neighbor distance, thermal expansion coefficient, bulk moduli, specific heats at the constant volume and constant pressure of the zincblende AlP, InP and AlyIn1-yP alloys are calculated as functions of the temperature. The statistical moment method calculations are performed by using the many-body Stillinger-Weber potential. The concentration dependences of the thermodynamic quantities of zinc-blende AlyIn1-yP crystals have also been discussed and compared with those of the experimental results. Our results are reasonable agreement with earlier density functional theory calculations and can provide useful qualitative information for future experiments. The moment method then can be developed extensively for studying the atomistic structure and thermodynamic properties of nanoscale materials as well.
DEFF Research Database (Denmark)
Rokni, Masoud
2013-01-01
Integrated gasification Solid Oxide Fuel Cell (SOFC) and Stirling engine for combined heat and power application is analysed. The target for electricity production is 120 kW. Woodchips are used as gasification feedstock to produce syngas which is utilized for feeding the SOFC stacks for electricity...... and suggested. Thermodynamic analysis shows that a thermal efficiency of 42.4% based on LHV (lower heating value) can be achieved. Different parameter studies are performed to analysis system behaviour under different conditions. The analysis show that increasing fuel mass flow from the design point results...
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
Applied chemical engineering thermodynamics
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.
Nonlinear integral equations for thermodynamics of the sl(r + 1) Uimin-Sutherland model
International Nuclear Information System (INIS)
Tsuboi, Zengo
2003-01-01
We derive traditional thermodynamic Bethe ansatz (TBA) equations for the sl(r+1) Uimin-Sutherland model from the T-system of the quantum transfer matrix. These TBA equations are identical to the those from the string hypothesis. Next we derive a new family of nonlinear integral equations (NLIEs). In particular, a subset of these NLIEs forms a system of NLIEs which contains only a finite number of unknown functions. For r=1, this subset of NLIEs reduces to Takahashi's NLIE for the XXX spin chain. A relation between the traditional TBA equations and our new NLIEs is clarified. Based on our new NLIEs, we also calculate the high-temperature expansion of the free energy
Bethe ansatz approach to quantum sine Gordon thermodynamics and finite temperature excitations
International Nuclear Information System (INIS)
Zotos, X.
1982-01-01
Takahashi and Suzuki (TS) using the Bethe ansatz method developed a formalism for the thermodynamics of the XYZ spin chain. Translating their formalism to the quantum sine-Gordon system, the thermodynamics and finite temperature elementary excitations are analyzed. Criteria imposed by TS on the allowed states simply correspond to the condition of normalizability of the wave functions. A set of coupled nonlinear integral equations for the thermodynamic equilibrium densities for particular values of the coupling constant in the attractive regime is derived. Solving numerically these Bethe ansatz equations, curves of the specific heat as a function of temperature are obtained. The soliton contribution peaks at a temperature of about 0.4 soliton masses shifting downward as the classical limit is approached. The weak coupling regime is analyzed by deriving the Bethe ansatz equations including the charged vacuum excitations. It is shown that they are necessary for a consistent presentation of the thermodynamics
Thermodynamics of AdS black holes in Einstein-Scalar gravity
Energy Technology Data Exchange (ETDEWEB)
Lü, H. [Department of Physics, Beijing Normal University,Beijing 100875 (China); Pope, C.N. [George P. & Cynthia Woods Mitchell Institute for Fundamental Physics and Astronomy,Texas A& M University,College Station, TX 77843 (United States); DAMTP, Centre for Mathematical Sciences, Cambridge University,Wilberforce Road, Cambridge CB3 OWA (United Kingdom); Wen, Qiang [Department of Physics, Renmin University of China,Beijing 100872 (China)
2015-03-31
We study the thermodynamics of n-dimensional static asymptotically AdS black holes in Einstein gravity coupled to a scalar field with a potential admitting a stationary point with an AdS vacuum. Such black holes with non-trivial scalar hair can exist provided that the mass-squared of the scalar field is negative, and above the Breitenlohner-Freedman bound. We use the Wald procedure to derive the first law of thermodynamics for these black holes, showing how the scalar hair (or “charge”) contributes non-trivially in the expression. We show in general that a black hole mass can be deduced by isolating an integrable contribution to the (non-integrable) variation of the Hamiltonian arising in the Wald construction, and that this is consistent with the mass calculated using the renormalised holographic stress tensor and also, in those cases where it is defined, with the mass calculated using the conformal method of Ashtekar, Magnon and Das. Similar arguments can also be given for the smooth solitonic solutions in these theories. Neither the black hole nor the soliton solutions can be constructed explicitly, and we carry out a numerical analysis to demonstrate their existence and to provide approximate checks on some of our thermodynamic results.
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
DEFF Research Database (Denmark)
Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel
2011-01-01
Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...
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
Finite size effects in the thermodynamics of a free neutral scalar field
Parvan, A. S.
2018-04-01
The exact analytical lattice results for the partition function of the free neutral scalar field in one spatial dimension in both the configuration and the momentum space were obtained in the framework of the path integral method. The symmetric square matrices of the bilinear forms on the vector space of fields in both configuration space and momentum space were found explicitly. The exact lattice results for the partition function were generalized to the three-dimensional spatial momentum space and the main thermodynamic quantities were derived both on the lattice and in the continuum limit. The thermodynamic properties and the finite volume corrections to the thermodynamic quantities of the free real scalar field were studied. We found that on the finite lattice the exact lattice results for the free massive neutral scalar field agree with the continuum limit only in the region of small values of temperature and volume. However, at these temperatures and volumes the continuum physical quantities for both massive and massless scalar field deviate essentially from their thermodynamic limit values and recover them only at high temperatures or/and large volumes in the thermodynamic limit.
Matrix based method for synthesis of main intensified and integrated distillation sequences
International Nuclear Information System (INIS)
Khalili-Garakani, Amirhossein; Kasiri, Norollah; Ivakpour, Javad
2016-01-01
The objective of many studies in this area has involved access to a column-sequencing algorithm enabling designers and researchers alike to generate a wide range of sequences in a broad search space, and be as mathematically and as automated as possible for programing purposes and with good generality. In the present work an algorithm previously developed by the authors, called the matrix method, has been developed much further. The new version of the algorithm includes thermally coupled, thermodynamically equivalent, intensified, simultaneous heat and mass integrated and divided-wall column sequences which are of gross application and provide vast saving potential both on capital investment, operating costs and energy usage in industrial applications. To demonstrate the much wider searchable space now accessible, a three component separation has been thoroughly examined as a case study, always resulting in an integrated sequence being proposed as the optimum.
International Nuclear Information System (INIS)
Oluleye, Gbemi; Smith, Robin
2016-01-01
Highlights: • MILP model developed for integration of waste heat recovery technologies in process sites. • Five thermodynamic cycles considered for exploitation of industrial waste heat. • Temperature and quantity of multiple waste heat sources considered. • Interactions with the site utility system considered. • Industrial case study presented to illustrate application of the proposed methodology. - Abstract: Thermodynamic cycles such as organic Rankine cycles, absorption chillers, absorption heat pumps, absorption heat transformers, and mechanical heat pumps are able to utilize wasted thermal energy in process sites for the generation of electrical power, chilling and heat at a higher temperature. In this work, a novel systematic framework is presented for optimal integration of these technologies in process sites. The framework is also used to assess the best design approach for integrating waste heat recovery technologies in process sites, i.e. stand-alone integration or a systems-oriented integration. The developed framework allows for: (1) selection of one or more waste heat sources (taking into account the temperatures and thermal energy content), (2) selection of one or more technology options and working fluids, (3) selection of end-uses of recovered energy, (4) exploitation of interactions with the existing site utility system and (5) the potential for heat recovery via heat exchange is also explored. The methodology is applied to an industrial case study. Results indicate a systems-oriented design approach reduces waste heat by 24%; fuel consumption by 54% and CO_2 emissions by 53% with a 2 year payback, and stand-alone design approach reduces waste heat by 12%; fuel consumption by 29% and CO_2 emissions by 20.5% with a 4 year payback. Therefore, benefits from waste heat utilization increase when interactions between the existing site utility system and the waste heat recovery technologies are explored simultaneously. The case study also shows
Maser, Adam Charles
More electric aircraft systems, high power avionics, and a reduction in heat sink capacity have placed a larger emphasis on correctly satisfying aircraft thermal management requirements during conceptual design. Thermal management systems must be capable of dealing with these rising heat loads, while simultaneously meeting mission performance. Since all subsystem power and cooling requirements are ultimately traced back to the engine, the growing interactions between the propulsion and thermal management systems are becoming more significant. As a result, it is necessary to consider their integrated performance during the conceptual design of the aircraft gas turbine engine cycle to ensure that thermal requirements are met. This can be accomplished by using thermodynamic subsystem modeling and simulation while conducting the necessary design trades to establish the engine cycle. However, this approach also poses technical challenges associated with the existence of elaborate aircraft subsystem interactions. This research addresses these challenges through the creation of a parsimonious, transparent thermodynamic model of propulsion and thermal management systems performance with a focus on capturing the physics that have the largest impact on propulsion design choices. This modeling environment, known as Cycle Refinement for Aircraft Thermodynamically Optimized Subsystems (CRATOS), is capable of operating in on-design (parametric) and off-design (performance) modes and includes a system-level solver to enforce design constraints. A key aspect of this approach is the incorporation of physics-based formulations involving the concurrent usage of the first and second laws of thermodynamics, which are necessary to achieve a clearer view of the component-level losses across the propulsion and thermal management systems. This is facilitated by the direct prediction of the exergy destruction distribution throughout the system and the resulting quantification of available
International Nuclear Information System (INIS)
Vakalis, S.; Patuzzi, F.; Baratieri, M.
2017-01-01
Highlights: • Analysis of plants for electricity, heat and materials production. • Thermodynamic analysis by using exergy, entransy and statistical entropy. • Extrapolation of a single efficiency index by combining the thermodynamic parameters. • Application of methodology for two monitored small scale gasifiers. - Abstract: Modern gasification plants, should be treated as poly-generation facilities because, alongside the production of electricity and heat, valuable or waste materials streams are generated. Thus, integrated methods should be introduced in order to account for the full range and the nature of the products. Application of conventional hybrid indicators that convert the output into monetary units or CO_2 equivalents are a source of bias because of the inconsistency of the conversion factors and unreliability of the available data. Therefore, this study introduces a novel thermodynamic-based method for assessing gasification plants performance by means of exergy, entransy and statistical entropy. A monitoring campaign has been implemented on two small scale gasifiers and the results have been applied on the proposed method. The energy plants are compared in respect to their individual thermodynamic parameters for energy production and materials distribution. In addition, the method returns one single value which is a resultant of all the investigated parameters and is a characteristic value of the overall performance of an energy plant.
Hesitant Fuzzy Thermodynamic Method for Emergency Decision Making Based on Prospect Theory.
Ren, Peijia; Xu, Zeshui; Hao, Zhinan
2017-09-01
Due to the timeliness of emergency response and much unknown information in emergency situations, this paper proposes a method to deal with the emergency decision making, which can comprehensively reflect the emergency decision making process. By utilizing the hesitant fuzzy elements to represent the fuzziness of the objects and the hesitant thought of the experts, this paper introduces the negative exponential function into the prospect theory so as to portray the psychological behaviors of the experts, which transforms the hesitant fuzzy decision matrix into the hesitant fuzzy prospect decision matrix (HFPDM) according to the expectation-levels. Then, this paper applies the energy and the entropy in thermodynamics to take the quantity and the quality of the decision values into account, and defines the thermodynamic decision making parameters based on the HFPDM. Accordingly, a whole procedure for emergency decision making is conducted. What is more, some experiments are designed to demonstrate and improve the validation of the emergency decision making procedure. Last but not the least, this paper makes a case study about the emergency decision making in the firing and exploding at Port Group in Tianjin Binhai New Area, which manifests the effectiveness and practicability of the proposed method.
Limitations and Functions: Four Examples of Integrating Thermodynamics
Chang, Wheijen
2011-01-01
Physics students are usually unaware of the limitations and functions of related principles, and they tend to adopt "hot formulas" inappropriately. This paper introduces four real-life examples for bridging five principles, from fluids to thermodynamics, including (1) buoyant force, (2) thermal expansion, (3) the ideal-gas law, (4) the 1st law,…
Berryman, Joshua T; Schilling, Tanja
2013-01-08
Sets of free energy differences are useful for finding the equilibria of chemical reactions, while absolute free energies have little physical meaning. However finding the relative free energy between two macrostates by subtraction of their absolute free energies is a valuable strategy in certain important cases. We present calculations of absolute free energies of biomolecules, using a combination of the well-known Einstein molecule method (for treating the solute) with a conceptually related method of recent genesis for computing free energies of liquids (to treat the solvent and counterions). The approach is based on thermodynamic integration from a detailed atomistic model to one which is simplified but analytically solvable, thereby giving the absolute free energy as that of the tractable model plus a correction term found numerically. An example calculation giving the free energy with respect to salt concentration for the B- and Z-isomers of all-atom duplex DNA in explicit solvent and counterions is presented. The coexistence salt concentration is found with unprecedented accuracy.
Qi, Xin; Fichthorn, Kristen A
2017-10-19
Though many experimental studies have documented that certain solution-phase additives can play a key role in the shape-selective synthesis of metal nanocrystals, the origins and mechanisms of this shape selectivity are still unclear. One possible role of such molecules is to thermodynamically induce the equilibrium shape of a nanocrystal by altering the interfacial free energies of the facets. Using a multi-scheme thermodynamic integration method that we recently developed [J. Chem. Phys., 2016, 145, 194108], we calculate the solid-liquid interfacial free energies γ sl and investigate the propensity to achieve equilibrium shapes in such syntheses. We first apply this method to Ag(100) and Ag(111) facets in ethylene glycol solution containing polyvinylpyrrolidone (PVP), to mimic the environment in polyol synthesis of Ag nanocrystals. We find that although PVP has a preferred binding to Ag(100), its selectivity is not sufficient to induce a thermodynamic preference for {100}-faceted nanocubes, as has been observed experimentally. This indicates that PVP promotes Ag nanocube formation kinetically rather than thermodynamically. We further quantify the thermodynamic influence of adsorbed solution-phase additives for generic molecules, by building a γ sl ratio/nanocrystal shape map as a function of zero-temperature binding energies. This map can be used to gauge the efficacy of candidate additive molecules for producing targeted thermodynamic nanocrystal shapes. The results indicate that only additives with a strong facet selectivity can impart significant thermodynamic-shape change. Therefore, many of the nanocrystals observed in experiments are likely kinetic products.
A Vector Representation for Thermodynamic Relationships
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…
International Nuclear Information System (INIS)
Ziębik, Andrzej; Malik, Tomasz; Liszka, Marcin
2015-01-01
Integration of a CHP steam plant with an installation of coal gasification and gas turbine leads to an IGCC-CHP (integrated gasification combined cycle-combined heat and power). Two installations of coal gasification have been analyzed, i.e. pressurized entrained flow gasifier – case 1 and pressurized fluidized bed gasifier with CO_2 recirculation – case 2. Basing on the results of mathematical modelling of an IGCC-CHP plant, the algorithms of calculating typical energy indices have been derived. The following energy indices are considered, i.e. coefficient of heat performance and relative savings of chemical energy of fuels. The results of coefficients of heat performance are contained between 1.87 and 2.37. Values exceeding 1 are thermodynamically justified because the idea of cogeneration of heat and electricity based on combining cycles of the heat engine and heat pump the efficiency of which exceeds 1. Higher values concerning waste heat replace more thermodynamically effective sources of heat in CHP plants. Relative savings of the chemical energy of fuels are similar in both cases of IGCC-CHP plants and are contained between the lower value of the CHP (combined heat and power) plants fuelled with coal and higher value of CHP plants fired with natural gas. - Highlights: • Energy savings of fuel is an adequate measure of cogeneration. • Relative energy savings of IGCC-CHP is near the result of a gas and steam CHP. • COHP (coefficient of heat performance) can help to divide fuel between heat fluxes. • Higher values of COHP in the case of waste heat recovery result from the lower thermal parameters.
Thermodynamic method for generating random stress distributions on an earthquake fault
Barall, Michael; Harris, Ruth A.
2012-01-01
This report presents a new method for generating random stress distributions on an earthquake fault, suitable for use as initial conditions in a dynamic rupture simulation. The method employs concepts from thermodynamics and statistical mechanics. A pattern of fault slip is considered to be analogous to a micro-state of a thermodynamic system. The energy of the micro-state is taken to be the elastic energy stored in the surrounding medium. Then, the Boltzmann distribution gives the probability of a given pattern of fault slip and stress. We show how to decompose the system into independent degrees of freedom, which makes it computationally feasible to select a random state. However, due to the equipartition theorem, straightforward application of the Boltzmann distribution leads to a divergence which predicts infinite stress. To avoid equipartition, we show that the finite strength of the fault acts to restrict the possible states of the system. By analyzing a set of earthquake scaling relations, we derive a new formula for the expected power spectral density of the stress distribution, which allows us to construct a computer algorithm free of infinities. We then present a new technique for controlling the extent of the rupture by generating a random stress distribution thousands of times larger than the fault surface, and selecting a portion which, by chance, has a positive stress perturbation of the desired size. Finally, we present a new two-stage nucleation method that combines a small zone of forced rupture with a larger zone of reduced fracture energy.
International Nuclear Information System (INIS)
Hwang, Jeong Ui; Jang, Jong Jae; Jee, Jong Gi
1987-01-01
The contents of this book are thermodynamics on the law of thermodynamics, classical thermodynamics and molecule thermodynamics, basics of molecule thermodynamics, molecule and assembly partition function, molecule partition function, classical molecule partition function, thermodynamics function for ideal assembly in fixed system, thermodynamics function for ideal assembly in running system, Maxwell-Boltzmann's law of distribution, chemical equilibrium like calculation of equilibrium constant and theory of absolute reaction rate.
Numerical Simulation of Cyclic Thermodynamic Processes
DEFF Research Database (Denmark)
Andersen, Stig Kildegård
2006-01-01
This thesis is on numerical simulation of cyclic thermodynamic processes. A modelling approach and a method for finding periodic steady state solutions are described. Examples of applications are given in the form of four research papers. Stirling machines and pulse tube coolers are introduced...... and a brief overview of the current state of the art in methods for simulating such machines is presented. It was found that different simulation approaches, which model the machines with different levels of detail, currently coexist. Methods using many simplifications can be easy to use and can provide...... models flexible and easy to modify, and to make simulations fast. A high level of accuracy was achieved for integrations of a model created using the modelling approach; the accuracy depended on the settings for the numerical solvers in a very predictable way. Selection of fast numerical algorithms...
Development of a thermodynamic data base for selected heavy metals
International Nuclear Information System (INIS)
Hageman, Sven; Scharge, Tina; Willms, Thomas
2015-07-01
The report on the development of a thermodynamic data base for selected heavy metals covers the description of experimental methods, the thermodynamic model for chromate, the thermodynamic model for dichromate, the thermodynamic model for manganese (II), the thermodynamic model for cobalt, the thermodynamic model for nickel, the thermodynamic model for copper (I), the thermodynamic model for copper(II), the thermodynamic model for mercury (0) and mercury (I), the thermodynamic model for mercury (III), the thermodynamic model for arsenate.
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...
Neto, A F G; Lopes, F S; Carvalho, E V; Huda, M N; Neto, A M J C; Machado, N T
2015-10-01
This paper presents a theoretical study using density functional theory to calculate thermodynamics properties of major molecules compounds at gas phase of fuels like gasoline, ethanol, and gasoline-ethanol mixture in thermal equilibrium on temperature range up to 1500 K. We simulated a composition of gasoline mixture with ethanol for a thorough study of thermal energy, enthalpy, Gibbs free energy, entropy, heat capacity at constant pressure with respect to temperature in order to study the influence caused by ethanol as an additive to gasoline. We used semi-empirical computational methods as well in order to know the efficiency of other methods to simulate fuels through this methodology. In addition, the ethanol influence through the changes in percentage fractions of chemical energy released in combustion reaction and the variations on thermal properties for autoignition temperatures of fuels was analyzed. We verified how ethanol reduces the chemical energy released by gasoline combustion and how at low temperatures the gas phase fuels in thermal equilibrium have similar thermodynamic behavior. Theoretical results were compared with experimental data, when available, and showed agreement. Graphical Abstract Thermodynamic analysis of fuels in gas phase.
International Nuclear Information System (INIS)
Ewing, R.C.; Chen, F.; Clark, S.B.
2002-01-01
Uranyl minerals form by oxidation and alteration of uraninite, UO 2+x , and the UO 2 in used nuclear fuels. The thermodynamic database for these phases is extremely limited. However, the Gibbs free energies and enthalpies for uranyl phases may be estimated based on a method that sums polyhedral contributions. The molar contributions of the structural components to Δ f G m 0 and Δ f H m 0 are derived by multiple regression using the thermodynamic data of phases for which the crystal structures are known. In comparison with experimentally determined values, the average residuals associated with the predicted Δ f G m 0 and Δ f H m 0 for the uranyl phases used in the model are 0.08 and 0.10%, respectively. There is also good agreement between the predicted mineral stability relations and field occurrences, thus providing confidence in this method for the estimation of Δ f G m 0 and Δ f H m 0 of the U(VI) phases. This approach provides a means of generating estimated thermodynamic data for performance assessment calcination and a basic for making bounding calcination of phase stabilities and solubilities. (author)
Placement by thermodynamic simulated annealing
International Nuclear Information System (INIS)
Vicente, Juan de; Lanchares, Juan; Hermida, Roman
2003-01-01
Combinatorial optimization problems arise in different fields of science and engineering. There exist some general techniques coping with these problems such as simulated annealing (SA). In spite of SA success, it usually requires costly experimental studies in fine tuning the most suitable annealing schedule. In this Letter, the classical integrated circuit placement problem is faced by Thermodynamic Simulated Annealing (TSA). TSA provides a new annealing schedule derived from thermodynamic laws. Unlike SA, temperature in TSA is free to evolve and its value is continuously updated from the variation of state functions as the internal energy and entropy. Thereby, TSA achieves the high quality results of SA while providing interesting adaptive features
Lagrangian formulation of irreversible thermodynamics and the second law of thermodynamics.
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.
Introduction to integrable many-body systems III
International Nuclear Information System (INIS)
Bajnok, Z.; Samaj, L.
2011-01-01
This is the third part of a three-volume introductory course about integrable systems of interacting bodies. The emphasis is put onto the method of Thermodynamic Bethe Ansatz. Two kinds of integrable models are studied. Systems of itinerant electrons, forming a part of Condensed Matter Physics, involve the Hubbard lattice model of electrons with short-ranged one-site interactions (Sect. 20) and the s-d exchange Kondo model (Sect. 21), describing the scattering of conduction electrons on a spin-s impurity. Methods and basic concepts used in Quantum Field Theory are explained on the integrable (1 + 1)-dimensional sine-Gordon model. We start with the classical description of the model in Sect. 22, analyze its finite energy field configurations (soliton, anti-soliton and breathers) and show its classical integrability. The model is quantized by using two schemes: the conformal (Sect. 23) and Lagrangian (Sect. 24) quantizations. The scattering matrix of the sine-Gordon theory is derived at the full quantum level in the bootstrap scheme and is compared to its classical limit in Sect. 25. The parameters of the scattering matrix are related to those of the Lagrangian by calculating the ground-state energy in an applied magnetic field in two ways: Conformal perturbation theory and Thermodynamic Bethe Ansatz (Sect. 26). The relation of the sine-Gordon theory to the XXZ Heisenberg model, which provides a complete solution of the sine-Gordon model in a finite volume, is pointed out in Sect. 27. The obtained results are applied in Sect. 28. to the derivation of the exact thermodynamics for the (symmetric) two-component Coulomb gas; this is the first classical two-dimensional fluid with exactly solvable thermodynamics (Authors)
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...
International Nuclear Information System (INIS)
Araoz, Joseph A.; Salomon, Marianne; Alejo, Lucio; Fransson, Torsten H.
2014-01-01
expansion and compression work; the pressure drop and heat flow through the heat exchangers; the conductive, shuttle effect and regenerator thermal losses; the temperature and mass flow distribution along the system; and the power output and efficiency of the engine. These results show that the model allows an extensive study of different parameters of the engine and thus it is suitable for design optimization studies. In addition, it also presents the capability for the integration into overall Stirling engine combined heat and power systems and therefore will allow the performance evaluation of the engine integrated on these systems. - Highlights: • A numerical thermodynamic model for Stirling engine systems was developed. • Thermodynamic equations were coupled with the heat transfer governing equations. • The model was validated with experimental and numerical data. • The brake power and engine efficiency at different conditions were calculated. • Additional model results provide a deeper insight into the engine operation
Thermodynamic matchers for the construction of the cuckoo RNA family.
Reinkensmeier, Jan; Giegerich, Robert
2015-01-01
RNA family models describe classes of functionally related, non-coding RNAs based on sequence and structure conservation. The most important method for modeling RNA families is the use of covariance models, which are stochastic models that serve in the discovery of yet unknown, homologous RNAs. However, the performance of covariance models in finding remote homologs is poor for RNA families with high sequence conservation, while for families with high structure but low sequence conservation, these models are difficult to built in the first place. A complementary approach to RNA family modeling involves the use of thermodynamic matchers. Thermodynamic matchers are RNA folding programs, based on the established thermodynamic model, but tailored to a specific structural motif. As thermodynamic matchers focus on structure and folding energy, they unfold their potential in discovering homologs, when high structure conservation is paired with low sequence conservation. In contrast to covariance models, construction of thermodynamic matchers does not require an input alignment, but requires human design decisions and experimentation, and hence, model construction is more laborious. Here we report a case study on an RNA family that was constructed by means of thermodynamic matchers. It starts from a set of known but structurally different members of the same RNA family. The consensus secondary structure of this family consists of 2 to 4 adjacent hairpins. Each hairpin loop carries the same motif, CCUCCUCCC, while the stems show high variability in their nucleotide content. The present study describes (1) a novel approach for the integration of the structurally varying family into a single RNA family model by means of the thermodynamic matcher methodology, and (2) provides the results of homology searches that were conducted with this model in a wide spectrum of bacterial species.
Operational methods of thermodynamics. Volume 1 - Temperature measurement
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.
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.
Accurate Kirkwood-Buff Integrals from Molecular Dynamics Simulations
DEFF Research Database (Denmark)
Wedberg, Nils Hejle Rasmus Ingemar; O'Connell, John P.; Peters, Günther H.J.
2010-01-01
A method is proposed for obtaining thermodynamic properties via Kirkwood–Buff (KB) integrals from molecular simulations. In order to ensure that the KB integration converges, the pair distribution function is extrapolated to large distances using the extension method of Verlet, which enforces...... of state fitted to simulation results. Good agreement is achieved for both fluids at densities larger than 1.5 times the critical density....
Maximally-localized position, Euclidean path-integral, and thermodynamics in GUP quantum mechanics
Bernardo, Reginald Christian S.; Esguerra, Jose Perico H.
2018-04-01
In dealing with quantum mechanics at very high energies, it is essential to adapt to a quasiposition representation using the maximally-localized states because of the generalized uncertainty principle. In this paper, we look at maximally-localized states as eigenstates of the operator ξ = X + iβP that we refer to as the maximally-localized position. We calculate the overlap between maximally-localized states and show that the identity operator can be expressed in terms of the maximally-localized states. Furthermore, we show that the maximally-localized position is diagonal in momentum-space and that the maximally-localized position and its adjoint satisfy commutation and anti-commutation relations reminiscent of the harmonic oscillator commutation and anti-commutation relations. As application, we use the maximally-localized position in developing the Euclidean path-integral and introduce the compact form of the propagator for maximal localization. The free particle momentum-space propagator and the propagator for maximal localization are analytically evaluated up to quadratic-order in β. Finally, we obtain a path-integral expression for the partition function of a thermodynamic system using the maximally-localized states. The partition function of a gas of noninteracting particles is evaluated. At temperatures exceeding the Planck energy, we obtain the gas' maximum internal energy N / 2 β and recover the zero heat capacity of an ideal gas.
Directory of Open Access Journals (Sweden)
Yuriy Puzachenko
2013-09-01
Full Text Available The paper discusses methods of evaluating thermodynamic properties of landscape cover based on multi-spectral measurements by the Landsat satellites. Authors demonstrate how these methods could be used for studying functionality of landscapes and for spatial interpolation of Flux NET system measurements.
Thermodynamic analysis of a novel integrated solar combined cycle
International Nuclear Information System (INIS)
Li, Yuanyuan; Yang, Yongping
2014-01-01
Highlights: • A novel ISCC scheme with two-stage DSG fields has been proposed and analyzed. • HRSG and steam turbine working parameters have been optimized to match the solar integration. • New scheme exhibits higher solar shares in the power output and solar-to-electricity efficiency. • Thermodynamic performances between new and reference systems have been investigated and compared. - Abstract: Integrated solar combined cycle (ISCC) systems have become more and more popular due to their high fuel and solar energy utilization efficiencies. Conventional ISCC systems with direct steam generation (DSG) have only one-stage solar input. A novel ISCC with DSG system has been proposed and analyzed in this paper. The new system consists two-stage solar input, which would significantly increase solar share in the total power output. Moreover, how and where solar energy is input into ISCC system would have impact on the solar and system overall efficiencies, which have been analyzed in the paper. It has been found that using solar heat to supply latent heat for vaporization of feedwater would be superior to that to be used for sensible heating purposes (e.g. Superheating steam). The study shows that: (1) producing both the high- and low-pressure saturated steam in the DSG trough collector could be an efficient way to improve process and system performance; (2) for a given live steam pressure, the optimum secondary and reheat steam conditions could be matched to reach the highest system thermal efficiency and net solar-to-electricity efficiency; (3) the net solar-to-electricity efficiency could reach up to 30% in the novel two-stage ISCC system, higher than that in the one-stage ISCC power plant; (4) compared with the conventional combined cycle gas turbine (CCGT) power system, lower stack temperature could be achieved, owing to the elimination of the approach-temperature-difference constraint, resulting in better thermal match in the heat recovery steam generator
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.
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.
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.
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
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.
Determination of the thermodynamic properties of water from the speed of sound
International Nuclear Information System (INIS)
Trusler, J.P. Martin; Lemmon, Eric W.
2017-01-01
Highlights: • We analyse error propagation in thermodynamic integration of fluid-phase sound speed data. • A new correlation of the speed of sound in liquid water is derived. • Thermodynamic integration is carried out for pure water. • Derived properties considered include density, isobaric expansivity and isobaric specific heat capacity. - Abstract: Thermodynamic properties of compressed liquids may be obtained from measurements of the speed of sound by means of thermodynamic integration subject to initial values of density and isobaric specific heat capacity along a single low-pressure isobar. In this paper, we present an analysis of the errors in the derived properties arising from perturbations in both the speed-of-sound surface and the initial values. These errors are described in first order by a pair of partial differential equations that we integrate for the example case of water with various scenarios for the errors in the sound speed and the initial values. The analysis shows that errors in either the speed of sound or the initial values of density that are rapidly oscillating functions of temperature have a disproportionately large influence on the derived properties, especially at low temperatures. In view of this, we have obtained a more accurate empirical representation of the recent experimental speed-of-sound data for water [Lin and Trusler, J. Chem. Phys. 136, (2012) 094511] and use this in a new thermodynamic integration to obtain derived properties including density, isobaric heat capacity and isobaric thermal expansivity at temperatures between (253.15 and 473.15) K at pressures up to 400 MPa. The densities obtained in this way are in very close agreement with those reported by Lin and Trusler, but the isobaric specific heat capacity and the isobaric expansivity both differ significantly in the extremes of low temperatures and high pressures.
Wagner, Nina; Bosshart, Andreas; Failmezger, Jurek; Bechtold, Matthias; Panke, Sven
2015-03-27
Enzyme cascades combining epimerization and isomerization steps offer an attractive route for the generic production of rare sugars starting from accessible bulk sugars but suffer from the unfavorable position of the thermodynamic equilibrium, thus reducing the yield and requiring complex work-up procedures to separate pure product from the reaction mixture. Presented herein is the integration of a multienzyme cascade reaction with continuous chromatography, realized as simulated moving bed chromatography, to overcome the intrinsic yield limitation. Efficient production of D-psicose from sucrose in a three-step cascade reaction using invertase, D-xylose isomerase, and D-tagatose epimerase, via the intermediates D-glucose and D-fructose, is described. This set-up allowed the production of pure psicose (99.9%) with very high yields (89%) and high enzyme efficiency (300 g of D-psicose per g of enzyme). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
An integrating factor matrix method to find first integrals
International Nuclear Information System (INIS)
Saputra, K V I; Quispel, G R W; Van Veen, L
2010-01-01
In this paper we develop an integrating factor matrix method to derive conditions for the existence of first integrals. We use this novel method to obtain first integrals, along with the conditions for their existence, for two- and three-dimensional Lotka-Volterra systems with constant terms. The results are compared to previous results obtained by other methods.
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
Thermodynamics of Enzyme-Catalyzed Reactions Database
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.
Statistical Methods in Integrative Genomics
Richardson, Sylvia; Tseng, George C.; Sun, Wei
2016-01-01
Statistical methods in integrative genomics aim to answer important biology questions by jointly analyzing multiple types of genomic data (vertical integration) or aggregating the same type of data across multiple studies (horizontal integration). In this article, we introduce different types of genomic data and data resources, and then review statistical methods of integrative genomics, with emphasis on the motivation and rationale of these methods. We conclude with some summary points and future research directions. PMID:27482531
Integral methods in low-frequency electromagnetics
Solin, Pavel; Karban, Pavel; Ulrych, Bohus
2009-01-01
A modern presentation of integral methods in low-frequency electromagnetics This book provides state-of-the-art knowledge on integral methods in low-frequency electromagnetics. Blending theory with numerous examples, it introduces key aspects of the integral methods used in engineering as a powerful alternative to PDE-based models. Readers will get complete coverage of: The electromagnetic field and its basic characteristics An overview of solution methods Solutions of electromagnetic fields by integral expressions Integral and integrodifferential methods
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
[Relationships between microscope structure and thermodynamic properties
International Nuclear Information System (INIS)
Wu, R.S.; Lee, L.L.; Cochran, D.
1990-01-01
This paper exhibits on the molecular level, the relationships between the microscopic structure and thermodynamic properties of dilute supercritical solutions by application of the integral equation theories for molecular distribution functions. To solve the integral equations, the authors use Baxter's Wiener-Hopf factorization of the Ornstein-Zernike equations and then apply this method to binary Lennard-Jones mixtures. A number of closure relations have been used: such as the Percus-Yevick (PY), the reference hypernetted chain (RHNC), the hybrid mean spherical approximation (HMSA), and the reference interaction-site (RISM) methods. The authors examine the microstructures of several important classes of supercritical mixtures, including the usual attractive-type and the less known repulsive-type solutions. The clustering of solvent molecules for solvent-solute structures in the attractive mixtures and, correspondingly, the solvent cavitation in the repulsive mixtures are clearly demonstrated. These are shown to be responsible for the large negative growth of the solute partial molar volumes in the attractive case and the positive growth in the repulsive case
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
Simulated pressure denaturation thermodynamics of ubiquitin.
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.
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.
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 charged Lovelock: AdS black holes
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.
Thermodynamic equilibrium-air correlations for flowfield applications
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.
The calculation of thermodynamic properties of molecules
DEFF Research Database (Denmark)
van Speybroeck, Veronique; Gani, Rafiqul; Meier, Robert Johan
2010-01-01
Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quan......Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain...... molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead...
Su, Ji Guo; Qi, Li Sheng; Li, Chun Hua; Zhu, Yan Ying; Du, Hui Jing; Hou, Yan Xue; Hao, Rui; Wang, Ji Hua
2014-08-01
Allostery is a rapid and efficient way in many biological processes to regulate protein functions, where binding of an effector at the allosteric site alters the activity and function at a distant active site. Allosteric regulation of protein biological functions provides a promising strategy for novel drug design. However, how to effectively identify the allosteric sites remains one of the major challenges for allosteric drug design. In the present work, a thermodynamic method based on the elastic network model was proposed to predict the allosteric sites on the protein surface. In our method, the thermodynamic coupling between the allosteric and active sites was considered, and then the allosteric sites were identified as those where the binding of an effector molecule induces a large change in the binding free energy of the protein with its ligand. Using the proposed method, two proteins, i.e., the 70 kD heat shock protein (Hsp70) and GluA2 alpha-amino-3-hydroxy-5-methyl-4-isoxazole propionic acid (AMPA) receptor, were studied and the allosteric sites on the protein surface were successfully identified. The predicted results are consistent with the available experimental data, which indicates that our method is a simple yet effective approach for the identification of allosteric sites on proteins.
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
Systematic vibration thermodynamic properties of bromine
Liu, G. Y.; Sun, W. G.; Liao, B. T.
2015-11-01
Based on the analysis of the maturity and finiteness of vibrational levels of bromine molecule in ground state and evaluating the effect on statistical computation, according to the elementary principles of quantum statistical theorem, using the full set of bromine molecular vibrational levels determined with algebra method, the statistical contribution for bromine systematical macroscopic thermodynamic properties is discussed. Thermodynamic state functions Helmholtz free energy, entropy and observable vibration heat capacity are calculated. The results show that the determination of full set of vibrational levels and maximum vibrational quantum number is the key in the correct statistical analysis of bromine systematical thermodynamic property. Algebra method results are clearly different from data of simple harmonic oscillator and the related algebra method results are no longer analytical but numerical and are superior to simple harmonic oscillator results. Compared with simple harmonic oscillator's heat capacities, the algebra method's heat capacities are more consistent with the experimental data in the given temperature range of 600-2100 K.
Introduction to integrable many-body systems II
International Nuclear Information System (INIS)
Samaj, L.
2010-01-01
This is the second part of a three-volume introductory course about integrable systems of interacting bodies. The models of interest are quantum spin chains with nearest-neighbor interactions between spin operators, in particular Heisenberg spin- 2 models. The Ising model in a transverse field, expressible as a quadratic fermion form by using the Jordan-Wigner transformation, is the subject of Sect. 12. The derivation of the coordinate Bethe ansatz for the XXZ Heisenberg chain and the determination of its absolute ground state in various regions of the anisotropy parameter are presented in Sect. 13. The magnetic properties of the ground state are explained in Sect. 14. Sect. 15 concerns excited states and the zero-temperature thermodynamics of the XXZ model. The thermodynamics of the XXZ Heisenberg chain is derived on the basis of the string hypothesis in Sect. 16; the thermodynamic Bethe ansatz equations are analyzed in high-temperature and low-temperature limits. An alternative derivation of the thermodynamics without using strings, leading to a non-linear integral equation determining the free energy, is the subject of Sect. 17. A nontrivial application of the Quantum Inverse Scattering method to the fully anisotropic XYZ Heisenberg chain is described in Section 18. Section 19 deals with integrable cases of isotropic spin chains with an arbitrary spin. (Author)
Thermodynamic and Quantum Thermodynamic Analyses of Brownian Movement
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.
Simulating metabolism with statistical thermodynamics.
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.
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
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...
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
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.
Mielke, Steven L; Dinpajooh, Mohammadhasan; Siepmann, J Ilja; Truhlar, Donald G
2013-01-07
We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields exact quantal partition functions and ensemble averages for a harmonic potential and approximate quantal ones for general potentials, and we discuss the implementation of the new procedure in two Monte Carlo simulation codes, one that uses uncorrelated samples to calculate absolute free energies, and another that employs Metropolis sampling to calculate relative free energies. The results of the new DPPI method are compared to those from accurate path integral calculations as well as to results of two other effective classical potential schemes for the case of an isolated water molecule. In addition to the partition function, we consider the heat capacity and expectation values of the energy, the potential energy, the bond angle, and the OH distance. We also consider coordinate distributions. The DPPI scheme performs best among the three effective potential schemes considered and achieves very good accuracy for all of the properties considered. A key advantage of the effective potential schemes is that they display much lower statistical sampling variances than those for accurate path integral calculations. The method presented here shows great promise for including quantum effects in calculations on large systems.
Geometric integrator for simulations in the canonical ensemble
Energy Technology Data Exchange (ETDEWEB)
Tapias, Diego, E-mail: diego.tapias@nucleares.unam.mx [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Ciudad de México 04510 (Mexico); Sanders, David P., E-mail: dpsanders@ciencias.unam.mx [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Ciudad de México 04510 (Mexico); Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139 (United States); Bravetti, Alessandro, E-mail: alessandro.bravetti@iimas.unam.mx [Instituto de Investigaciones en Matemáticas Aplicadas y en Sistemas, Universidad Nacional Autónoma de México, Ciudad Universitaria, Ciudad de México 04510 (Mexico)
2016-08-28
We introduce a geometric integrator for molecular dynamics simulations of physical systems in the canonical ensemble that preserves the invariant distribution in equations arising from the density dynamics algorithm, with any possible type of thermostat. Our integrator thus constitutes a unified framework that allows the study and comparison of different thermostats and of their influence on the equilibrium and non-equilibrium (thermo-)dynamic properties of a system. To show the validity and the generality of the integrator, we implement it with a second-order, time-reversible method and apply it to the simulation of a Lennard-Jones system with three different thermostats, obtaining good conservation of the geometrical properties and recovering the expected thermodynamic results. Moreover, to show the advantage of our geometric integrator over a non-geometric one, we compare the results with those obtained by using the non-geometric Gear integrator, which is frequently used to perform simulations in the canonical ensemble. The non-geometric integrator induces a drift in the invariant quantity, while our integrator has no such drift, thus ensuring that the system is effectively sampling the correct ensemble.
Geometric integrator for simulations in the canonical ensemble
International Nuclear Information System (INIS)
Tapias, Diego; Sanders, David P.; Bravetti, Alessandro
2016-01-01
We introduce a geometric integrator for molecular dynamics simulations of physical systems in the canonical ensemble that preserves the invariant distribution in equations arising from the density dynamics algorithm, with any possible type of thermostat. Our integrator thus constitutes a unified framework that allows the study and comparison of different thermostats and of their influence on the equilibrium and non-equilibrium (thermo-)dynamic properties of a system. To show the validity and the generality of the integrator, we implement it with a second-order, time-reversible method and apply it to the simulation of a Lennard-Jones system with three different thermostats, obtaining good conservation of the geometrical properties and recovering the expected thermodynamic results. Moreover, to show the advantage of our geometric integrator over a non-geometric one, we compare the results with those obtained by using the non-geometric Gear integrator, which is frequently used to perform simulations in the canonical ensemble. The non-geometric integrator induces a drift in the invariant quantity, while our integrator has no such drift, thus ensuring that the system is effectively sampling the correct ensemble.
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
Gilson, Gaëlle F.; Jiskoot, Hester; Cassano, John J.; Gultepe, Ismail; James, Timothy D.
2018-05-01
An automated method to classify Arctic fog into distinct thermodynamic profiles using historic in-situ surface and upper-air observations is presented. This classification is applied to low-resolution Integrated Global Radiosonde Archive (IGRA) soundings and high-resolution Arctic Summer Cloud Ocean Study (ASCOS) soundings in low- and high-Arctic coastal and pack-ice environments. Results allow investigation of fog macrophysical properties and processes in coastal East Greenland during melt seasons 1980-2012. Integrated with fog observations from three synoptic weather stations, 422 IGRA soundings are classified into six fog thermodynamic types based on surface saturation ratio, type of temperature inversion, fog-top height relative to inversion-base height and stability using the virtual potential temperature gradient. Between 65-80% of fog observations occur with a low-level inversion, and statically neutral or unstable surface layers occur frequently. Thermodynamic classification is sensitive to the assigned dew-point depression threshold, but categorization is robust. Despite differences in the vertical resolution of radiosonde observations, IGRA and ASCOS soundings yield the same six fog classes, with fog-class distribution varying with latitude and environmental conditions. High-Arctic fog frequently resides within an elevated inversion layer, whereas low-Arctic fog is more often restricted to the mixed layer. Using supplementary time-lapse images, ASCOS microwave radiometer retrievals and airmass back-trajectories, we hypothesize that the thermodynamic classes represent different stages of advection fog formation, development, and dissipation, including stratus-base lowering and fog lifting. This automated extraction of thermodynamic boundary-layer and inversion structure can be applied to radiosonde observations worldwide to better evaluate fog conditions that affect transportation and lead to improvements in numerical models.
Thermodynamic DFT analysis of natural gas.
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.
Bharate, Sonali S; Vishwakarma, Ram A
2015-04-01
An early prediction of solubility in physiological media (PBS, SGF and SIF) is useful to predict qualitatively bioavailability and absorption of lead candidates. Despite of the availability of multiple solubility estimation methods, none of the reported method involves simplified fixed protocol for diverse set of compounds. Therefore, a simple and medium-throughput solubility estimation protocol is highly desirable during lead optimization stage. The present work introduces a rapid method for assessment of thermodynamic equilibrium solubility of compounds in aqueous media using 96-well microplate. The developed protocol is straightforward to set up and takes advantage of the sensitivity of UV spectroscopy. The compound, in stock solution in methanol, is introduced in microgram quantities into microplate wells followed by drying at an ambient temperature. Microplates were shaken upon addition of test media and the supernatant was analyzed by UV method. A plot of absorbance versus concentration of a sample provides saturation point, which is thermodynamic equilibrium solubility of a sample. The established protocol was validated using a large panel of commercially available drugs and with conventional miniaturized shake flask method (r(2)>0.84). Additionally, the statistically significant QSPR models were established using experimental solubility values of 52 compounds. Copyright © 2015 Elsevier Ltd. All rights reserved.
International Nuclear Information System (INIS)
Jezierski, Andrzej; Szytuła, Andrzej
2016-01-01
The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in a good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0< P<9 GPa and the temperature range 0< T<300 K. - Highlights: • Full relativistic band structure of LaPtIn and CePtIn. • Fermi surface of LaPtIn, LaPtInH, CePtIn, CePtInH. • Effect of hydrogenation on the electronic structure of LaPtIn and CePtIn. • Thermodynamic properties in the quasi-harmonic Debye-Grüneisen model.
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.
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
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
Computation of thermodynamic equilibria of nuclear materials in multi-physics codes
International Nuclear Information System (INIS)
Piro, M.H.; Lewis, B.J.; Thompson, W.T.; Simunovic, S.; Besmann, T.M.
2011-01-01
A new equilibrium thermodynamic solver is being developed with the primary impetus of direct integration into nuclear fuel performance and safety codes to provide improved predictions of fuel behavior. This solver is intended to provide boundary conditions and material properties for continuum transport calculations. There are several legitimate concerns with the use of existing commercial thermodynamic codes: 1) licensing entanglements associated with code distribution, 2) computational performance, and 3) limited capabilities of handling large multi-component systems of interest to the nuclear industry. The development of this solver is specifically aimed at addressing these concerns. In support of this goal, a new numerical algorithm for computing chemical equilibria is presented which is not based on the traditional steepest descent method or 'Gibbs energy minimization' technique. This new approach exploits fundamental principles of equilibrium thermodynamics, which simplifies the optimization equations. The chemical potentials of all species and phases in the system are constrained by the system chemical potentials, and the objective is to minimize the residuals of the mass balance equations. Several numerical advantages are achieved through this simplification, as described in this paper. (author)
Black Hole Thermodynamics in an Undergraduate Thermodynamics Course.
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
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.
INTEGRATED EXPLORATION OF GEOTHERMAL RESOURCES
A. B. Alkhasov; D. A. Аlkhasova; R. M. Aliyev; A. Sh. Ramazanov
2016-01-01
The aim. The aim is to develop the energy efficient technologies to explore hydro geothermal resources of different energy potential.Methods. Evaluation of the effectiveness of the proposed technologies has been carried out with the use of physical and mathematical, thermodynamic and optimization methods of calculation and the physical and chemical experimental research.Results. We propose the technology of integrated exploration of low-grade geothermal resources with the application of heat ...
Bonhivers, Jean-Christophe
is the first that considers the analysis of these degradations. The fundamental mechanism to reduce the heat consumption in an existing network has been made explicit; it is the basis of the developed method. The Bridge Method includes the definition of "a bridge", which is a set of modifications leading to heat reduction in a heat exchanger network. It is proven that, for a given set of streams, only bridges can lead to heat savings. The Bridge Method also includes (1) a global procedure for heat exchanger network retrofit, (2) a procedure to enumerate systematically the bridges, (3) "a network table" to easily evaluate them, and (4) an "energy transfer diagram" showing the effect of the two first principles of thermodynamics of energy conservation and degradation in industrial processes in order to identify energy savings opportunities. The Bridge Method can be used for the analysis of networks including several types of heat transfer, and site-wide analysis. The Bridge Method has been applied in case studies for retrofitting networks composed of indirect-contact heat exchangers, including the network of a kraft pulp mill, and also networks of direct-contact heat exchangers, including the hot water production system of a pulp mill. The method has finally been applied for the evaluation of a biorefinery process, alone or hosted in a kraft pulp mill. Results show that the use of the method significantly reduces the search space and leads to identification of the relevant solutions. The necessity of a bridge to reduce the inputs and outputs of a process is a consequence of the two first thermodynamics principles of energy conservation and increase in entropy. The concept of bridge alone can also be used as a tool for process analysis, and in numerical optimization-based approaches for energy integration.
Kinetic and thermodynamic analysis of the polymerization of polyurethanes by a rheological method
International Nuclear Information System (INIS)
Lucio, Beatriz; Fuente, José Luis de la
2016-01-01
Graphical abstract: - Highlights: • Kinetic and thermodynamic analysis for the formation of a functional polyurethane (PU) has been carried out. • Rheological parameters were used to obtain the profile of the resin's curing degree. • Kamal-Sourour autocatalytic kinetic model describes well this polyaddition reaction. • A deeper understanding of the mechanism of PU systems has been achieved. • This metallo-PU finds its application in the chemistry of advanced energetic materials. - Abstract: As part of an investigation into the mechanism and chemorheology of linear segmented polyurethane (PU) systems, this paper presents the kinetic and thermodynamic characterization of the reaction between an advanced functional metallo-polyol derivative of hydroxyl-terminated polybutadiene (HTPB), (ferrocenylbutyl)dimethylsilane grafted HTPB, and isophorone diisocyanate (IPDI). The evolution of viscoelastic properties, such as the storage modulus (G′), was recorded in bulk under isothermal conditions at four different temperatures between 50 and 80 °C, and a resin curing degree profile was obtained for this elastic modulus. The use of the Kamal-Sourour autocatalytic kinetic model was proposed, describing the overall curing process perfectly. All the kinetic and thermodynamic parameters, including reaction orders, kinetic constants and activation energy, were determined for the polyaddition reaction under study. A relevant autocatalysis effect, promoted by the urethane group, has been found. The isoconversion method was also used to analyze the variation of the global activation energy with conversion. The global activation energy increases slightly as the curing reaction proceeds with a maximum value reached at approximately 30% conversion. In addition, the Eyring parameters were calculated from the obtained kinetic data.
Kinetic and thermodynamic analysis of the polymerization of polyurethanes by a rheological method
Energy Technology Data Exchange (ETDEWEB)
Lucio, Beatriz; Fuente, José Luis de la, E-mail: fuentegj@inta.es
2016-02-10
Graphical abstract: - Highlights: • Kinetic and thermodynamic analysis for the formation of a functional polyurethane (PU) has been carried out. • Rheological parameters were used to obtain the profile of the resin's curing degree. • Kamal-Sourour autocatalytic kinetic model describes well this polyaddition reaction. • A deeper understanding of the mechanism of PU systems has been achieved. • This metallo-PU finds its application in the chemistry of advanced energetic materials. - Abstract: As part of an investigation into the mechanism and chemorheology of linear segmented polyurethane (PU) systems, this paper presents the kinetic and thermodynamic characterization of the reaction between an advanced functional metallo-polyol derivative of hydroxyl-terminated polybutadiene (HTPB), (ferrocenylbutyl)dimethylsilane grafted HTPB, and isophorone diisocyanate (IPDI). The evolution of viscoelastic properties, such as the storage modulus (G′), was recorded in bulk under isothermal conditions at four different temperatures between 50 and 80 °C, and a resin curing degree profile was obtained for this elastic modulus. The use of the Kamal-Sourour autocatalytic kinetic model was proposed, describing the overall curing process perfectly. All the kinetic and thermodynamic parameters, including reaction orders, kinetic constants and activation energy, were determined for the polyaddition reaction under study. A relevant autocatalysis effect, promoted by the urethane group, has been found. The isoconversion method was also used to analyze the variation of the global activation energy with conversion. The global activation energy increases slightly as the curing reaction proceeds with a maximum value reached at approximately 30% conversion. In addition, the Eyring parameters were calculated from the obtained kinetic data.
Thermodynamics a complete undergraduate course
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...
Coupling-parameter expansion in thermodynamic perturbation theory.
Ramana, A Sai Venkata; Menon, S V G
2013-02-01
An approach to the coupling-parameter expansion in the liquid state theory of simple fluids is presented by combining the ideas of thermodynamic perturbation theory and integral equation theories. This hybrid scheme avoids the problems of the latter in the two phase region. A method to compute the perturbation series to any arbitrary order is developed and applied to square well fluids. Apart from the Helmholtz free energy, the method also gives the radial distribution function and the direct correlation function of the perturbed system. The theory is applied for square well fluids of variable ranges and compared with simulation data. While the convergence of perturbation series and the overall performance of the theory is good, improvements are needed for potentials with shorter ranges. Possible directions for further developments in the coupling-parameter expansion are indicated.
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
Nonequilibrium thermodynamics of restricted Boltzmann machines
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.
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.
Variational discretization of the nonequilibrium thermodynamics of simple systems
Gay-Balmaz, François; Yoshimura, Hiroaki
2018-04-01
In this paper, we develop variational integrators for the nonequilibrium thermodynamics of simple closed systems. These integrators are obtained by a discretization of the Lagrangian variational formulation of nonequilibrium thermodynamics developed in (Gay-Balmaz and Yoshimura 2017a J. Geom. Phys. part I 111 169–93 Gay-Balmaz and Yoshimura 2017b J. Geom. Phys. part II 111 194–212) and thus extend the variational integrators of Lagrangian mechanics, to include irreversible processes. In the continuous setting, we derive the structure preserving property of the flow of such systems. This property is an extension of the symplectic property of the flow of the Euler–Lagrange equations. In the discrete setting, we show that the discrete flow solution of our numerical scheme verifies a discrete version of this property. We also present the regularity conditions which ensure the existence of the discrete flow. We finally illustrate our discrete variational schemes with the implementation of an example of a simple and closed system.
International Nuclear Information System (INIS)
Zaitsev, A I; Zaitseva, N E; Shimko, R Yu; Arutyunyan, N A; Dunaev, S F; Kraposhin, V S; Lam, Ha Thanh
2008-01-01
Thermodynamic properties of molten Al-Mn, Al-Cu and Al-Fe-Cu alloys in a wide temperature range of 1123-1878 K and the whole range of concentrations have been studied using the integral effusion method and Knudsen mass spectrometry. Thermodynamic functions of melts were described by the associated solution model. The possibility of icosahedral quasicrystal (i-QC) precipitation from liquid Al-Mn and Al-Cu-Fe alloys was found to be a consequence of the existence in liquid associates (clusters). A geometric model is suggested for the structure of associates in liquid
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...
M4FT-16LL080302052-Update to Thermodynamic Database Development and Sorption Database Integration
Energy Technology Data Exchange (ETDEWEB)
Zavarin, Mavrik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Glenn T. Seaborg Inst.. Physical and Life Sciences; Wolery, T. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Akima Infrastructure Services, LLC; Atkins-Duffin, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Global Security
2016-08-16
This progress report (Level 4 Milestone Number M4FT-16LL080302052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite Disposal R&D Work Package Number FT-16LL08030205. The focus of this research is the thermodynamic modeling of Engineered Barrier System (EBS) materials and properties and development of thermodynamic databases and models to evaluate the stability of EBS materials and their interactions with fluids at various physico-chemical conditions relevant to subsurface repository environments. The development and implementation of equilibrium thermodynamic models are intended to describe chemical and physical processes such as solubility, sorption, and diffusion.
Bregović, Nikola; Cindro, Nikola; Frkanec, Leo; Užarević, Krunoslav; Tomišić, Vladislav
2014-11-24
Complexation of dihydrogen phosphate by novel thiourea and urea receptors in acetonitrile and dimethyl sulfoxide was studied in detail by an integrated approach by using several methods (isothermal titration calorimetry, ESI-MS, and (1)H NMR and UV spectroscopy). Thermodynamic investigations into H2PO4(-) dimerisation, which is a process that has been frequently recognised, but rarely quantitatively described, were carried out as well. The corresponding equilibrium was taken into account in the anion-binding studies, which enabled reliable determination of the complexation thermodynamic quantities. In both solvents the thiourea derivatives exhibited considerably higher binding affinities with respect to those containing the urea moiety. In acetonitrile, 1:1 and 2:1 (anion/receptor) complexes formed, whereas in dimethyl sulfoxide only the significantly less stable complexes of 1:1 stoichiometry were detected. The solvent effects on the thermodynamic parameters of dihydrogen phosphate dimerisation and complexation reactions are discussed. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Integral equation methods for electromagnetics
Volakis, John
2012-01-01
This text/reference is a detailed look at the development and use of integral equation methods for electromagnetic analysis, specifically for antennas and radar scattering. Developers and practitioners will appreciate the broad-based approach to understanding and utilizing integral equation methods and the unique coverage of historical developments that led to the current state-of-the-art. In contrast to existing books, Integral Equation Methods for Electromagnetics lays the groundwork in the initial chapters so students and basic users can solve simple problems and work their way up to the mo
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.)
McCarty, J; Clark, A J; Copperman, J; Guenza, M G
2014-05-28
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k → 0 limit, c0. A numerical solution to the PRISM integral equations is used to determine c0, by adjusting the value of the effective hard sphere diameter, dHS, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.
Diverse methods for integrable models
Fehér, G.
2017-01-01
This thesis is centered around three topics, sharing integrability as a common theme. This thesis explores different methods in the field of integrable models. The first two chapters are about integrable lattice models in statistical physics. The last chapter describes an integrable quantum chain.
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.)
Thermodynamic analysis and numerical modeling of supercritical injection
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...
Zarghami, Zabihullah; Akbari, Ahmad; Latifi, Ali Mohammad; Amani, Mohammad Ali
2016-04-01
In this research, different generations of PAMAM-grafted chitosan as integrated biosorbents were successfully synthesized via step by step divergent growth approach of dendrimer. The synthesized products were utilized as adsorbents for heavy metals (Pb(2+) in this study) removing from aqueous solution and their reactive Pb(2+) removal potential was evaluated. The results showed that as-synthesized products with higher generations of dendrimer, have more adsorption capacity compared to products with lower generations of dendrimer and sole chitosan. Adsorption capacity of as-prepared product with generation 3 of dendrimer is 18times more than sole chitosan. Thermodynamic and kinetic studies were performed for understanding equilibrium data of the uptake capacity and kinetic rate uptake, respectively. Thermodynamic and kinetic studies showed that Langmuir isotherm model and pseudo second order kinetic model are more compatible for describing equilibrium data of the uptake capacity and kinetic rate of the Pb(2+) uptake, respectively. Copyright © 2016 Elsevier Ltd. All rights reserved.
Nonperturbative quark-gluon thermodynamics at finite density
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.
Method of core thermodynamic reliability determination in pressurized water reactors
Energy Technology Data Exchange (ETDEWEB)
Ackermann, G.; Horche, W. (Ingenieurhochschule Zittau (German Democratic Republic). Sektion Kraftwerksanlagenbau und Energieumwandlung)
1983-01-01
A statistical model appropriate to determine the thermodynamic reliability and the power-limiting parameter of PWR cores is described for cases of accidental transients. The model is compared with the hot channel model hitherto applied.
Analysis of thermodynamics of two-fuel power unit integrated with a carbon dioxide separation plant
Directory of Open Access Journals (Sweden)
Kotowicz Janusz
2014-12-01
Full Text Available The article presents the results of thermodynamic analysis of the supercritical coal-fired power plant with gross electrical output of 900 MW and a pulverized coal boiler. This unit is integrated with the absorption-based CO2 separation installation. The heat required for carrying out the desorption process, is supplied by the system with the gas turbine. Analyses were performed for two variants of the system. In the first case, in addition to the gas turbine there is an evaporator powered by exhaust gases from the gas turbine expander. The second expanded variant assumes the application of gas turbine combined cycle with heat recovery steam generator and backpressure steam turbine. The way of determining the efficiency of electricity generation and other defined indicators to assess the energy performance of the test block was showed. The size of the gas turbine system was chosen because of the need for heat for the desorption unit, taking the value of the heat demand 4 MJ/kg CO2. The analysis results obtained for the both variants of the installation with integrated CO2 separation plant were compared with the results of the analysis of the block where the separation is not conducted.
International Nuclear Information System (INIS)
Hernandez, L.F.
1998-01-01
The technologies developed from 1973 on rational use, conservation and efficiency in the use of energy updated in a framework of sustain ability energetic and environment protection, it has not taken into account the concepts of quality of energy within of any energetic system (Source - Technology - Final Use), neither the favorable economic and technical implications of adopting the concepts of the Exergy and of exegetic efficiency, derivatives from the Second Law of the Thermodynamic, those which should be included as methods in the environmental and economic technical evaluations of an energetic system. This article presents the basic development of the concepts referenced from the Zero Law of the Thermodynamic, illustrating with examples the advantages to incorporate them as valuation and comparison parameters
Thermodynamic Bethe Ansatz for the Spin-1/2 Staggered XXZ- Model
Mkhitaryan, V. V.; Sedrakyan, A. G.
2003-01-01
We develop the technique of Thermodynamic Bethe Ansatz to investigate the ground state and the spectrum in the thermodynamic limit of the staggered $XXZ$ models proposed recently as an example of integrable ladder model. This model appeared due to staggered inhomogeneity of the anisotropy parameter $\\Delta$ and the staggered shift of the spectral parameter. We give the structure of ground states and lowest lying excitations in two different phases which occur at zero temperature.
Method of core thermodynamic reliability determination in pressurized water reactors
International Nuclear Information System (INIS)
Ackermann, G.; Horche, W.
1983-01-01
A statistical model appropriate to determine the thermodynamic reliability and the power-limiting parameter of PWR cores is described for cases of accidental transients. The model is compared with the hot channel model hitherto applied. (author)
Thermodynamic database for proteins: features and applications.
Gromiha, M Michael; Sarai, Akinori
2010-01-01
We have developed a thermodynamic database for proteins and mutants, ProTherm, which is a collection of a large number of thermodynamic data on protein stability along with the sequence and structure information, experimental methods and conditions, and literature information. This is a valuable resource for understanding/predicting the stability of proteins, and it can be accessible at http://www.gibk26.bse.kyutech.ac.jp/jouhou/Protherm/protherm.html . ProTherm has several features including various search, display, and sorting options and visualization tools. We have analyzed the data in ProTherm to examine the relationship among thermodynamics, structure, and function of proteins. We describe the progress on the development of methods for understanding/predicting protein stability, such as (i) relationship between the stability of protein mutants and amino acid properties, (ii) average assignment method, (iii) empirical energy functions, (iv) torsion, distance, and contact potentials, and (v) machine learning techniques. The list of online resources for predicting protein stability has also been provided.
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.
Thermodynamics of micellization from heat-capacity measurements.
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.
Rational extended thermodynamics
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...
Gravitational entropy and thermodynamics away from the horizon
Energy Technology Data Exchange (ETDEWEB)
Brustein, Ram, E-mail: ramyb@bgu.ac.il [Department of Physics, Ben-Gurion University, Beer-Sheva 84105 (Israel); CAS, Ludwig-Maximilians-Universitaet Muenchen, 80333 Muenchen (Germany); Medved, A.J.M., E-mail: j.medved@ru.ac.za [Department of Physics and Electronics, Rhodes University, Grahamstown 6140 (South Africa)
2012-08-29
We define, by an integral of geometric quantities over a spherical shell of arbitrary radius, an invariant gravitational entropy. This definition relies on defining a gravitational energy and pressure, and it reduces at the horizon of both black branes and black holes to Wald's Noether charge entropy. We support the thermodynamic interpretation of the proposed entropy by showing that, for some cases, the field theory duals of the entropy, energy and pressure are the same as the corresponding quantities in the field theory. In this context, the Einstein equations are equivalent to the field theory thermodynamic relation TdS=dE+PdV supplemented by an equation of state.
International Nuclear Information System (INIS)
Yuksel, Yunus Emre; Ozturk, Murat; Dincer, Ibrahim
2016-01-01
Highlights: • Development of a novel solar energy based system for multigenaration applications. • Evaluation of the exergy efficiency and destruction rate in each system component. • Investigation of the varying operating conditions on the system performance. • Evaluation of complete parametric studies and performance analysis of the system. - Abstract: In this paper, a novel solar energy based multigeneration system for producing electricity, hydrogen, hot water, heating and cooling is presented and analyzed thermodynamically for potential applications. The energy and exergy analyses are conducted for entire system and its sub-systems, which are a parabolic trough collector system, a double-stage organic Rankine cycle, a proton exchange membrane electrolyzer, a PEM fuel cycle and a quadruple effect absorption cooling system. The parametric studies are performed in order to indicate the impacts of some key indicators on the integrated system performance. These analyses are simulated by using the Engineering Equation Solver software. The results show that the increase in ambient temperature increases the exergetic coefficient performance of the Quadruple Effect Absorption Cooling System. In addition, the increase in solar intensity, temperature of absorber pipes inner surface and concentration of ammonia in working fluid mixture has the positive effect on produced electricity from the expanders and turbine, and hydrogen from the PEM electrolyzer. According to exergy analyses, the largest exergy destruction rates are obtained in the parabolic trough collector, PEM fuel cell and turbine. Therefore, any improvements in these components would lead to a better efficiency of the integrated system.
Classical and statistical thermodynamics
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.
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
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
A numerical integration-based yield estimation method for integrated circuits
International Nuclear Information System (INIS)
Liang Tao; Jia Xinzhang
2011-01-01
A novel integration-based yield estimation method is developed for yield optimization of integrated circuits. This method tries to integrate the joint probability density function on the acceptability region directly. To achieve this goal, the simulated performance data of unknown distribution should be converted to follow a multivariate normal distribution by using Box-Cox transformation (BCT). In order to reduce the estimation variances of the model parameters of the density function, orthogonal array-based modified Latin hypercube sampling (OA-MLHS) is presented to generate samples in the disturbance space during simulations. The principle of variance reduction of model parameters estimation through OA-MLHS together with BCT is also discussed. Two yield estimation examples, a fourth-order OTA-C filter and a three-dimensional (3D) quadratic function are used for comparison of our method with Monte Carlo based methods including Latin hypercube sampling and importance sampling under several combinations of sample sizes and yield values. Extensive simulations show that our method is superior to other methods with respect to accuracy and efficiency under all of the given cases. Therefore, our method is more suitable for parametric yield optimization. (semiconductor integrated circuits)
A numerical integration-based yield estimation method for integrated circuits
Energy Technology Data Exchange (ETDEWEB)
Liang Tao; Jia Xinzhang, E-mail: tliang@yahoo.cn [Key Laboratory of Ministry of Education for Wide Bandgap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi' an 710071 (China)
2011-04-15
A novel integration-based yield estimation method is developed for yield optimization of integrated circuits. This method tries to integrate the joint probability density function on the acceptability region directly. To achieve this goal, the simulated performance data of unknown distribution should be converted to follow a multivariate normal distribution by using Box-Cox transformation (BCT). In order to reduce the estimation variances of the model parameters of the density function, orthogonal array-based modified Latin hypercube sampling (OA-MLHS) is presented to generate samples in the disturbance space during simulations. The principle of variance reduction of model parameters estimation through OA-MLHS together with BCT is also discussed. Two yield estimation examples, a fourth-order OTA-C filter and a three-dimensional (3D) quadratic function are used for comparison of our method with Monte Carlo based methods including Latin hypercube sampling and importance sampling under several combinations of sample sizes and yield values. Extensive simulations show that our method is superior to other methods with respect to accuracy and efficiency under all of the given cases. Therefore, our method is more suitable for parametric yield optimization. (semiconductor integrated circuits)
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.
Heading in the right direction: thermodynamics-based network analysis and pathway engineering.
Ataman, Meric; Hatzimanikatis, Vassily
2015-12-01
Thermodynamics-based network analysis through the introduction of thermodynamic constraints in metabolic models allows a deeper analysis of metabolism and guides pathway engineering. The number and the areas of applications of thermodynamics-based network analysis methods have been increasing in the last ten years. We review recent applications of these methods and we identify the areas that such analysis can contribute significantly, and the needs for future developments. We find that organisms with multiple compartments and extremophiles present challenges for modeling and thermodynamics-based flux analysis. The evolution of current and new methods must also address the issues of the multiple alternatives in flux directionalities and the uncertainties and partial information from analytical methods. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.
Thermodynamic assessment of the zirconia-urania system
International Nuclear Information System (INIS)
Yashima, Masatomo; Koura, Toshiaki; Du, Y.; Yoshimura, Masahiro
1996-01-01
An optimal thermodynamic data set for the zirconia-urania system is devaluated by the CALPHAD (CALculation of PHAse Diagrams) method. A regular solution model is applied to all phases of the cubic, tetragonal, and monoclinic solid solutions and the liquid. Comparisons between calculated and measured phase diagrams show that most of the experimental information is satisfactorily accounted for by thermodynamic calculations
Nonequilibrium statistical mechanics ensemble method
Eu, Byung Chan
1998-01-01
In this monograph, nonequilibrium statistical mechanics is developed by means of ensemble methods on the basis of the Boltzmann equation, the generic Boltzmann equations for classical and quantum dilute gases, and a generalised Boltzmann equation for dense simple fluids The theories are developed in forms parallel with the equilibrium Gibbs ensemble theory in a way fully consistent with the laws of thermodynamics The generalised hydrodynamics equations are the integral part of the theory and describe the evolution of macroscopic processes in accordance with the laws of thermodynamics of systems far removed from equilibrium Audience This book will be of interest to researchers in the fields of statistical mechanics, condensed matter physics, gas dynamics, fluid dynamics, rheology, irreversible thermodynamics and nonequilibrium phenomena
Diagram analysis of the Hubbard model: Stationarity property of the thermodynamic potential
International Nuclear Information System (INIS)
Moskalenko, V. A.; Dohotaru, L. A.; Cebotari, I. D.
2010-01-01
The diagram approach proposed many years ago for the strongly correlated Hubbard model is developed with the aim to analyze the thermodynamic potential properties. A new exact relation between renormalized quantities such as the thermodynamic potential, the one-particle propagator, and the correlation function is established. This relation contains an additional integration of the one-particle propagator with respect to an auxiliary constant. The vacuum skeleton diagrams constructed from the irreducible Green's functions and tunneling propagator lines are determined and a special functional is introduced. The properties of this functional are investigated and its relation to the thermodynamic potential is established. The stationarity property of this functional with respect to first-order variations of the correlation function is demonstrated; as a consequence, the stationarity property of the thermodynamic potential is proved.
International Nuclear Information System (INIS)
Burande, Chandrakant S.; Bhalekar, Anil A.
2005-01-01
The thermodynamic stability of a few representative elementary chemical reactions proceeding at finite rates has been investigated using the recently proposed thermodynamic Lyapunov function and following the steps of Lyapunov's second method (also termed as the direct method) of stability of motion. The thermodynamic Lyapunov function; L s , used herein is the excess rate of entropy production in the thermodynamic perturbation space, which thereby inherits the dictates of the second law of thermodynamics. This Lyapunov function is not the same as the excess entropy rate that one encounters in thermodynamic (irreversible) literature. The model chemical conversions studied in this presentation are A+B→v x X and A+B↔ν x X. For the sake of simplicity, the thermal effects of chemical reactions have been considered as not adding to the perturbation as our main aim was to demonstrate how one should use systematically the proposed thermodynamic Lyapunov function following the steps of Lyapunov's second method of stability of motion. The domains of thermodynamic stability under the constantly acting small disturbances, thermodynamic asymptotic stability and thermodynamic instability in these model systems get established
German activities towards a thermodynamic reference data base
Energy Technology Data Exchange (ETDEWEB)
Herbert, H.J.; Hagemann, S. [Gesellschaft fuer Anlagen- und Reaktorsicherheit mbH (GRS), Braunschweig (Germany); Brendler, V. [Forschungszentrum Rossendorf, Institut fur Radiochemie, Dresden (Germany); Marquardt, Ch. [Forschungszentrum Karlsruhe, Institut fur Nukleare Entsorgung, Karlsruhe (Germany); Voigt, W. [Technische Univ. Bergakademie Freiberg, Freiberg (Germany); Wilhelm, S. [Colenco Power Engineering, Baden (Switzerland)
2006-07-01
Leading research centres in the field of radioactive waste disposal in Germany have decided to combine their efforts in order to achieve a common goal, the development of a comprehensive and consistent thermodynamic reference database. All the thermodynamic data needed for the modelling of geochemical near- and far field processes in the geological media for high level waste repositories presently under discussion in Germany (salt, clay, granite) shall be collected and qualified in a single database. The partners participating in the project are a group of experts, who are generating, collecting and evaluating thermodynamic data of all relevant radionuclides and matrix elements according to uniform previously established and internationally accepted criteria. Special attention will be given to complete documentation and traceability of all data entries in the database. Existing data from international databases such as those of NEA, NAGRA, YMP will be integrated. Ion interaction coefficients (SIT, Pitzer) needed for modelling in a high saline environment will be included also. (authors)
German activities towards a thermodynamic reference data base
International Nuclear Information System (INIS)
Herbert, H.J.; Hagemann, S.; Brendler, V.; Marquardt, Ch.; Voigt, W.; Wilhelm, S.
2006-01-01
Leading research centres in the field of radioactive waste disposal in Germany have decided to combine their efforts in order to achieve a common goal, the development of a comprehensive and consistent thermodynamic reference database. All the thermodynamic data needed for the modelling of geochemical near- and far field processes in the geological media for high level waste repositories presently under discussion in Germany (salt, clay, granite) shall be collected and qualified in a single database. The partners participating in the project are a group of experts, who are generating, collecting and evaluating thermodynamic data of all relevant radionuclides and matrix elements according to uniform previously established and internationally accepted criteria. Special attention will be given to complete documentation and traceability of all data entries in the database. Existing data from international databases such as those of NEA, NAGRA, YMP will be integrated. Ion interaction coefficients (SIT, Pitzer) needed for modelling in a high saline environment will be included also. (authors)
Khavrutskii, Ilja V; Wallqvist, Anders
2010-11-09
This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with Hamiltonian Replica Exchange (HREX), the SR-TI variant can deliver enhanced sampling in select degrees of freedom. The utility of the SR-TI variant is demonstrated in calculations of relative solvation free energies for a series of benzene derivatives with increasing complexity. Noteworthy, the SR-TI variant with the HREX option provides converged results in a challenging case of an amide molecule with a high (13-15 kcal/mol) barrier for internal cis/trans interconversion using simulation times of only 1 to 4 ns.
Random Numbers and Monte Carlo Methods
Scherer, Philipp O. J.
Many-body problems often involve the calculation of integrals of very high dimension which cannot be treated by standard methods. For the calculation of thermodynamic averages Monte Carlo methods are very useful which sample the integration volume at randomly chosen points. After summarizing some basic statistics, we discuss algorithms for the generation of pseudo-random numbers with given probability distribution which are essential for all Monte Carlo methods. We show how the efficiency of Monte Carlo integration can be improved by sampling preferentially the important configurations. Finally the famous Metropolis algorithm is applied to classical many-particle systems. Computer experiments visualize the central limit theorem and apply the Metropolis method to the traveling salesman problem.
Investigation methods for the determination of thermodynamic properties of lithium alloys
International Nuclear Information System (INIS)
Sommer, F.
1981-01-01
For the determination of thermodynamic properties of the highly reactive lithium alloys, during the last years a number of measuring methods, especially apt for the investigation of these systems, have been developed. The most important measuring arrangements are presented in regard to their manner of function and their technical applicability for the measurements. Among these devices are high temperature calorimeters for the determination of mixing enthalpies of liquid alloys, whilst the formation enthalpies of intermetallic compounds can be determined using a suitable solution calorimeter. Heat contents measurements using a drop calorimeter are resulting in the determination of specific heats, of the enthalpy of fusion and of the temperature dependence of the mixing enthalpy. The Gibbs free enthalpy of mixing of lithium alloys can successfully be determined using suitable galvanic cells. (orig.)
Modern Thermodynamics with Statistical Mechanics
Helrich, Carl S
2009-01-01
With the aim of presenting thermodynamics in as simple and as unified a form as possible, this textbook starts with an introduction to the first and second laws and then promptly addresses the complete set of the potentials in a subsequent chapter and as a central theme throughout. Before discussing modern laboratory measurements, the book shows that the fundamental quantities sought in the laboratory are those which are required for determining the potentials. Since the subjects of thermodynamics and statistical mechanics are a seamless whole, statistical mechanics is treated as integral part of the text. Other key topics such as irreversibility, the ideas of Ilya Prigogine, chemical reaction rates, equilibrium of heterogeneous systems, and transition-state theory serve to round out this modern treatment. An additional chapter covers quantum statistical mechanics due to active current research in Bose-Einstein condensation. End-of-chapter exercises, chapter summaries, and an appendix reviewing fundamental pr...
Thermodynamics parameters of nano-Ni/PS composites prepared by in situ polymerization method
International Nuclear Information System (INIS)
Liao Qilong; Xiong Jie; Ning Haixia
2011-01-01
Spherical nickel nanoparticles with about 75∼200 nm in size were obtained by a liquid reduction method. The nickel nanoparticles/PS composites were synthesized via in situ polymerization method. XRD, FTIR, SEM and TG-DSC were respectively used to measure the properties of nickel nanoparticles, the microstructure of as-prepared composites samples, the distribution of nickel nanoparticles in PS and the thermodynamic parameters of as-prepared composites. The results show that the nickel nanoparticles will enhance the glass transition temperature of nano-Ni/PS composites. The enthalpy of composites is heightened by increasing of doping dose, and it reaches the top when the doping dose is from 1% to 2%. The specific heat of the composites will reduce with the doping dose of nickel nanoparticles increasing. (authors)
International Nuclear Information System (INIS)
Morandin, Matteo; Maréchal, François; Mercangöz, Mehmet; Buchter, Florian
2012-01-01
The interest in large scale electricity storage (ES) with discharging time longer than 1 h and nominal power greater than 1 MW, is increasing worldwide as the increasing share of renewable energy, typically solar and wind energy, imposes severe load management issues. Thermo-electrical energy storage (TEES) based on thermodynamic cycles is currently under investigation at ABB corporate research as an alternative solution to pump hydro and compressed air energy storage. TEES is based on the conversion of electricity into thermal energy during charge by means of a heat pump and on the conversion of thermal energy into electricity during discharge by means of a thermal engine. The synthesis and the thermodynamic optimization of a TEES system based on hot water, ice storage and transcritical CO 2 cycles, is discussed in two papers. In this first paper a methodology for the conceptual design of a TEES system based on the analysis of the thermal integration between charging and discharging cycles through Pinch Analysis tools is introduced. According to such methodology, the heat exchanger network and temperatures and volumes of storage tanks are not defined a priori but are determined after the cycle parameters are optimized. For this purpose a heuristic procedure based on the interpretation of the composite curves obtained by optimizing the thermal integration between the cycles was developed. Such heuristic rules were implemented in a code that allows finding automatically the complete system design for given values of the intensive parameters of the charging and discharging cycles only. A base case system configuration is introduced and the results of its thermodynamic optimization are discussed here. A maximum roundtrip efficiency of 60% was obtained for the base case configuration assuming turbomachinery and heat exchanger performances in line with indications from manufacturers. -- Highlights: ► Energy storage based on water, ice, and transcritical CO 2 cycles is
First principles thermodynamics of alloys
International Nuclear Information System (INIS)
Ducastelle, F.
1993-01-01
We present a brief report on the methods of solid state physics (electronic structure, statistical thermodynamics) that allow us to discuss the phase stability of alloys and to determine their phase diagrams. (orig.)
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)
Methods for quantifying T cell receptor binding affinities and thermodynamics
Piepenbrink, Kurt H.; Gloor, Brian E.; Armstrong, Kathryn M.; Baker, Brian M.
2013-01-01
αβ T cell receptors (TCRs) recognize peptide antigens bound and presented by class I or class II major histocompatibility complex (MHC) proteins. Recognition of a peptide/MHC complex is required for initiation and propagation of a cellular immune response, as well as the development and maintenance of the T cell repertoire. Here we discuss methods to quantify the affinities and thermodynamics of interactions between soluble ectodomains of TCRs and their peptide/MHC ligands, focusing on titration calorimetry, surface plasmon resonance, and fluorescence anisotropy. As TCRs typically bind ligand with weak-to-moderate affinities, we focus the discussion on means to enhance the accuracy and precision of low affinity measurements. In addition to further elucidating the biology of the T cell mediated immune response, more reliable low affinity measurements will aid with more probing studies with mutants or altered peptides that can help illuminate the physical underpinnings of how TCRs achieve their remarkable recognition properties. PMID:21609868
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
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...
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
Thermodynamically Consistent Algorithms for the Solution of Phase-Field Models
Vignal, Philippe
2016-01-01
of thermodynamically consistent algorithms for time integration of phase-field models. The first part of this thesis focuses on an energy-stable numerical strategy developed for the phase-field crystal equation. This model was put forward to model microstructure
Holographic free energy and thermodynamic geometry
Ghorai, Debabrata; Gangopadhyay, Sunandan
2016-12-01
We obtain the free energy and thermodynamic geometry of holographic superconductors in 2+1 dimensions. The gravitational theory in the bulk dual to this 2+1-dimensional strongly coupled theory lives in the 3+1 dimensions and is that of a charged AdS black hole together with a massive charged scalar field. The matching method is applied to obtain the nature of the fields near the horizon using which the holographic free energy is computed through the gauge/gravity duality. The critical temperature is obtained for a set of values of the matching point of the near horizon and the boundary behaviour of the fields in the probe limit approximation which neglects the back reaction of the matter fields on the background spacetime geometry. The thermodynamic geometry is then computed from the free energy of the boundary theory. From the divergence of the thermodynamic scalar curvature, the critical temperature is obtained once again. We then compare this result for the critical temperature with that obtained from the matching method.
Holographic free energy and thermodynamic geometry
International Nuclear Information System (INIS)
Ghorai, Debabrata; Gangopadhyay, Sunandan
2016-01-01
We obtain the free energy and thermodynamic geometry of holographic superconductors in 2 + 1 dimensions. The gravitational theory in the bulk dual to this 2 + 1-dimensional strongly coupled theory lives in the 3 + 1 dimensions and is that of a charged AdS black hole together with a massive charged scalar field. The matching method is applied to obtain the nature of the fields near the horizon using which the holographic free energy is computed through the gauge/gravity duality. The critical temperature is obtained for a set of values of the matching point of the near horizon and the boundary behaviour of the fields in the probe limit approximation which neglects the back reaction of the matter fields on the background spacetime geometry. The thermodynamic geometry is then computed from the free energy of the boundary theory. From the divergence of the thermodynamic scalar curvature, the critical temperature is obtained once again. We then compare this result for the critical temperature with that obtained from the matching method. (orig.)
Holographic free energy and thermodynamic geometry
Energy Technology Data Exchange (ETDEWEB)
Ghorai, Debabrata [S.N. Bose National Centre for Basic Sciences, Kolkata (India); Gangopadhyay, Sunandan [Indian Institute of Science Education and Research, Kolkata, Nadia (India); West Bengal State University, Department of Physics, Barasat (India); Inter University Centre for Astronomy and Astrophysics, Pune (India)
2016-12-15
We obtain the free energy and thermodynamic geometry of holographic superconductors in 2 + 1 dimensions. The gravitational theory in the bulk dual to this 2 + 1-dimensional strongly coupled theory lives in the 3 + 1 dimensions and is that of a charged AdS black hole together with a massive charged scalar field. The matching method is applied to obtain the nature of the fields near the horizon using which the holographic free energy is computed through the gauge/gravity duality. The critical temperature is obtained for a set of values of the matching point of the near horizon and the boundary behaviour of the fields in the probe limit approximation which neglects the back reaction of the matter fields on the background spacetime geometry. The thermodynamic geometry is then computed from the free energy of the boundary theory. From the divergence of the thermodynamic scalar curvature, the critical temperature is obtained once again. We then compare this result for the critical temperature with that obtained from the matching method. (orig.)
Thermodynamics of Bioreactions.
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.
Automatic numerical integration methods for Feynman integrals through 3-loop
International Nuclear Information System (INIS)
De Doncker, E; Olagbemi, O; Yuasa, F; Ishikawa, T; Kato, K
2015-01-01
We give numerical integration results for Feynman loop diagrams through 3-loop such as those covered by Laporta [1]. The methods are based on automatic adaptive integration, using iterated integration and extrapolation with programs from the QUADPACK package, or multivariate techniques from the ParInt package. The Dqags algorithm from QuadPack accommodates boundary singularities of fairly general types. PARINT is a package for multivariate integration layered over MPI (Message Passing Interface), which runs on clusters and incorporates advanced parallel/distributed techniques such as load balancing among processes that may be distributed over a network of nodes. Results are included for 3-loop self-energy diagrams without IR (infra-red) or UV (ultra-violet) singularities. A procedure based on iterated integration and extrapolation yields a novel method of numerical regularization for integrals with UV terms, and is applied to a set of 2-loop self-energy diagrams with UV singularities. (paper)
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.
An integrated computational tool for precipitation simulation
Cao, W.; Zhang, F.; Chen, S.-L.; Zhang, C.; Chang, Y. A.
2011-07-01
Computer aided materials design is of increasing interest because the conventional approach solely relying on experimentation is no longer viable within the constraint of available resources. Modeling of microstructure and mechanical properties during precipitation plays a critical role in understanding the behavior of materials and thus accelerating the development of materials. Nevertheless, an integrated computational tool coupling reliable thermodynamic calculation, kinetic simulation, and property prediction of multi-component systems for industrial applications is rarely available. In this regard, we are developing a software package, PanPrecipitation, under the framework of integrated computational materials engineering to simulate precipitation kinetics. It is seamlessly integrated with the thermodynamic calculation engine, PanEngine, to obtain accurate thermodynamic properties and atomic mobility data necessary for precipitation simulation.
International Nuclear Information System (INIS)
Udovskij, A.L.; Karpushkin, V.N.; Nikishina, E.A.
1991-01-01
Method of non-interacting thermodynamic calculation of state diagram of binary systems contacting p disordered phases with variable composition and q phases with constant composition for (p, q) ≤ 10 case is developed. Determination of all possible solutions of phase equilibrium equations is realized in the method. Certain application examples of computer-realized method of T-x thermodynamic calculation using PC for Cr-W, Ni-W, Ni-Al, Ni-Re binary systems are given
An introduction to equilibrium thermodynamics
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.
Thermodynamics of Lovelock-Lifshitz black branes
International Nuclear Information System (INIS)
Dehghani, M. H.; Mann, R. B.
2010-01-01
We investigate the thermodynamics of Lovelock-Lifshitz black branes. We begin by introducing the finite action of third order Lovelock gravity in the presence of a massive vector field for a flat boundary, and use it to compute the energy density of these black branes. Using the field equations, we find a conserved quantity along the r coordinate that relates the metric parameters at the horizon and at infinity. Remarkably, though the subleading large-r behavior of Lovelock-Lifshitz black branes differs substantively from their Einsteinian Lifshitz counterparts, we find that the relationship between the energy density, temperature, and entropy density is unchanged from Einsteinian gravity. Using the first law of thermodynamics to obtain the relationship between entropy and temperature, we find that it too is the same as the Einsteinian case, apart from a constant of integration that depends on the Lovelock coefficients.
Two-temperature thermodynamic and transport properties of SF6–Cu plasmas
International Nuclear Information System (INIS)
Wu, Yi; Chen, Zhexin; Yang, Fei; Rong, Mingzhe; Sun, Hao; Cressault, Yann; Murphy, Anthony B; Guo, Anxiang; Liu, Zirui
2015-01-01
SF 6 and Cu are widely adopted in electrical equipment as a dielectric medium and for conductive components, respectively. SF 6 –Cu plasmas are frequently formed, particularly in high-voltage circuit breaker arcs and fault current arcs, due to erosion of the Cu components. In this paper, calculated values of the thermodynamic and transport properties of plasmas in SF 6 –Cu mixtures are presented for both thermal equilibrium and non-equilibrium conditions. The composition is determined by the two-temperature Saha equation and Guldberg–Waage equation in the form derived by van de Sanden. The composition and the thermodynamic properties are evaluated through a classical statistical mechanics approach. For the transport coefficients, the simplified Chapman–Enskog method developed by Devoto, which decouples the electrons and heavy species, has been applied using the most recent collision integrals. The thermodynamic and transport properties are calculated for different electron temperatures (300–40 000 K), ratios of electron to heavy-species temperature (1–10), pressures (0.1–10 atm) and copper molar proportions (0–50%). It is found that deviations from thermal equilibrium strongly affect the thermodynamic and transport properties of the SF 6 –Cu plasmas. Further, the presence of copper has different effects on some of the properties for plasmas in and out of thermal equilibrium. The main reason for these changes is that dissociation reactions are delayed for non-thermal equilibrium plasmas, which in turn influences the ionization reactions that occur. (paper)
Mathematical foundations of thermodynamics
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
Directory of Open Access Journals (Sweden)
S. Watanabe
2008-01-01
Full Text Available Vapor production in cavitation extracts the latent heat of evaporation from the surrounding liquid, which decreases the local temperature, and hence the local vapor pressure in the vicinity of cavity. This is called thermodynamic/thermal effect of cavitation and leads to the good suction performance of cryogenic turbopumps. We have already established the simple analysis of partially cavitating flow with the thermodynamic effect, where the latent heat extraction and the heat transfer between the cavity and the ambient fluid are taken into account. In the present study, we carry out the analysis for cavitating inducer and compare it with the experimental data available from literatures using Freon R-114 and liquid nitrogen. It is found that the present analysis can simulate fairly well the thermodynamic effect of cavitation and some modification of the analysis considering the real fluid properties, that is, saturation characteristic, is favorable for more qualitative agreement.
Thermodynamics of Radiation Modes
Pina, Eduardo; de la Selva, Sara Maria Teresa
2010-01-01
We study the equilibrium thermodynamics of the electromagnetic radiation in a cavity of a given volume and temperature. We found three levels of description, the thermodynamics of one mode, the thermodynamics of the distribution of frequencies in a band by summing over the frequencies in it and the global thermodynamics by summing over all the…
A New Perspective on Thermodynamics
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
A self-consistent model for thermodynamics of multicomponent solid solutions
Czech Academy of Sciences Publication Activity Database
Svoboda, Jiří; Fischer, F. D.
2016-01-01
Roč. 123, OCT (2016), s. 154-157 ISSN 1359-6462 R&D Projects: GA ČR(CZ) GA15-06390S Institutional support: RVO:68081723 Keywords : Thermodynamics * Bonding * Analytical methods Subject RIV: BJ - Thermodynamics Impact factor: 3.747, year: 2016
The thermodynamics of simple materials with fading memory
Day, William Alan
1972-01-01
This Tract gives an account of certain recent attempts to construct a satisfactory theory of thermodynamics for materials which have a memory for the past. Naturally it draws heavily on the writings of those who have made significant contributions to the field. I am particularly grateful to Professor C. A. Truesdell of The lohns Hopkins University for his invitation to write the Tract and to Professor A. E. Green of Oxford for his comments on various parts of the manuscript. Hertford College, Oxford December 1971 W. A. Day Contents Introduction 1 Chapter 1 Preliminaries 5 1. 1 Vector and Tensor Analysis. 5 1. 2 Paths and Line Integrals . 7 1. 3 Kinematics and the Balance Laws 11 1. 4 Simple Materials with Memory 15 21 Chapter 2 A Theory of Thermodynamics . 2. 1 Processes. 21 2. 2 The Thermodynamic Inequality . 23 2. 3 Heat Conduction Inequalities . 24 2. 4 The Conversion of Heat into Mechanical Work 27 31 The Construction of the Entropy Chapter 3 The Clausius Inequality 31 3. 1 3. 2 Fading Memory . 34 3. 3 Th...
Thermodynamics of de Sitter black holes: Thermal cosmological constant
International Nuclear Information System (INIS)
Sekiwa, Y.
2006-01-01
We study the thermodynamic properties associated with the black hole event horizon and the cosmological horizon for black hole solutions in asymptotically de Sitter spacetimes. We examine thermodynamics of these horizons on the basis of the conserved charges according to Teitelboim's method. In particular, we have succeeded in deriving the generalized Smarr formula among thermodynamical quantities in a simple and natural way. We then show that cosmological constant must decrease when one takes into account the quantum effect. These observations have been obtained if and only if the cosmological constant plays the role of a thermodynamical state variable. We also touch upon the relation between inflation of our universe and a phase transition of black holes
Introduction to applied thermodynamics
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
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
ThermoCycle: A Modelica library for the simulation of thermodynamic systems
DEFF Research Database (Denmark)
Quoilin, Sylvain; Desideri, Adriano; Wronski, Jorrit
2014-01-01
This paper presents the results of an on-going project to develop ThermoCycle, an open Modelica library for the simulation of low-capacity thermodynamic cycles and thermal systems. Special attention is paid to robustness and simulation speed since dynamic simulations are often limited by numerical...... constraints and failures, either during initialization or during integration. Furthermore, the use of complex equations of state (EOS) to compute thermodynamic properties significantly decreases the simulation speed. In this paper, the approach adopted in the library to overcome these challenges is presented...
Thermodynamic analysis of a pulse tube engine
International Nuclear Information System (INIS)
Moldenhauer, Stefan; Thess, André; Holtmann, Christoph; Fernández-Aballí, Carlos
2013-01-01
Highlights: ► Numerical model of the pulse tube engine process. ► Proof that the heat transfer in the pulse tube is out of phase with the gas velocity. ► Proof that a free piston operation is possible. ► Clarifying the thermodynamic working principle of the pulse tube engine. ► Studying the influence of design parameters on the engine performance. - Abstract: The pulse tube engine is an innovative simple heat engine based on the pulse tube process used in cryogenic cooling applications. The working principle involves the conversion of applied heat energy into mechanical power, thereby enabling it to be used for electrical power generation. Furthermore, this device offers an opportunity for its wide use in energy harvesting and waste heat recovery. A numerical model has been developed to study the thermodynamic cycle and thereby help to design an experimental engine. Using the object-oriented modeling language Modelica, the engine was divided into components on which the conservation equations for mass, momentum and energy were applied. These components were linked via exchanged mass and enthalpy. The resulting differential equations for the thermodynamic properties were integrated numerically. The model was validated using the measured performance of a pulse tube engine. The transient behavior of the pulse tube engine’s underlying thermodynamic properties could be evaluated and studied under different operating conditions. The model was used to explore the pulse tube engine process and investigate the influence of design parameters.
Thermodynamics of bread baking: A two-state model
Zürcher, Ulrich
2014-03-01
Bread baking can be viewed as a complex physico-chemical process. It is governed by transport of heat and is accompanied by changes such as gelation of starch, the expansion of air cells within dough, and others. We focus on the thermodynamics of baking and investigate the heat flow through dough and find that the evaporation of excess water in dough is the rate-limiting step. We consider a simplified one-dimensional model of bread, treating the excess water content as a two-state variable that is zero for baked bread and a fixed constant for unbaked dough. We arrive at a system of coupled, nonlinear ordinary differential equations, which are solved using a standard Runge-Kutta integration method. The calculated baking times are consistent with common baking experience.
Integral Equation Methods for Electromagnetic and Elastic Waves
Chew, Weng; Hu, Bin
2008-01-01
Integral Equation Methods for Electromagnetic and Elastic Waves is an outgrowth of several years of work. There have been no recent books on integral equation methods. There are books written on integral equations, but either they have been around for a while, or they were written by mathematicians. Much of the knowledge in integral equation methods still resides in journal papers. With this book, important relevant knowledge for integral equations are consolidated in one place and researchers need only read the pertinent chapters in this book to gain important knowledge needed for integral eq
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
Microcomputer Calculation of Thermodynamic Properties from Molecular Parameters of Gases.
Venugopalan, Mundiyath
1990-01-01
Described in this article is a problem-solving activity which integrates the application of microcomputers with the learning of physical chemistry. Students use the program with spectroscopic data to calculate the thermodynamic properties and compare them with the values from the thermochemical tables. (Author/KR)
Directory of Open Access Journals (Sweden)
Umberto Lucia
2015-03-01
Full Text Available The interest in designing nanosystems is continuously growing. Engineers apply a great number of optimization methods to design macroscopic systems. If these methods could be introduced into the design of small systems, a great improvement in nanotechnologies could be achieved. To do so, however, it is necessary to extend classical thermodynamic analysis to small systems, but irreversibility is also present in small systems, as the Loschmidt paradox highlighted. Here, the use of the recent improvement of the Gouy-Stodola theorem to complex systems (GSGL approach, based on the use of entropy generation, is suggested to obtain the extension of classical thermodynamics to nanothermodynamics. The result is a new approach to nanosystems which avoids the difficulties highlighted in the usual analysis of the small systems, such as the definition of temperature for nanosystems.
Fluctuating Thermodynamics for Biological Processes
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.
A Unified Graphical Representation of Chemical Thermodynamics and Equilibrium
Hanson, Robert M.
2012-01-01
During the years 1873-1879, J. Willard Gibbs published his now-famous set of articles that form the basis of the current perspective on chemical thermodynamics. The second article of this series, "A Method of Geometrical Representation of the Thermodynamic Properties of Substances by Means of Surfaces," published in 1873, is particularly notable…
Theoretical investigation of the thermodynamic properties of metallic thin films
International Nuclear Information System (INIS)
Hung, Vu Van; Phuong, Duong Dai; Hoa, Nguyen Thi; Hieu, Ho Khac
2015-01-01
The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks
Theoretical investigation of the thermodynamic properties of metallic thin films
Energy Technology Data Exchange (ETDEWEB)
Hung, Vu Van [Vietnam Education Publishing House, 81 Tran Hung Dao, Hanoi (Viet Nam); Phuong, Duong Dai [Hanoi National University of Education, 136 Xuan Thuy, Hanoi (Viet Nam); Hoa, Nguyen Thi [University of Transport and Communications, Lang Thuong, Dong Da, Hanoi (Viet Nam); Hieu, Ho Khac, E-mail: hieuhk@duytan.edu.vn [Institute of Research and Development, Duy Tan University, K7/25 Quang Trung, Danang (Viet Nam)
2015-05-29
The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks.
Tables of thermodynamic functions for gaseous thorium, uranium, and plutonium oxides
International Nuclear Information System (INIS)
Green, D.W.
1980-03-01
Measured and estimated spectroscopic data for thorium, uranium, and plutonium oxide vapor species have been used with the methods of statistical mechanics to calculate thermodynamic functions. Some inconsistencies between spectroscopic data and some thermodynamic data have been resolved by recalculating ΔH 0 /sub f/ (298.15 0 K) values for the vapor species of these oxides. Evaluation of the uncertainties in data, methods of estimating molecular parameters, and effects of assumptions have been discussed elsewhere. The tables of thermodynamic functions that were reported earlier have been revised principally because the low-frequency vibrational modes of UO 2 and UO 3 have now been measured. These new empirical data resulted in changes in the electronic contributions to the calculated thermodynamic functions of UO 2 and the estimated vibrational contributions for PuO 2 . In addition, some minor changes have been made in the methods of calculation of the electronic contributions for all molecules
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
Subdomain Precise Integration Method for Periodic Structures
Directory of Open Access Journals (Sweden)
F. Wu
2014-01-01
Full Text Available A subdomain precise integration method is developed for the dynamical responses of periodic structures comprising many identical structural cells. The proposed method is based on the precise integration method, the subdomain scheme, and the repeatability of the periodic structures. In the proposed method, each structural cell is seen as a super element that is solved using the precise integration method, considering the repeatability of the structural cells. The computational efforts and the memory size of the proposed method are reduced, while high computational accuracy is achieved. Therefore, the proposed method is particularly suitable to solve the dynamical responses of periodic structures. Two numerical examples are presented to demonstrate the accuracy and efficiency of the proposed method through comparison with the Newmark and Runge-Kutta methods.
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.
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
Thermodynamic efficiency of learning a rule in neural networks
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.
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...
The thermodynamic properties of benzothiazole and benzoxazole
Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.
1991-08-01
This research program, funded by the Department of Energy, Office of Fossil Energy, Advanced Extraction and Process Technology, provides accurate experimental thermochemical and thermophysical properties for key organic diheteroatom-containing compounds present in heavy petroleum feedstocks, and applies the experimental information to thermodynamic analyses of key hydrodesulfurization, hydrodenitrogenation, and hydrodeoxygenation reaction networks. Thermodynamic analyses, based on accurate information, provide insights for the design of cost-effective methods of heteroatom removal. The results reported here, and in a companion report to be completed, will point the way to the development of new methods of heteroatom removal from heavy petroleum. Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for benzothiazole and benzoxazole. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, comparative ebulliometry, inclinded-piston gauge manometry, and differential-scanning calorimetry (d.s.c). Critical property estimates are made for both compounds. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 280 K and near 650 K. The Gibbs energies of formation will be used in a subsequent report in thermodynamic calculations to study the reaction pathways for the removal of the heteratoms by hydrogenolysis. The results obtained in this research are compared with values present in the literature. The failure of a previous adiabatic heat capacity study to see the phase transition in benzothiazole is noted. Literature vibrational frequency assignments were used to calculate ideal gas entropies in the temperature range reported here for both compounds. Resulting large deviations show the need for a revision of those assignments.
Non-hard sphere thermodynamic perturbation theory.
Zhou, Shiqi
2011-08-21
A non-hard sphere (HS) perturbation scheme, recently advanced by the present author, is elaborated for several technical matters, which are key mathematical details for implementation of the non-HS perturbation scheme in a coupling parameter expansion (CPE) thermodynamic perturbation framework. NVT-Monte Carlo simulation is carried out for a generalized Lennard-Jones (LJ) 2n-n potential to obtain routine thermodynamic quantities such as excess internal energy, pressure, excess chemical potential, excess Helmholtz free energy, and excess constant volume heat capacity. Then, these new simulation data, and available simulation data in literatures about a hard core attractive Yukawa fluid and a Sutherland fluid, are used to test the non-HS CPE 3rd-order thermodynamic perturbation theory (TPT) and give a comparison between the non-HS CPE 3rd-order TPT and other theoretical approaches. It is indicated that the non-HS CPE 3rd-order TPT is superior to other traditional TPT such as van der Waals/HS (vdW/HS), perturbation theory 2 (PT2)/HS, and vdW/Yukawa (vdW/Y) theory or analytical equation of state such as mean spherical approximation (MSA)-equation of state and is at least comparable to several currently the most accurate Ornstein-Zernike integral equation theories. It is discovered that three technical issues, i.e., opening up new bridge function approximation for the reference potential, choosing proper reference potential, and/or using proper thermodynamic route for calculation of f(ex-ref), chiefly decide the quality of the non-HS CPE TPT. Considering that the non-HS perturbation scheme applies for a wide variety of model fluids, and its implementation in the CPE thermodynamic perturbation framework is amenable to high-order truncation, the non-HS CPE 3rd-order or higher order TPT will be more promising once the above-mentioned three technological advances are established. © 2011 American Institute of Physics
Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions
Adrian Jinich; Dmitrij Rappoport; Ian Dunn; Benjamin Sanchez-Lengeling; Roberto Olivares-Amaya; Elad Noor; Arren Bar Even; Alán Aspuru-Guzik
2014-01-01
Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfe...
Quantum chemical approach to estimating the thermodynamics of metabolic reactions.
Jinich, Adrian; Rappoport, Dmitrij; Dunn, Ian; Sanchez-Lengeling, Benjamin; Olivares-Amaya, Roberto; Noor, Elad; Even, Arren Bar; Aspuru-Guzik, Alán
2014-11-12
Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism.
Numerical methods for engine-airframe integration
International Nuclear Information System (INIS)
Murthy, S.N.B.; Paynter, G.C.
1986-01-01
Various papers on numerical methods for engine-airframe integration are presented. The individual topics considered include: scientific computing environment for the 1980s, overview of prediction of complex turbulent flows, numerical solutions of the compressible Navier-Stokes equations, elements of computational engine/airframe integrations, computational requirements for efficient engine installation, application of CAE and CFD techniques to complete tactical missile design, CFD applications to engine/airframe integration, and application of a second-generation low-order panel methods to powerplant installation studies. Also addressed are: three-dimensional flow analysis of turboprop inlet and nacelle configurations, application of computational methods to the design of large turbofan engine nacelles, comparison of full potential and Euler solution algorithms for aeropropulsive flow field computations, subsonic/transonic, supersonic nozzle flows and nozzle integration, subsonic/transonic prediction capabilities for nozzle/afterbody configurations, three-dimensional viscous design methodology of supersonic inlet systems for advanced technology aircraft, and a user's technology assessment
Thermodynamic properties of minerals: Macroscopic and microscopic approaches
International Nuclear Information System (INIS)
Richet, P.; Gillet, P.; Fiquet, G.
1992-01-01
Thermodynamic modeling of experimental or natural-phase equilibria has become an integral part of petrology. In this respect, the isobaric heat capacity (C p ) has manifold importance. First, C p data constitute the basis of third-law determinations of the entropy of minerals. Second, these data are needed to calculate the variation with temperature of the entropy, the entropy, and the Gibbs free energy. As a result, it necessary to know accurately heat capacities when retrieving thermodynamic information from phase equilibria data, especially when trying to separate the effects of the enthalpies and entropies of transformation. In this paper, we broadly review the main empiricial and theoretical aspects of the heat capacity of minerals. We begin with a brief review of the three main techniques that are currently in use for determining heat capacities from 0 to 2000 K, namely, adiabatic, differential scanning (DSC), and drop colarimetry, paying attention to the experimental constraints that limit measurements to certain conditions. When minerals can be subjected at best to limited calorimetric measurements, either because of lack of gram-sized samples or of instability at high temperatures (as if often the case with high-pressure minerals), other ways have to be found for predicting standard entropies and high-temperature properties. The validity of empiricial methods of prediction of the heat capacity as a function of temperature and composition will thus be discussed
Huff, Vearl N; Gordon, Sanford; Morrell, Virginia E
1951-01-01
A rapidly convergent successive approximation process is described that simultaneously determines both composition and temperature resulting from a chemical reaction. This method is suitable for use with any set of reactants over the complete range of mixture ratios as long as the products of reaction are ideal gases. An approximate treatment of limited amounts of liquids and solids is also included. This method is particularly suited to problems having a large number of products of reaction and to problems that require determination of such properties as specific heat or velocity of sound of a dissociating mixture. The method presented is applicable to a wide variety of problems that include (1) combustion at constant pressure or volume; and (2) isentropic expansion to an assigned pressure, temperature, or Mach number. Tables of thermodynamic functions needed with this method are included for 42 substances for convenience in numerical computations.
A new self-consistent model for thermodynamics of binary solutions
Czech Academy of Sciences Publication Activity Database
Svoboda, Jiří; Shan, Y. V.; Fischer, F. D.
2015-01-01
Roč. 108, NOV (2015), s. 27-30 ISSN 1359-6462 R&D Projects: GA ČR(CZ) GA14-24252S Institutional support: RVO:68081723 Keywords : Thermodynamics * Analytical methods * CALPHAD * Phase diagram * Self-consistent model Subject RIV: BJ - Thermodynamics Impact factor: 3.305, year: 2015
Gravity as a thermodynamic phenomenon
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.
Thermodynamic Data Rescue and Informatics for Deep Carbon Science
Zhong, H.; Ma, X.; Prabhu, A.; Eleish, A.; Pan, F.; Parsons, M. A.; Ghiorso, M. S.; West, P.; Zednik, S.; Erickson, J. S.; Chen, Y.; Wang, H.; Fox, P. A.
2017-12-01
A large number of legacy datasets are contained in geoscience literature published between 1930 and 1980 and not expressed external to the publication text in digitized formats. Extracting, organizing, and reusing these "dark" datasets is highly valuable for many within the Earth and planetary science community. As a part of the Deep Carbon Observatory (DCO) data legacy missions, the DCO Data Science Team and Extreme Physics and Chemistry community identified thermodynamic datasets related to carbon, or more specifically datasets about the enthalpy and entropy of chemicals, as a proof of principle analysis. The data science team endeavored to develop a semi-automatic workflow, which includes identifying relevant publications, extracting contained datasets using OCR methods, collaborative reviewing, and registering the datasets via the DCO Data Portal where the 'Linked Data' feature of the data portal provides a mechanism for connecting rescued datasets beyond their individual data sources, to research domains, DCO Communities, and more, making data discovery and retrieval more effective.To date, the team has successfully rescued, deposited and registered additional datasets from publications with thermodynamic sources. These datasets contain 3 main types of data: (1) heat content or enthalpy data determined for a given compound as a function of temperature using high-temperature calorimetry, (2) heat content or enthalpy data determined for a given compound as a function of temperature using adiabatic calorimetry, and (3) direct determination of heat capacity of a compound as a function of temperature using differential scanning calorimetry. The data science team integrated these datasets and delivered a spectrum of data analytics including visualizations, which will lead to a comprehensive characterization of the thermodynamics of carbon and carbon-related materials.
A numerical method for resonance integral calculations
International Nuclear Information System (INIS)
Tanbay, Tayfun; Ozgener, Bilge
2013-01-01
A numerical method has been proposed for resonance integral calculations and a cubic fit based on least squares approximation to compute the optimum Bell factor is given. The numerical method is based on the discretization of the neutron slowing down equation. The scattering integral is approximated by taking into account the location of the upper limit in energy domain. The accuracy of the method has been tested by performing computations of resonance integrals for uranium dioxide isolated rods and comparing the results with empirical values. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Rai, Dhanpat; Rao, Linfeng; Weger, H.T.; Felmy, A.R. [Pacific Northwest National Laboratory, WA (United States); Choppin, G.R. [Florida State University, Florida (United States); Yui, Mikazu [Japan Nuclear Cycle Development Inst., Tokai Works, Tokai, Ibaraki (Japan)
1999-01-01
This report provides thermodynamic data for predicting concentrations of Pu(III), Am(III), and Cm(III) in geologic environments, and contributes to an integration of the JNC chemical thermodynamic database, JNC-TDB (previously PNC-TDB), for the performance analysis of geological isolation system for high-level radioactive wastes. Thermodynamic data for the formation of complexes or compounds with hydroxide, chloride, fluoride, carbonate, nitrate, sulfate and phosphate are discussed in this report. Where data for specific actinide(III) species are lacking, the data were selected based on chemical analogy to other trivalent actinides. In this study, the Pitzer ion-interaction model is mainly used to extrapolate thermodynamic constants to zero ionic strength at 25degC. (author)
Zeng, Irene Sui Lan; Lumley, Thomas
2018-01-01
Integrated omics is becoming a new channel for investigating the complex molecular system in modern biological science and sets a foundation for systematic learning for precision medicine. The statistical/machine learning methods that have emerged in the past decade for integrated omics are not only innovative but also multidisciplinary with integrated knowledge in biology, medicine, statistics, machine learning, and artificial intelligence. Here, we review the nontrivial classes of learning methods from the statistical aspects and streamline these learning methods within the statistical learning framework. The intriguing findings from the review are that the methods used are generalizable to other disciplines with complex systematic structure, and the integrated omics is part of an integrated information science which has collated and integrated different types of information for inferences and decision making. We review the statistical learning methods of exploratory and supervised learning from 42 publications. We also discuss the strengths and limitations of the extended principal component analysis, cluster analysis, network analysis, and regression methods. Statistical techniques such as penalization for sparsity induction when there are fewer observations than the number of features and using Bayesian approach when there are prior knowledge to be integrated are also included in the commentary. For the completeness of the review, a table of currently available software and packages from 23 publications for omics are summarized in the appendix.
THERMODYNAMIC STUDY OF CHROMITE CAUSTICFUSION PROCESS
Institute of Scientific and Technical Information of China (English)
S.L. Zheng; Y. Zhang
2001-01-01
A new method for chromate cleaning production named chromite caustic fusion pro-cess, is advanced by Institute of Chemical Metallurgy, the Chinese Academy of Sci-ences. With sodium hydroxide as reaction medium, the new process is composed ofthree procedures: liquid phase oxidation of chromite - metastable phase separation -carbonation ammonium transition. Generally illustrating the new process and its fea-tures, this paper mainly studies the thermodynamics of chromite oxidation. The newprocess has much better practical results than the conventional chromate productionprocess in which sodium carbonate is used as reaction medium. The superiority is alsoshown through thermodynamic studies.``
Efficient orbit integration by manifold correction methods.
Fukushima, Toshio
2005-12-01
Triggered by a desire to investigate, numerically, the planetary precession through a long-term numerical integration of the solar system, we developed a new formulation of numerical integration of orbital motion named manifold correct on methods. The main trick is to rigorously retain the consistency of physical relations, such as the orbital energy, the orbital angular momentum, or the Laplace integral, of a binary subsystem. This maintenance is done by applying a correction to the integrated variables at each integration step. Typical methods of correction are certain geometric transformations, such as spatial scaling and spatial rotation, which are commonly used in the comparison of reference frames, or mathematically reasonable operations, such as modularization of angle variables into the standard domain [-pi, pi). The form of the manifold correction methods finally evolved are the orbital longitude methods, which enable us to conduct an extremely precise integration of orbital motions. In unperturbed orbits, the integration errors are suppressed at the machine epsilon level for an indefinitely long period. In perturbed cases, on the other hand, the errors initially grow in proportion to the square root of time and then increase more rapidly, the onset of which depends on the type and magnitude of the perturbations. This feature is also realized for highly eccentric orbits by applying the same idea as used in KS-regularization. In particular, the introduction of time elements greatly enhances the performance of numerical integration of KS-regularized orbits, whether the scaling is applied or not.
Directory of Open Access Journals (Sweden)
Jaroslav KOZACZKA
2012-06-01
Full Text Available The thermodynamic analysis of the absorption/desorption section of the ICGC–cycle has been presented using the Second Law with special emphasis on the thermodynamic effectivity concept and usability for complex systems investigations. Essential problems have been discussed based on the classical bibliographical items on the subject. Numerical calculations have been accomplished using results obtained in the first part, which contained absorption and desorption modeling approach oriented onto thermodynamic analyzes. Additionally the special properties of dilute solutions, especially the CO2/water system, have been presented and the problem of the solute chemical concentration exergy change suggested.
Mining method selection by integrated AHP and PROMETHEE method.
Bogdanovic, Dejan; Nikolic, Djordje; Ilic, Ivana
2012-03-01
Selecting the best mining method among many alternatives is a multicriteria decision making problem. The aim of this paper is to demonstrate the implementation of an integrated approach that employs AHP and PROMETHEE together for selecting the most suitable mining method for the "Coka Marin" underground mine in Serbia. The related problem includes five possible mining methods and eleven criteria to evaluate them. Criteria are accurately chosen in order to cover the most important parameters that impact on the mining method selection, such as geological and geotechnical properties, economic parameters and geographical factors. The AHP is used to analyze the structure of the mining method selection problem and to determine weights of the criteria, and PROMETHEE method is used to obtain the final ranking and to make a sensitivity analysis by changing the weights. The results have shown that the proposed integrated method can be successfully used in solving mining engineering problems.
Integrated circuit and method of arbitration in a network on an integrated circuit.
2011-01-01
The invention relates to an integrated circuit and to a method of arbitration in a network on an integrated circuit. According to the invention, a method of arbitration in a network on an integrated circuit is provided, the network comprising a router unit, the router unit comprising a first input
A Hamiltonian approach to Thermodynamics
Energy Technology Data Exchange (ETDEWEB)
Baldiotti, M.C., E-mail: baldiotti@uel.br [Departamento de Física, Universidade Estadual de Londrina, 86051-990, Londrina-PR (Brazil); Fresneda, R., E-mail: rodrigo.fresneda@ufabc.edu.br [Universidade Federal do ABC, Av. dos Estados 5001, 09210-580, Santo André-SP (Brazil); Molina, C., E-mail: cmolina@usp.br [Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, Av. Arlindo Bettio 1000, CEP 03828-000, São Paulo-SP (Brazil)
2016-10-15
In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed on top of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac’s theory of constrained systems is extensively used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases. - Highlights: • A strictly Hamiltonian approach to Thermodynamics is proposed. • Dirac’s theory of constrained systems is extensively used. • Thermodynamic equations of state are realized as constraints. • Thermodynamic potentials are related by canonical transformations.
A Hamiltonian approach to Thermodynamics
International Nuclear Information System (INIS)
Baldiotti, M.C.; Fresneda, R.; Molina, C.
2016-01-01
In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed on top of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac’s theory of constrained systems is extensively used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases. - Highlights: • A strictly Hamiltonian approach to Thermodynamics is proposed. • Dirac’s theory of constrained systems is extensively used. • Thermodynamic equations of state are realized as constraints. • Thermodynamic potentials are related by canonical transformations.
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.
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 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)
An integration weighting method to evaluate extremum coordinates
International Nuclear Information System (INIS)
Ilyushchenko, V.I.
1990-01-01
The numerical version of the Laplace asymptotics has been used to evaluate the coordinates of extrema of multivariate continuous and discontinuous test functions. The performed computer experiments demonstrate the high efficiency of the integration method proposed. The saturating dependence of extremum coordinates on such parameters as a number of integration subregions and that of K going /theoretically/ to infinity has been studied in detail for the limitand being a ratio of two Laplace integrals with exponentiated K. The given method is an integral equivalent of that of weighted means. As opposed to the standard optimization methods of the zero, first and second order the proposed method can be successfully applied to optimize discontinuous objective functions, too. There are possibilities of applying the integration method in the cases, when the conventional techniques fail due to poor analytical properties of the objective functions near extremal points. The proposed method is efficient in searching for both local and global extrema of multimodal objective functions. 12 refs.; 4 tabs
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
ms 2: A molecular simulation tool for thermodynamic properties, release 3.0
Rutkai, Gábor; Köster, Andreas; Guevara-Carrion, Gabriela; Janzen, Tatjana; Schappals, Michael; Glass, Colin W.; Bernreuther, Martin; Wafai, Amer; Stephan, Simon; Kohns, Maximilian; Reiser, Steffen; Deublein, Stephan; Horsch, Martin; Hasse, Hans; Vrabec, Jadran
2017-12-01
A new version release (3.0) of the molecular simulation tool ms 2 (Deublein et al., 2011; Glass et al. 2014) is presented. Version 3.0 of ms 2 features two additional ensembles, i.e. microcanonical (NVE) and isobaric-isoenthalpic (NpH), various Helmholtz energy derivatives in the NVE ensemble, thermodynamic integration as a method for calculating the chemical potential, the osmotic pressure for calculating the activity of solvents, the six Maxwell-Stefan diffusion coefficients of quaternary mixtures, statistics for sampling hydrogen bonds, smooth-particle mesh Ewald summation as well as the ability to carry out molecular dynamics runs for an arbitrary number of state points in a single program execution.
Integration of ecological and thermodynamic concepts in the design of sustainable energy landscapes
Stremke, S.; Koh, J.
2011-01-01
Resource depletion and climate change motivate a transition to sustainable energy systems that make effective use of renewable sources. Whereas nature presents strategies to sustain on the basis of renewables, the Laws of Thermodynamics can help to increase efficiency in energy use. In previous
Thermodynamic properties of cesium in the gaseous phase
International Nuclear Information System (INIS)
Vargaftik, N.B.; Voljak, L.D.; Stepanov, V.G.
1985-01-01
Tables of the thermodynamic properties of caesium in the gaseous phase are presented for a wide range of temperature and pressure. The thermodynamic properties include: enthalpy, entropy, specific heat, specific volume, sound velocity and compressibility factor. The values have been calculated from pressure-volume-temperature measurements by various authors. Experimental apparatus to determine these measurements is described, together with an outline of the method employed to process the results, and the error estimates. (U.K.)
Hidayat, Taufiq; Shishin, Denis; Decterov, Sergei A.; Hayes, Peter C.; Jak, Evgueni
2017-01-01
Uncertainty in the metal price and competition between producers mean that the daily operation of a smelter needs to target high recovery of valuable elements at low operating cost. Options for the improvement of the plant operation can be examined and decision making can be informed based on accurate information from laboratory experimentation coupled with predictions using advanced thermodynamic models. Integrated high-temperature experimental and thermodynamic modelling research on phase equilibria and thermodynamics of copper-containing systems have been undertaken at the Pyrometallurgy Innovation Centre (PYROSEARCH). The experimental phase equilibria studies involve high-temperature equilibration, rapid quenching and direct measurement of phase compositions using electron probe X-ray microanalysis (EPMA). The thermodynamic modelling deals with the development of accurate thermodynamic database built through critical evaluation of experimental data, selection of solution models, and optimization of models parameters. The database covers the Al-Ca-Cu-Fe-Mg-O-S-Si chemical system. The gas, slag, matte, liquid and solid metal phases, spinel solid solution as well as numerous solid oxide and sulphide phases are included. The database works within the FactSage software environment. Examples of phase equilibria data and thermodynamic models of selected systems, as well as possible implementation of the research outcomes to selected copper making processes are presented.
Thermodynamic Analysis of Closed Steady or Cyclic Systems
Directory of Open Access Journals (Sweden)
Jim McGovern
2015-09-01
Full Text Available Closed, steady or cyclic thermodynamic systems, which have temperature variations over their boundaries, can represent an extremely large range of plants, devices or natural objects, such as combined heating, cooling and power plants, computers and data centres, and planets. Energy transfer rates can occur across the boundary, which are characterized as heat or work. We focus on the finite time thermodynamics aspects, on energy-based performance parameters, on rational efficiency and on the environmental reference temperature. To do this, we examine the net work rate of a closed, steady or cyclic system bounded by thermal resistances linked to isothermal reservoirs in terms of the first and second laws of thermodynamics. Citing relevant references from the literature, we propose a methodology that can improve the thermodynamic analysis of an energy-transforming or an exergy-destroying plant. Through the reflections and analysis presented, we have found an explanation of the second law that clarifies the link between the Clausius integral of heat over temperature and the reference temperature of the Gouy–Stodola theorem. With this insight and approach, the specification of the environmental reference temperature in exergy analysis becomes more solid. We have explained the relationship between the Curzon Ahlborn heat engine and an irreversible Carnot heat engine. We have outlined the nature of subsystem rational efficiencies and have found Rant’s anergy to play an important role. We postulate that heat transfer through thermal resistance is the sole basis of irreversibility.
Li, An; Ziehr, Jessica L; Johnson, Kenneth A
2017-04-21
Recent studies have demonstrated the dominant role of induced fit in enzyme specificity of HIV reverse transcriptase and many other enzymes. However, relevant thermodynamic parameters are lacking, and equilibrium thermodynamic methods are of no avail because the key parameters can only be determined by kinetic measurement. By modifying KinTek Explorer software, we present a new general method for globally fitting data collected over a range of substrate concentrations and temperatures and apply it to HIV reverse transcriptase. Fluorescence stopped-flow methods were used to record the kinetics of enzyme conformational changes that monitor nucleotide binding and incorporation. The nucleotide concentration dependence was measured at temperatures ranging from 5 to 37 °C, and the raw data were fit globally to derive a single set of rate constants at 37 °C and a set of activation enthalpy terms to account for the kinetics at all other temperatures. This comprehensive analysis afforded thermodynamic parameters for nucleotide binding ( K d , Δ G , Δ H , and Δ S at 37 °C) and kinetic parameters for enzyme conformational changes and chemistry (rate constants and activation enthalpy). Comparisons between wild-type enzyme and a mutant resistant to nucleoside analogs used to treat HIV infections reveal that the ground state binding is weaker and the activation enthalpy for the conformational change step is significantly larger for the mutant. Further studies to explore the structural underpinnings of the observed thermodynamics and kinetics of the conformational change step may help to design better analogs to treat HIV infections and other diseases. Our new method is generally applicable to enzyme and chemical kinetics. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.
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 forces in coarse-grained simulations
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.
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)
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
Welland, M. J.; Tenuta, E.; Prudil, A. A.
2017-06-01
This article describes a phase-field model for an isothermal multicomponent, multiphase system which avoids implicit interfacial energy contributions by starting from a grand potential formulation. A method is developed for incorporating arbitrary forms of the equilibrium thermodynamic potentials in all phases to determine an explicit relationship between chemical potentials and species concentrations. The model incorporates variable densities between adjacent phases, defect migration, and dependence of internal pressure on object dimensions ranging from the macro- to nanoscale. A demonstrative simulation of an overpressurized nanoscopic intragranular bubble in nuclear fuel migrating to a grain boundary under kinetically limited vacancy diffusion is shown.
Non-equilibrium thermodynamics
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
Modern engineering thermodynamics
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
The quench action approach to out-of-equilibrium quantum integrable models
Wouters, B.M.
2015-01-01
In this PhD thesis quantum quenches to 1D quantum integrable models are studied by means of the quench action approach. Using the large-system-size scaling of overlaps between the initial state and Bethe states as basic input, this method gives an exact description in the thermodynamic limit of the
Moisture sorption isotherms and thermodynamic properties of bovine leather
Fakhfakh, Rihab; Mihoubi, Daoued; Kechaou, Nabil
2018-04-01
This study was aimed at the determination of bovine leather moisture sorption characteristics using a static gravimetric method at 30, 40, 50, 60 and 70 °C. The curves exhibit type II behaviour according to the BET classification. The sorption isotherms fitting by seven equations shows that GAB model is able to reproduce the equilibrium moisture content evolution with water activity for moisture range varying from 0.02 to 0.83 kg/kg d.b (0.9898 thermodynamic properties such as isosteric heat of sorption, sorption entropy, spreading pressure, net integral enthalpy and entropy. Net isosteric heat of sorption and differential entropy were evaluated through direct use of moisture isotherms by applying the Clausius-Clapeyron equation and used to investigate the enthalpy-entropy compensation theory. Both sorption enthalpy and entropy for desorption increase to a maximum with increasing moisture content, and then decrease sharply with rising moisture content. Adsorption enthalpy decreases with increasing moisture content. Whereas, adsorption entropy increases smoothly with increasing moisture content to a maximum of 6.29 J/K.mol. Spreading pressure increases with rising water activity. The net integral enthalpy seemed to decrease and then increase to become asymptotic. The net integral entropy decreased with moisture content increase.
Selective Integration in the Material-Point Method
DEFF Research Database (Denmark)
Andersen, Lars; Andersen, Søren; Damkilde, Lars
2009-01-01
The paper deals with stress integration in the material-point method. In order to avoid parasitic shear in bending, a formulation is proposed, based on selective integration in the background grid that is used to solve the governing equations. The suggested integration scheme is compared...... to a traditional material-point-method computation in which the stresses are evaluated at the material points. The deformation of a cantilever beam is analysed, assuming elastic or elastoplastic material behaviour....
International Nuclear Information System (INIS)
Dubovitskii, V.A.; Pavlov, G.A.; Krasnikov, Yu.G.
1996-01-01
Thermodynamic analysis of media with strong interparticle (Coulomb) interaction is presented. A method for constructing isotherms is proposed for a medium described by a closed multicomponent thermodynamic model. The method is based on choosing an appropriate nondegenerate frame of reference in the extended space of thermodynamic variables and provides efficient thermodynamic calculations in a wide range of parameters, for an investigation of phase transitions of the first kind, and for determining both the number of phases and coexistence curves. A number of approximate thermodynamic models of hydrogen plasma are discussed. The approximation corresponding to the n5/2 law, in which the effects of particle attraction and repulsion are taken into account qualitatively, is studied. This approximation allows studies of thermodynamic properties of a substance for a wide range of parameters. In this approximation, for hydrogen at a constant temperature, various properties of the degree of ionization are revealed. In addition, the parameters of the second critical point are found under conditions corresponding to the Jovian interior
HP-67 calculator programs for thermodynamic data and phase diagram calculations
International Nuclear Information System (INIS)
Brewer, L.
1978-01-01
This report is a supplement to a tabulation of the thermodynamic and phase data for the 100 binary systems of Mo with the elements from H to Lr. The calculations of thermodynamic data and phase equilibria were carried out from 5000 0 K to low temperatures. This report presents the methods of calculation used. The thermodynamics involved is rather straightforward and the reader is referred to any advanced thermodynamic text. The calculations were largely carried out using an HP-65 programmable calculator. In this report, those programs are reformulated for use with the HP-67 calculator; great reduction in the number of programs required to carry out the calculation results
Thermodynamic modeling of the Al-U and Co-U systems
International Nuclear Information System (INIS)
Wang, J.; Liu, X.J.; Wang, C.P.
2008-01-01
The thermodynamic assessments of the Al-U and Co-U systems have been carried out by using the CALPHAD (Calculation of Phase Diagrams) method on the basis of the experimental data including thermodynamic properties and phase equilibria. Gibbs free energies of the solution phases were described by the subregular solution models with the Redlich-Kister equation, and those of the intermetallic compounds described by the sublattice models. A consistent set of thermodynamic parameters has been derived for describing the Gibbs free energies of each solution phase and intermetallic compounds in the Al-U and Co-U binary systems. The calculated phase diagrams and thermodynamic properties in the Al-U and Co-U systems are in good agreement with experimental data
Thermodynamics of a solvable quark model inspired by the Gribov-Zwanziger theory
International Nuclear Information System (INIS)
Mintz, B.W.; Guimaraes, M.S.
2013-01-01
Full text: In an attempt to solve the problem of spurious gauge copies in the path integral approach to gauge theories, V. N. Gribov proposed in 1978 a method to restrict the integration domain of the path integral to only one gauge field representative of each physical field configuration. As a result, the quadratic part of the gluon propagator is modified in the infrared, so that it acquires complex poles, i.e., complex m asses . This implies the absence of gluons in the physical spectrum, which is a necessary condition for confinement. An analogous reasoning may be applied to quark fields coupled to the gauge fields. As a consequence, the quark propagator also gets modified in the infrared, giving rise to unphysical propagators (i.e., with complex poles) at small momenta. Such a property is understood as a sign of both quark confinement and of the breaking of chiral symmetry in the vacuum. In this work, we study the thermodynamics of this model by exactly calculating the partition function using standard methods of finite-temperature quantum field theory. We find that the infrared behavior of the quark propagator leads to a highly nontrivial pressure as a function of the temperature, which is qualitatively close to the results from lattice QCD at finite temperature. (author)
Optimal protocols and optimal transport in stochastic thermodynamics.
Aurell, Erik; Mejía-Monasterio, Carlos; Muratore-Ginanneschi, Paolo
2011-06-24
Thermodynamics of small systems has become an important field of statistical physics. Such systems are driven out of equilibrium by a control, and the question is naturally posed how such a control can be optimized. We show that optimization problems in small system thermodynamics are solved by (deterministic) optimal transport, for which very efficient numerical methods have been developed, and of which there are applications in cosmology, fluid mechanics, logistics, and many other fields. We show, in particular, that minimizing expected heat released or work done during a nonequilibrium transition in finite time is solved by the Burgers equation and mass transport by the Burgers velocity field. Our contribution hence considerably extends the range of solvable optimization problems in small system thermodynamics.
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
Integrable structures in quantum field theory
International Nuclear Information System (INIS)
Negro, Stefano
2016-01-01
This review was born as notes for a lecture given at the Young Researchers Integrability School (YRIS) school on integrability in Durham, in the summer of 2015. It deals with a beautiful method, developed in the mid-nineties by Bazhanov, Lukyanov and Zamolodchikov and, as such, called BLZ. This method can be interpreted as a field theory version of the quantum inverse scattering, also known as the algebraic Bethe ansatz. Starting with the case of conformal field theories (CFTs) we show how to build the field theory analogues of commuting transfer T matrices and Baxter Q -operators of integrable lattice models. These objects contain the complete information of the integrable structure of the theory, viz. the integrals of motion, and can be used, as we will show, to derive the thermodynamic Bethe ansatz and nonlinear integral equations. This same method can be easily extended to the description of integrable structures of certain particular massive deformations of CFTs; these, in turn, can be described as quantum group reductions of the quantum sine-Gordon model and it is an easy step to include this last theory in the framework of BLZ approach. Finally we show an interesting and surprising connection of the BLZ structures with classical objects emerging from the study of classical integrable models via the inverse scattering transform method. This connection goes under the name of ODE/IM correspondence and we will present it for the specific case of quantum sine-Gordon model only. (topical review)
Florea, R. M.
2017-06-01
Basic material concept, technology and some results of studies on aluminum matrix composite with dispersive aluminum nitride reinforcement was shown. Studied composites were manufactured by „in situ” technique. Aluminum nitride (AlN) has attracted large interest recently, because of its high thermal conductivity, good dielectric properties, high flexural strength, thermal expansion coefficient matches that of Si and its non-toxic nature, as a suitable material for hybrid integrated circuit substrates. AlMg alloys are the best matrix for AlN obtaining. Al2O3-AlMg, AlN-Al2O3, and AlN-AlMg binary diagrams were thermodynamically modelled. The obtained Gibbs free energies of components, solution parameters and stoichiometric phases were used to build a thermodynamic database of AlN- Al2O3-AlMg system. Obtaining of AlN with Liquid-phase of AlMg as matrix has been studied and compared with the thermodynamic results. The secondary phase microstructure has a significant effect on the final thermal conductivity of the obtained AlN. Thermodynamic modelling of AlN-Al2O3-AlMg system provided an important basis for understanding the obtaining behavior and interpreting the experimental results.
Statistical Thermodynamics and Microscale Thermophysics
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.
Ab initio thermodynamic model for magnesium carbonates and hydrates.
Chaka, Anne M; Felmy, Andrew R
2014-09-04
An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first-principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogues of Ca-based hydrated carbonates monohydrocalcite and ikaite, which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.
Energy Technology Data Exchange (ETDEWEB)
Sousa, Tania; Domingos, Tiago [Environment and Energy Section, DEM, Instituto Superior Tecnico, Avenida Rovisco Pais, 1, 1049-001 Lisboa (Portugal)
2006-06-10
The relation between Thermodynamics and Economics is a paramount issue in Ecological Economics. Two different levels can be distinguished when discussing it: formal and substantive. At the formal level, a mathematical framework is used to describe both thermodynamic and economic systems. At the substantive level, thermodynamic laws are applied to economic processes. In Ecological Economics, there is a widespread claim that neoclassical economics has the same mathematical formulation as classical mechanics and is therefore fundamentally flawed because: (1) utility does not obey a conservation law as energy does; (2) an equilibrium theory cannot be used to study irreversible processes. Here, we show that neoclassical economics is based on a wrong formulation of classical mechanics, being in fact formally analogous to equilibrium thermodynamics. The similarity between both formalisms, namely that they are both cases of constrained optimisation, is easily perceived when thermodynamics is looked upon using the Tisza-Callen axiomatisation. In this paper, we take the formal analogy between equilibrium thermodynamics and economic systems far enough to answer the formal criticisms, proving that the formalism of neoclassical economics has irreversibility embedded in it. However, the formal similarity between equilibrium thermodynamics and neoclassical microeconomics does not mean that economic models are in accordance with mass, energy and entropy balance equations. In fact, neoclassical theory suffers from flaws in the substantive integration with thermodynamic laws as has already been fully demonstrated by valuable work done by ecological economists in this field. (author)
International Nuclear Information System (INIS)
Salvestrini, Stefano; Leone, Vincenzo; Iovino, Pasquale; Canzano, Silvana; Capasso, Sante
2014-01-01
Highlights: • Different methods to derive sorption thermodynamic parameters have been discussed. • ΔG° and, ΔS° values depend on the selected standard states. • Isosteric heat values help in evaluating the applicability of the sorption models. -- Abstract: This is a comparative analysis of popular methods currently in use to derive sorption thermodynamic parameters from temperature dependence of sorption isotherms. It is emphasized that the standard and isosteric thermodynamic parameters have sharply different meanings. Moreover, it is shown with examples how the sorption model adopted conditions the standard state and consequently the value of ΔG° and ΔS°. These trivial but often neglected aspects should carefully be considered when comparing thermodynamic parameters from different literature sources. An effort by the scientific community is needed to define criteria for the choice of the standard state in sorption processes
Statistical thermodynamics and mean-field theory for the alloy under irradiation model
International Nuclear Information System (INIS)
Kamyshendo, V.
1993-01-01
A generalization of statistical thermodynamics to the open systems case, is discussed, using as an example the alloy-under-irradiation model. The statistical properties of stationary states are described with the use of generalized thermodynamic potentials and 'quasi-interactions' determined from the master equation for micro-configuration probabilities. Methods for resolving this equation are illustrated by the mean-field type calculations of correlators, thermodynamic potentials and phase diagrams for disordered alloys
Thermodynamic and energy saving benefits of hydraulic free-piston engines
International Nuclear Information System (INIS)
Zhao, Zhenfeng; Wang, Shan; Zhang, Shuanlu; Zhang, Fujun
2016-01-01
The hydraulic free-piston engine integrates the internal combustion engine with a hydraulic pump. The piston of an HFPE is not connected to the crankshaft and the piston movement is determined by the forces that act upon it. These features optimize combustion and make higher power density and efficiency increase. In this paper, a detailed thermodynamic and energy saving analysis is performed to demonstrate the fundamental efficiency advantage of an HFPE. The thermodynamic results show that the combustion process can be optimized to an ideal engine cycle. The experimental results show that the HFPE combustion process is a nearly constant-volume process; the efficiency is approximately 50%; the piston displacement and velocity curves for a cycle are the same at any frequency, even at a 1.25 Hz. The maximum velocities are of the same value at high or low frequencies. Similarly, pump output flow is not influenced by frequency. The independent cyclic characteristics of HFPE determine that it should work in higher frequencies when the vehicle runs in Japanese 10–15 road conditions. It indicates that a higher working frequency will lead to the starting frequency of HFPE, and a lower frequency will decrease the pressurized pressure of the hydraulic accumulator. - Highlights: • The thermodynamic and energy saving benefits of the HFPEs was investigated. • The approach of combustion optimization was obtained by adjusting the injection timing and compression ratio. • The high efficiency area of HFPE was given as a function of injection timing and compression pressure. • The maximum efficiency of HFPE of 50% was obtained from the prototype. • The method of energy saving with adjusting the piston frequency was examined.
Putative regulatory sites unraveled by network-embedded thermodynamic analysis of metabolome data
Kümmel, Anne; Panke, Sven; Heinemann, Matthias
2006-01-01
As one of the most recent members of the omics family, large-scale quantitative metabolomics data are currently complementing our systems biology data pool and offer the chance to integrate the metabolite level into the functional analysis of cellular networks. Network-embedded thermodynamic
Thermodynamic Analysis of Chemically Reacting Mixtures-Comparison of First and Second Order Models.
Pekař, Miloslav
2018-01-01
Recently, a method based on non-equilibrium continuum thermodynamics which derives thermodynamically consistent reaction rate models together with thermodynamic constraints on their parameters was analyzed using a triangular reaction scheme. The scheme was kinetically of the first order. Here, the analysis is further developed for several first and second order schemes to gain a deeper insight into the thermodynamic consistency of rate equations and relationships between chemical thermodynamic and kinetics. It is shown that the thermodynamic constraints on the so-called proper rate coefficient are usually simple sign restrictions consistent with the supposed reaction directions. Constraints on the so-called coupling rate coefficients are more complex and weaker. This means more freedom in kinetic coupling between reaction steps in a scheme, i.e., in the kinetic effects of other reactions on the rate of some reaction in a reacting system. When compared with traditional mass-action rate equations, the method allows a reduction in the number of traditional rate constants to be evaluated from data, i.e., a reduction in the dimensionality of the parameter estimation problem. This is due to identifying relationships between mass-action rate constants (relationships which also include thermodynamic equilibrium constants) which have so far been unknown.
Hawking radiation and thermodynamics of a Vaidya-Bonner black hole
International Nuclear Information System (INIS)
Niu Zhenfeng; Liu Wenbiao
2010-01-01
Using Parikh's tunneling method, the Hawking radiation on the apparent horizon of a Vaidya-Bonner black hole is calculated. When the back-reaction of particles is neglected, the thermal spectrum can be precisely obtained. Then, the black hole thermodynamics can be calculated successfully on the apparent horizon. When a relativistic perturbation is applied to the apparent horizon, a similar calculation can also lead to a purely thermal spectrum. The first law of thermodynamics can also be derived successfully at the new supersurface near the apparent horizon. When the event horizon is thought of as a deviation from the apparent horizon, the expressions of the characteristic position and temperature are consistent with the previous viewpoint which asserts that the thermodynamics should be based on the event horizon. It is concluded that the thermodynamics should be constructed exactly on the apparent horizon while the event horizon thermodynamics is just one of the perturbations near the apparent horizon.
Thermodynamic properties of titanates, zirconates and hafnates of alkaline earth metals
Energy Technology Data Exchange (ETDEWEB)
1978-02-01
The problems are considered arising in critical analysis and choosing recommended values of thermodynamic constants of the series of the most important perovskites-ferroelectrics-titanates, zirconates, and hafnates of alkaline-earth metals finding application in modern radioelectronics. Recommended values of standard thermodynamic values are given: heat capacity Csub(p,298) , enthalpy change H/sub 298/-H/sub 0/, entropy S/sub 298/, heat formation ..delta..Hsub(f,298 ), free energy formation ..delta..Gsub(f,298) , temperatures and heats of phase transitions with indication of errors for the adopted values. The effect of impurities on thermal constants of phase transitions is discussed. The relationships between thermodynamic characteristics of perovskites and crystal structure as well as the effect of orthorhombic distortions of ideal perovskite lattice on entropy of the compounds have been considered. Along with thermodynamic methods of investigation, a great attention is given to other physical methods which have been used for finding temperature regions of phase transitions, Curie points, and temperatures of transition from ferroelectric to paraelectric state. The importance of physical methods is emphasized in those cases when phase transitions are accompanied by small energy changes and are not fixed in measuring heat capacity.
Land use impact evaluation in life cycle assessment based on ecosystem thermodynamics
International Nuclear Information System (INIS)
Wagendorp, Tim; Gulinck, Hubert; Coppin, Pol; Muys, Bart
2006-01-01
Life Cycle Assessment (LCA) studies of products with a major part of their life cycle in biological production systems (i.e. forestry and agriculture) are often incomplete because the assessment of the land use impact is not operational. Most method proposals include the quality of the land in a descriptive way using rank scores for an arbitrarily selected set of indicators. This paper first offers a theoretical framework for the selection of suitable indicators for land use impact assessment, based on ecosystem thermodynamics. According to recent theories on the thermodynamics of open systems, a goal function of ecosystems is to maximize the dissipation of exogenic exergy fluxes by maximizing the internal exergy storage under form of biomass, biodiversity and complex trophical networks. Human impact may decrease this ecosystem exergy level by simplification, i.e. decreasing biomass and destroying internal complexity. Within this theoretical framework, we then studied possibilities for assessing the land use impact in a more direct way by measuring the ecosystems' capacity to dissipate solar exergy. Measuring ecosystem thermal characteristics by using remote sensing techniques was considered a promising tool. Once operational, it could offer a quick and cheap alternative to quantify land use impacts in any terrestrial ecosystem of any size. Recommendations are given for further exploration of this method and for its integration into an ISO compatible LCA framework
Thermodynamics an engineering approach
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...
Property Uncertainty Analysis and Methods for Optimal Working Fluids of Thermodynamic Cycles
DEFF Research Database (Denmark)
Frutiger, Jerome
in the context of an industrial organic Rankine cycle, used for the recovery of waste heat from an engine of a marine container ship. The study illustrates that the model structure is vital for the uncertainties of equations of state and suggests that uncertainty becomes a criterion (along with e.g. goodness......-of-fit or ease of use) for the selection of an equation of state for a specific application. Furthermore, two studies on the identification of suitable working fluids for thermodynamic cycles are presented. The first one selects and assesses working fluid candidates for an organic Rankine cycle system to recover......There is an increasing interest in recovering industrial waste heat at low tempera-tures (70-250◦C). Thermodynamic cycles, such as heat pumps or organic Rankine cycles, can recover this heat and transfer it to other process streams or convert it into electricity. The working fluid, circulating...
Thermodynamics of adaptive molecular resolution.
Delgado-Buscalioni, R
2016-11-13
A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U (1) -U (0) The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al, J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as 'real' thermodynamic variablesThis article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).
DEFF Research Database (Denmark)
Abildskov, Jens; O'Connell, J.P.
2005-01-01
This paper extends our previous simplified approach to using group contribution methods and limited data to determine differences in solubility of sparingly soluble complex chemicals as the solvent is changed. New applications include estimating temperature dependence and the effect of adding cos....... Though we present no new solution theory, the paper shows an especially efficient use of thermodynamic models for solvent and cosolvent selection for product formulations. Examples and discussion of applications are given. (c) 2004 Elsevier B.V. All rights reserved.......This paper extends our previous simplified approach to using group contribution methods and limited data to determine differences in solubility of sparingly soluble complex chemicals as the solvent is changed. New applications include estimating temperature dependence and the effect of adding...
Energy Technology Data Exchange (ETDEWEB)
Rai, Dhanpat; Roa, Linfeng; Weger, H.T.; Felmy, A.R. [Battelle, Pacific Northwest National Laboratory (PNNL) (United States); Choppin, G.R. [Florida State University (United States); Yui, Mikazu [Waste Isolation Research Division, Tokai Works, Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan)
1999-01-01
This report provides thermodynamic data for predicting concentrations of Th(IV), U(IV), Np(IV), and Pu(IV) in geologic environments, and contributes to an integration of the JNC chemical thermodynamic database, JNC-TDB (previously PNC-TDB), for the performance analysis of geological isolation system for high-level radioactive wastes. Thermodynamic data for the formation of complexes or compounds with hydroxide, chloride, fluoride, carbonate, nitrate, sulfate and phosphate are discussed in this report. Where data for specific actinide(IV) species was lacking, the data were selected based on chemical analogy to other tetravalent actinides. In this study, the Pitzer ion-interaction model is used to extrapolate thermodynamic constants to zero ionic strength at 25degC. (author)
RNA Thermodynamic Structural Entropy.
Directory of Open Access Journals (Sweden)
Juan Antonio Garcia-Martin
Full Text Available Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs. However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http
RNA Thermodynamic Structural Entropy.
Garcia-Martin, Juan Antonio; Clote, Peter
2015-01-01
Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http
Buchkremer, S.; Klocke, F.
2017-01-01
Performance and operational safety of many metal parts in engineering depend on their surface integrity. During metal cutting, large thermomechanical loads and high gradients of the loads concerning time and location act on the surfaces and may yield significant structural material modifications, which alter the surface integrity. In this work, the derivation and validation of a model of nanostructural surface modifications in metal cutting are presented. For the first time in process modeling, initiation and kinetics of these modifications are predicted using a thermodynamic potential, which considers the interdependent developments of plastic work, dissipation, heat conduction and interface energy as well as the associated productions and flows of entropy. The potential is expressed based on the free Helmholtz energy. The irreversible thermodynamic state changes in the workpiece surface are homogenized over the volume in order to bridge the gap between discrete phenomena involved with the initiation and kinetics of dynamic recrystallization and its macroscopic implications for surface integrity. The formulation of the thermodynamic potential is implemented into a finite element model of orthogonal cutting of steel AISI 4140. Close agreement is achieved between predicted nanostructures and those obtained in transmission electron microscopical investigations of specimen produced in cutting experiments.
On the thermodynamics of hairy black holes
Energy Technology Data Exchange (ETDEWEB)
Anabalón, Andrés [Departamento de Ciencias, Facultad de Artes Liberales y Facultad de Ingeniería y Ciencias, Universidad Adolfo Ibáñez, Viña del Mar (Chile); Astefanesei, Dumitru [Instituto de Física, Pontificia Universidad Católica de Valparaíso, Casilla 4059, Valparaíso (Chile); Choque, David, E-mail: brst1010123@gmail.com [Universidad Técnica Federico Santa María, Av. España 1680, Valparaiso (Chile)
2015-04-09
We investigate the thermodynamics of a general class of exact 4-dimensional asymptotically Anti-de Sitter hairy black hole solutions and show that, for a fixed temperature, there are small and large hairy black holes similar to the Schwarzschild–AdS black hole. The large black holes have positive specific heat and so they can be in equilibrium with a thermal bath of radiation at the Hawking temperature. The relevant thermodynamic quantities are computed by using the Hamiltonian formalism and counterterm method. We explicitly show that there are first order phase transitions similar to the Hawking–Page phase transition.
A novel constraint for thermodynamically designing DNA sequences.
Directory of Open Access Journals (Sweden)
Qiang Zhang
Full Text Available Biotechnological and biomolecular advances have introduced novel uses for DNA such as DNA computing, storage, and encryption. For these applications, DNA sequence design requires maximal desired (and minimal undesired hybridizations, which are the product of a single new DNA strand from 2 single DNA strands. Here, we propose a novel constraint to design DNA sequences based on thermodynamic properties. Existing constraints for DNA design are based on the Hamming distance, a constraint that does not address the thermodynamic properties of the DNA sequence. Using a unique, improved genetic algorithm, we designed DNA sequence sets which satisfy different distance constraints and employ a free energy gap based on a minimum free energy (MFE to gauge DNA sequences based on set thermodynamic properties. When compared to the best constraints of the Hamming distance, our method yielded better thermodynamic qualities. We then used our improved genetic algorithm to obtain lower-bound DNA sequence sets. Here, we discuss the effects of novel constraint parameters on the free energy gap.
Equilibrium thermodynamics - Callen's postulational approach
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
Metriplectic Gyrokinetics and Discretization Methods for the Landau Collision Integral
Hirvijoki, Eero; Burby, Joshua W.; Kraus, Michael
2017-10-01
We present two important results for the kinetic theory and numerical simulation of warm plasmas: 1) We provide a metriplectic formulation of collisional electrostatic gyrokinetics that is fully consistent with the First and Second Laws of Thermodynamics. 2) We provide a metriplectic temporal and velocity-space discretization for the particle phase-space Landau collision integral that satisfies the conservation of energy, momentum, and particle densities to machine precision, as well as guarantees the existence of numerical H-theorem. The properties are demonstrated algebraically. These two result have important implications: 1) Numerical methods addressing the Vlasov-Maxwell-Landau system of equations, or its reduced gyrokinetic versions, should start from a metriplectic formulation to preserve the fundamental physical principles also at the discrete level. 2) The plasma physics community should search for a metriplectic reduction theory that would serve a similar purpose as the existing Lagrangian and Hamiltonian reduction theories do in gyrokinetics. The discovery of metriplectic formulation of collisional electrostatic gyrokinetics is strong evidence in favor of such theory and, if uncovered, the theory would be invaluable in constructing reduced plasma models. Supported by U.S. DOE Contract Nos. DE-AC02-09-CH11466 (EH) and DE-AC05-06OR23100 (JWB) and by European Union's Horizon 2020 research and innovation Grant No. 708124 (MK).
Thermodynamics of a model solid with magnetoelastic coupling
Szałowski, K.; Balcerzak, T.; Jaščur, M.
2018-01-01
In the paper a study of a model magnetoelastic solid system is presented. The system of interest is a mean-field magnet with nearest-neighbour ferromagnetic interactions and the underlying s.c. crystalline lattice with the long-range Morse interatomic potential and the anharmonic Debye model for the lattice vibrations. The influence of the external magnetic field on the thermodynamics is investigated, with special emphasis put on the consequences of the magnetoelastic coupling, introduced by the power-law distance dependence of the magnetic exchange integral. Within the fully self-consistent, Gibbs energy-based formalism such thermodynamic quantities as the entropy, the specific heat as well as the lattice and magnetic response functions are calculated and discussed. To complete the picture, the magnetocaloric effect is characterized by analysis of the isothermal entropy change and the adiabatic temperature change in the presence of the external pressure.
Thermodynamics of ionic processes in solutions
International Nuclear Information System (INIS)
Krestov, G.A.
1984-01-01
The present nitions about the mechanism of solvation of atomic-molecular particles and the structure of electrolyte and non electrolyte solutions are given. From common positions a wide range of interrelated problems (general and thermodynamic characteristic of ions, thermodynamic characteristic of ion solvation and various ionic reactions in solutions, structural changes of the solvent in the above processes etc...) is considered. The latest scientific data including those on the effect on the thermodynamio properties of low temperatures, various impurities (air, water), large ions, peculiarities of the structure of solvent molecules reflected. Considerable attention is given to new conceptions definitions, structural notions as well as theoretical and experimental methods of obtaining quantitative characteristics of ion solvation
Achieving Integration in Mixed Methods Designs—Principles and Practices
Fetters, Michael D; Curry, Leslie A; Creswell, John W
2013-01-01
Mixed methods research offers powerful tools for investigating complex processes and systems in health and health care. This article describes integration principles and practices at three levels in mixed methods research and provides illustrative examples. Integration at the study design level occurs through three basic mixed method designs—exploratory sequential, explanatory sequential, and convergent—and through four advanced frameworks—multistage, intervention, case study, and participatory. Integration at the methods level occurs through four approaches. In connecting, one database links to the other through sampling. With building, one database informs the data collection approach of the other. When merging, the two databases are brought together for analysis. With embedding, data collection and analysis link at multiple points. Integration at the interpretation and reporting level occurs through narrative, data transformation, and joint display. The fit of integration describes the extent the qualitative and quantitative findings cohere. Understanding these principles and practices of integration can help health services researchers leverage the strengths of mixed methods. PMID:24279835
Thermodynamics for the practicing engineer
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.
Pethica, Brian A
2010-07-21
Interpretations of data in the extensive literature on the unfolding of proteins in aqueous solution follow a variety of methods involving assumptions leading to estimates of thermodynamic quantities associated with the unfolding transition. Inconsistencies and thermodynamic errors in these methods are identified. Estimates of standard molar free energies and enthalpies of unfolding using incompletely defined equilibrium constants and the van't Hoff relation are unsound, and typically contradict model-free interpretation of the data. A widely used routine for estimating the change in heat capacity associated with unfolding based on changes in the unfolding temperature and enthalpy co-induced by addition of denaturant or protective additives is thermodynamically incorrect by neglect of the Phase Rule. Many models and simulations predicting thermodynamic measures of unfolding are presently making comparisons with insecure quantities derived by incorrect thermodynamic analyses of experimental data. Analysis of unfolding via the Gibbs-Duhem equation with the correct Phase Rule constraints avoids the assumptions associated with incomplete equilibrium constants and misuse of the van't Hoff relation, and applies equally to positive, negative, sitewise or diffuse solute binding to the protein. The method gives the necessary relations between the thermodynamic parameters for thermal and isothermal unfolding and is developed for the case of two-state unfolding. The differences in binding of denaturants or stabilizers to the folded and unfolded forms of the protein are identified as major determinants of the unfolding process. The Phase Rule requires the temperature and enthalpy of unfolding to depend generally on the protein concentration. The available evidence bears out this expectation for thermal unfolding, indicating that protein-protein interactions influence folding. A parallel dependence of the denaturant concentrations for isothermal unfolding on the protein
Directory of Open Access Journals (Sweden)
J. A. Sousa
2013-03-01
Full Text Available The objective of this study was to estimate thermodynamic data, such as standard enthalpy, entropy and Gibbs free energy changes of reaction and, consequently, chemical equilibrium constants, for a reaction system describing the hydrogen production from Liquefied Petroleum Gas (LPG. The acquisition of those properties was made using computational chemistry methods and the results were compared with experimental data reported in the literature. The reaction system of steam reforming of LPG was reported as a set of seven independent reactions involving the chemical species n-C4H10, C3H8, C2H6, C2H4, CH4, CO2, CO, H2O, H2 and solid carbon. Six computational approaches were used: Density Functional Theory (DFT employing Becke's three parameter hybrid exchange functional, and the Lee-Yang-Parr correlation functional (B3LYP using the 6-31G++(d,p basis set and the composite methods CBS-QB3, Gaussian-1 (G1, Gaussian-2 (G2, Gaussian-3 (G3 and Gaussian-4 (G4. Mole fractions of the system components were also determined between 873.15 and 1173.15 K, at 1 atm and a feed with a stoichiometric amount of water. Results showed that the hybrid functional B3LYP/6-31G++(d,p, G3 and G4 theories were the most appropriated methods to predict the properties of interest. Gaussian-3 and Gaussian-4 theories are expected to be good thermodynamic data predictors and the known efficient prediction of vibrational frequencies by B3LYP is probably the source of the good agreement found in this study. This last methodology is of special interest since it presents low computational cost, which is important when more complex molecular systems are considered.
Surface charge algebra in gauge theories and thermodynamic integrability
International Nuclear Information System (INIS)
Barnich, Glenn; Compere, Geoffrey
2008-01-01
Surface charges and their algebra in interacting Lagrangian gauge field theories are constructed out of the underlying linearized theory using techniques from the variational calculus. In the case of exact solutions and symmetries, the surface charges are interpreted as a Pfaff system. Integrability is governed by Frobenius' theorem and the charges associated with the derived symmetry algebra are shown to vanish. In the asymptotic context, we provide a generalized covariant derivation of the result that the representation of the asymptotic symmetry algebra through charges may be centrally extended. Comparison with Hamiltonian and covariant phase space methods is made. All approaches are shown to agree for exact solutions and symmetries while there are differences in the asymptotic context
Numerical method of singular problems on singular integrals
International Nuclear Information System (INIS)
Zhao Huaiguo; Mou Zongze
1992-02-01
As first part on the numerical research of singular problems, a numerical method is proposed for singular integrals. It is shown that the procedure is quite powerful for solving physics calculation with singularity such as the plasma dispersion function. Useful quadrature formulas for some class of the singular integrals are derived. In general, integrals with more complex singularities can be dealt by this method easily
Study of thermodynamic water properties and moisture sorption hysteresis of mango skin
Directory of Open Access Journals (Sweden)
Silvio José Ferreira de Souza
2015-03-01
Full Text Available The equilibrium moisture content for adsorption and desorption isotherms of mango skin was determined using the static gravimetric method at temperatures of 20, 26, 33, 38 and 44 oC in the 0.056 to 0.873 water activity range. Both sorption curves show a decrease in equilibrium moisture content as the temperature increasing. The hysteresis effect was observed at constant water activity. The Guggenheim, Anderson, and de Boer (GAB model presented the best fitting accuracy among a group of models and was used to determine the thermodynamic properties of water sorption. Integral enthalpy and integral entropy areas showed inverted values for the adsorption and desorption isotherms over the wide range of water activity studied. These values confirm, in energetic terms, the difference between adsorption and desorption isotherms observed in the hysteresis phenomenon. Finally, the Gibbs free energy revealed that the sorption process was spontaneous for both sorption isotherms.
Statistical physics and thermodynamics an introduction to key concepts
Rau, Jochen
2017-01-01
Statistical physics and thermodynamics describe the behaviour of systems on the macroscopic scale. Their methods are applicable to a wide range of phenomena: from refrigerators to the interior of stars, from chemical reactions to magnetism. Indeed, of all physical laws, the laws of thermodynamics are perhaps the most universal. This text provides a concise yet thorough introduction to the key concepts which underlie statistical physics and thermodynamics. It begins with a review of classical probability theory and quantum theory, as well as a careful discussion of the notions of information and entropy, prior to embarking on the development of statistical physics proper. The crucial steps leading from the microscopic to the macroscopic domain are rendered transparent. In particular, the laws of thermodynamics are shown to emerge as natural consequences of the statistical framework. While the emphasis is on clarifying the basic concepts, the text also contains many applications and classroom-tested exercises,...
International Nuclear Information System (INIS)
Salimi, Mohsen; Amidpour, Majid
2017-01-01
Highlights: • Integration of small MED unit with gas engine power cycle is studied in this paper. • Modeling, simulation, parametric study and sensitivity analysis were performed. • A thermodynamic model for heat recovery and power generation of the gas engine has been presented. • Annualized Cost of System (ACS) has been employed for economic assessment. • Economic feasibilty dependence of integrated system on natural gas and water prices has been investigated. - Abstract: Due to thermal nature of multi-effect desalination (MED), its integration with a suitable power cycle is highly desirable for waste heat recovery. One of the proper power cycle for proposed integration is internal combustion engine (ICE). The exhaust gas heat of ICE is used to produce motive steam for the required heat for the first effect of MED system. Also, the water jacket heat is utilized in a heat exchanger to pre-heat the seawater. This paper studies a thermodynamic model for a tri-generation system composed of ICE integrated with MED. The ICE thermodynamic model has been used in place of different empirical efficiency relations to estimate performance – load curves reasonably. The entire system performance has been coded in MATLAB, and the results of proposed thermodynamic model for the engine have been verified by manufacturer catalogue. By increasing the engine load from 40% to 100%, the water production of MED unit will increase from 4.38 cubic meters per day to 26.78 cubic meters per day and the tri-generation efficiency from 31% to 56%. Economic analyses of the MED unit integrated with ICE was performed based on Annualized Cost of System method. This integration makes the system more economical. It has been determined that in higher market prices for fresh water (more than 7 US$ per cubic meter), the increase in effects number is more significant to the period of return decrement.
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
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
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
Thermodynamic modeling of the Ce-Zn and Pr-Zn systems
International Nuclear Information System (INIS)
Wang, C.P.; Chen, X.; Liu, X.J.; Pan, F.S.; Ishida, K.
2008-01-01
In order to develop the thermodynamic database of phase equilibria in the Mg-Zn-Re (Re: rare earth element) base alloys, the thermodynamic assessments of the Ce-Zn and Pr-Zn systems were carried out by using the calculation of phase diagrams (CALPHAD) method on the basis of the experimental data including thermodynamic properties and phase equilibria. Based on the available experimental data, Gibbs free energies of the solution phases (liquid, bcc, fcc, hcp and dhcp) were modeled by the subregular solution model with the Redlich-Kister formula, and those of the intermetallic compounds were described by the sublattice model. A consistent set of thermodynamic parameters has been derived for describing the Gibbs free energies of each solution phase and intermetallic compound in the Ce-Zn and Pr-Zn binary systems. An agreement between the present calculated results and experimental data is obtained
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.
Statistical black-hole thermodynamics
International Nuclear Information System (INIS)
Bekenstein, J.D.
1975-01-01
Traditional methods from statistical thermodynamics, with appropriate modifications, are used to study several problems in black-hole thermodynamics. Jaynes's maximum-uncertainty method for computing probabilities is used to show that the earlier-formulated generalized second law is respected in statistically averaged form in the process of spontaneous radiation by a Kerr black hole discovered by Hawking, and also in the case of a Schwarzschild hole immersed in a bath of black-body radiation, however cold. The generalized second law is used to motivate a maximum-entropy principle for determining the equilibrium probability distribution for a system containing a black hole. As an application we derive the distribution for the radiation in equilibrium with a Kerr hole (it is found to agree with what would be expected from Hawking's results) and the form of the associated distribution among Kerr black-hole solution states of definite mass. The same results are shown to follow from a statistical interpretation of the concept of black-hole entropy as the natural logarithm of the number of possible interior configurations that are compatible with the given exterior black-hole state. We also formulate a Jaynes-type maximum-uncertainty principle for black holes, and apply it to obtain the probability distribution among Kerr solution states for an isolated radiating Kerr hole
Pathway Thermodynamics Highlights Kinetic Obstacles in Central Metabolism
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
Numerov iteration method for second order integral-differential equation
International Nuclear Information System (INIS)
Zeng Fanan; Zhang Jiaju; Zhao Xuan
1987-01-01
In this paper, Numerov iterative method for second order integral-differential equation and system of equations are constructed. Numerical examples show that this method is better than direct method (Gauss elimination method) in CPU time and memoy requireing. Therefore, this method is an efficient method for solving integral-differential equation in nuclear physics
Tisdell, C. C.
2017-01-01
Solution methods to exact differential equations via integrating factors have a rich history dating back to Euler (1740) and the ideas enjoy applications to thermodynamics and electromagnetism. Recently, Azevedo and Valentino presented an analysis of the generalized Bernoulli equation, constructing a general solution by linearizing the problem…
International Nuclear Information System (INIS)
Li, Ruijie; Grosu, Lavinia; Queiros-Conde, Diogo
2016-01-01
Highlights: • A gamma Stirling engine has been optimized using FPDT method by multi-objective criteria. • Genetic algorithm and decision making methods were used to get Pareto frontier and optimum points. • It shows: total thermal conductance, hot temperature, stroke and diameter ratios can be improved. - Abstract: In this paper, a solar energy powered gamma type SE has been optimized using Finite Physical Dimensions Thermodynamics (FPDT) method by multi-objective criteria. Genetic algorithm was used to get the Pareto frontier, and optimum points were obtained using the decision making methods of LINMAP and TOPSIS. The optimization results have been compared with those obtained using the ecological method. It was shown that the multi-objective optimization in this paper has a better balance among the optimizing criteria (maximum mechanical power, maximum thermal efficiency and minimum entropy generation flow). The effects of the hot source temperature and the total thermal conductance of the engine on the Pareto frontier have been also studied. This sensibility study shows that an increase in the hot reservoir temperature can increase the output mechanical power, the thermal efficiency of the engine, but also the entropy generation rate. In addition to this, an increase of the total thermal conductance of the engine can strongly increase the output mechanical power and only slightly increase the thermal efficiency. These results allow us to improve the engine performance after some modifications as geometrical dimensions (diameter, stroke, heat exchange surface, etc.) and physical parameters (temperature, thermal conductivity).
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
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...
Achieving integration in mixed methods designs-principles and practices.
Fetters, Michael D; Curry, Leslie A; Creswell, John W
2013-12-01
Mixed methods research offers powerful tools for investigating complex processes and systems in health and health care. This article describes integration principles and practices at three levels in mixed methods research and provides illustrative examples. Integration at the study design level occurs through three basic mixed method designs-exploratory sequential, explanatory sequential, and convergent-and through four advanced frameworks-multistage, intervention, case study, and participatory. Integration at the methods level occurs through four approaches. In connecting, one database links to the other through sampling. With building, one database informs the data collection approach of the other. When merging, the two databases are brought together for analysis. With embedding, data collection and analysis link at multiple points. Integration at the interpretation and reporting level occurs through narrative, data transformation, and joint display. The fit of integration describes the extent the qualitative and quantitative findings cohere. Understanding these principles and practices of integration can help health services researchers leverage the strengths of mixed methods. © Health Research and Educational Trust.
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
Integral Methods in Science and Engineering
Constanda, Christian
2011-01-01
An enormous array of problems encountered by scientists and engineers are based on the design of mathematical models using many different types of ordinary differential, partial differential, integral, and integro-differential equations. Accordingly, the solutions of these equations are of great interest to practitioners and to science in general. Presenting a wealth of cutting-edge research by a diverse group of experts in the field, Integral Methods in Science and Engineering: Computational and Analytic Aspects gives a vivid picture of both the development of theoretical integral techniques
Coherence and measurement in quantum thermodynamics.
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.
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...
Thermodynamic advantages of nuclear desalination through reverse osmosis
International Nuclear Information System (INIS)
Bhattacharyya, K.P.; Prabhakar, S.; Tewari, P.K.
2009-01-01
Seawater Reverse Osmosis (SWRO) integrated with nuclear power station has significant thermodynamic advantages since it can utilize the waste heat available in the condenser cooling circuit and electrical power from the nuclear power plant with provision for using grid power in case of exigencies and shared infrastructure. Coupling of RO plants to the reactor is simple and straightforward and power loss due to RO unit, resulting in the loss of load, does not impact reactor turbine. Product water contamination probability is also very less since it has in-built mechanical barrier. Preheat reverse osmosis desalination has many thermodynamic advantages and studies have indicated improved performance characteristics thereby leading to savings in operational cost. The significant advantages include the operational flexibility of the desalination systems even while power plant is non-operational and non-requirement of safety systems for resource utilization. This paper brings out a comprehensive assessment of reverse osmosis process as a stand-alone nuclear desalination system. (author)
Thermodynamically efficient solar concentrators
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
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)
DEFF Research Database (Denmark)
Nørholm, Ann-Beth; Francotte, Pierre; Goffin, Eric
2014-01-01
, and 5a (5-F) and 5b (6-F) are entropy driven. For 5d (8-F), both quantities were equal in size. Thermodynamic integration (TI) and one-step perturbation (OSP) were used to calculate the relative binding affinity of the modulators. The OSP calculations had a higher predictive power than those from TI......,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxides. Measurements of ligand binding by isothermal titration calorimetry (ITC) showed similar binding affinities for the modulator series at the GluA2 LBD but differences in the thermodynamic driving forces. Binding of 5c (7-F) and 6 (no-F) is enthalpy driven......, and combined with the shorter total simulation time, we found the OSP method to be more effective for this setup. Furthermore, from the molecular dynamics simulations, we extracted the enthalpies and entropies, and along with the ITC data, this suggested that the differences in binding free energies...
Kaufman, Myron
2002-01-01
Ideal for one- or two-semester courses that assume elementary knowledge of calculus, This text presents the fundamental concepts of thermodynamics and applies these to problems dealing with properties of materials, phase transformations, chemical reactions, solutions and surfaces. The author utilizes principles of statistical mechanics to illustrate key concepts from a microscopic perspective, as well as develop equations of kinetic theory. The book provides end-of-chapter question and problem sets, some using Mathcad™ and Mathematica™; a useful glossary containing important symbols, definitions, and units; and appendices covering multivariable calculus and valuable numerical methods.
Recent Advances in the Method of Forces: Integrated Force Method of Structural Analysis
Patnaik, Surya N.; Coroneos, Rula M.; Hopkins, Dale A.
1998-01-01
Stress that can be induced in an elastic continuum can be determined directly through the simultaneous application of the equilibrium equations and the compatibility conditions. In the literature, this direct stress formulation is referred to as the integrated force method. This method, which uses forces as the primary unknowns, complements the popular equilibrium-based stiffness method, which considers displacements as the unknowns. The integrated force method produces accurate stress, displacement, and frequency results even for modest finite element models. This version of the force method should be developed as an alternative to the stiffness method because the latter method, which has been researched for the past several decades, may have entered its developmental plateau. Stress plays a primary role in the development of aerospace and other products, and its analysis is difficult. Therefore, it is advisable to use both methods to calculate stress and eliminate errors through comparison. This paper examines the role of the integrated force method in analysis, animation and design.
ASPECTS OF INTEGRATION MANAGEMENT METHODS
Directory of Open Access Journals (Sweden)
Artemy Varshapetian
2015-10-01
Full Text Available For manufacturing companies to succeed in today's unstable economic environment, it is necessary to restructure the main components of its activities: designing innovative product, production using modern reconfigurable manufacturing systems, a business model that takes into account the global strategy and management methods using modern management models and tools. The first three components are discussed in numerous publications, for example, (Koren, 2010 and is therefore not considered in the article. A large number of publications devoted to the methods and tools of production management, for example (Halevi, 2007. On the basis of what was said in the article discusses the possibility of the integration of only three methods have received in recent years, the most widely used, namely: Six Sigma method - SS (George et al., 2005 and supplements its-Design for six sigm? - DFSS (Taguchi, 2003; Lean production transformed with the development to the "Lean management" and further to the "Lean thinking" - Lean (Hirano et al., 2006; Theory of Constraints, developed E.Goldratt - TOC (Dettmer, 2001. The article investigates some aspects of this integration: applications in diverse fields, positive features, changes in management structure, etc.
Integrated Substrate and Thin Film Design Methods
National Research Council Canada - National Science Library
Thaler, Stephen
1999-01-01
... binary and ternary chemical systems. While many of these hypothetical materials are anticipated to be thermodynamically stable, they are most likely kinetically inaccessible via typical bulk chemistry routes...
Integrated Substrate and Thin Film Design Methods
National Research Council Canada - National Science Library
Thaler, Stephen
1999-01-01
... binary and ternary chemical systems. While many of these hypothetical materials are anticipated to be thermodynamically stable, the are most likely kinetically inaccessible via typical bulk chemistry routes...
Thermodynamics in Loop Quantum Cosmology
International Nuclear Information System (INIS)
Li, L.F.; Zhu, J.Y.
2009-01-01
Loop quantum cosmology (LQC) is very powerful to deal with the behavior of early universe. Moreover, the effective loop quantum cosmology gives a successful description of the universe in the semiclassical region. We consider the apparent horizon of the Friedmann-Robertson-Walker universe as a thermodynamical system and investigate the thermodynamics of LQC in the semiclassical region. The effective density and effective pressure in the modified Friedmann equation from LQC not only determine the evolution of the universe in LQC scenario but also are actually found to be the thermodynamic quantities. This result comes from the energy definition in cosmology (the Misner-Sharp gravitational energy) and is consistent with thermodynamic laws. We prove that within the framework of loop quantum cosmology, the elementary equation of equilibrium thermodynamics is still valid.
Meysman, F.J.R.; Bruers, S.
2007-01-01
Because ecosystems fit so nicely the framework of a “dissipative system”, a better integration of thermodynamic and ecological perspectives could benefit the quantitative analysis of ecosystems. One obstacle is that traditional food web models are solely based upon the principles of mass and energy
Energy Technology Data Exchange (ETDEWEB)
Jakse, Noel; Bretonnet, Jean-Louis [Laboratoire de Theorie de la Matiere Condensee, Universite de Metz, 1 Boulevard FD Arago, 57078 Metz Cedex 3 (France)
2003-12-08
Understanding the interatomic interactions in noble gases remains one of the fundamental problems not completely solved to date. From small-angle neutron scattering experiments it is well-known that three-body forces exist and cannot be neglected. On the theoretical side, semi-analytic and simulation methods have been used to reveal the nature of these many-body interactions. The purpose of the present work is to provide an overview of the different three-body contributions to the interactions and their relative importance in describing the structural and thermodynamic properties for noble gases by means of the integral equation theory and molecular dynamics simulations. We examine the relevance of the effective state-dependent pair potential in this framework, as well as the self-consistency problem that we are faced with in the integral equation theory.
Thermodynamic model and parametric analysis of a tubular SOFC module
Campanari, Stefano
Solid oxide fuel cells (SOFCs) have been considered in the last years as one of the most promising technologies for very high-efficiency electric energy generation from natural gas, both with simple fuel cell plants and with integrated gas turbine-fuel cell systems. Among the SOFC technologies, tubular SOFC stacks with internal reforming have emerged as one of the most mature technology, with a serious potential for a future commercialization. In this paper, a thermodynamic model of a tubular SOFC stack, with natural gas feeding, internal reforming of hydrocarbons and internal air preheating is proposed. In the first section of the paper, the model is discussed in detail, analyzing its calculating equations and tracing its logical steps; the model is then calibrated on the available data for a recently demonstrated tubular SOFC prototype plant. In the second section of the paper, it is carried out a detailed parametric analysis of the stack working conditions, as a function of the main operating parameters. The discussion of the results of the thermodynamic and parametric analysis yields interesting considerations about partial load SOFC operation and load regulation, and about system design and integration with gas turbine cycles.
Thermodynamics of sublimation and solvation for bicyclo-derivatives of 1,3-thiazine
International Nuclear Information System (INIS)
Ol’khovich, Marina V.; Blokhina, Svetlana V.; Sharapova, Angelica V.; Perlovich, German L.; Proshin, Alexey N.
2013-01-01
Highlights: • Temperature dependencies of saturated vapor pressure of new bicyclo-derivatives were obtained. • Thermodynamic functions of sublimation and solvation were calculated. • The correlations between thermodynamic functions and molecular descriptors are discussed. - Abstract: Temperature dependencies of saturated vapor pressure of novel bicyclo-derivatives of 1,3-thiazine with methoxy- and carbonyl-substituents have been obtained by method of transference by means of an inert gas carrier. Thermodynamic functions of sublimation have been calculated. Correlations between thermodynamic functions of sublimation and thermophysical properties of the substances and molecular descriptors have been established. The enthalpies of solvation of compounds were calculated using the measured values of enthalpies of sublimation and of standard enthalpies of solution in hexane and buffer
Choice of the thermodynamic variables
International Nuclear Information System (INIS)
Balian, R.
1985-09-01
Some basic ideas of thermodynamics and statistical mechanics, both at equilibrium and off equilibrium, are recalled. In particular, the selection of relevant variables which underlies any macroscopic description is discussed, together with the meaning of the various thermodynamic quantities, in order to set the thermodynamic approaches used in nuclear physics in a general prospect [fr
Conditioning and Robustness of RNA Boltzmann Sampling under Thermodynamic Parameter Perturbations.
Rogers, Emily; Murrugarra, David; Heitsch, Christine
2017-07-25
Understanding how RNA secondary structure prediction methods depend on the underlying nearest-neighbor thermodynamic model remains a fundamental challenge in the field. Minimum free energy (MFE) predictions are known to be "ill conditioned" in that small changes to the thermodynamic model can result in significantly different optimal structures. Hence, the best practice is now to sample from the Boltzmann distribution, which generates a set of suboptimal structures. Although the structural signal of this Boltzmann sample is known to be robust to stochastic noise, the conditioning and robustness under thermodynamic perturbations have yet to be addressed. We present here a mathematically rigorous model for conditioning inspired by numerical analysis, and also a biologically inspired definition for robustness under thermodynamic perturbation. We demonstrate the strong correlation between conditioning and robustness and use its tight relationship to define quantitative thresholds for well versus ill conditioning. These resulting thresholds demonstrate that the majority of the sequences are at least sample robust, which verifies the assumption of sampling's improved conditioning over the MFE prediction. Furthermore, because we find no correlation between conditioning and MFE accuracy, the presence of both well- and ill-conditioned sequences indicates the continued need for both thermodynamic model refinements and alternate RNA structure prediction methods beyond the physics-based ones. Copyright © 2017. Published by Elsevier Inc.
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
The OpenCalphad thermodynamic software interface
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
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)
A Zeroth Law Compatible Model to Kerr Black Hole Thermodynamics
Directory of Open Access Journals (Sweden)
Viktor G. Czinner
2017-02-01
Full Text Available We consider the thermodynamic and stability problem of Kerr black holes arising from the nonextensive/nonadditive nature of the Bekenstein–Hawking entropy formula. Nonadditive thermodynamics is often criticized by asserting that the zeroth law cannot be compatible with nonadditive composition rules, so in this work we follow the so-called formal logarithm method to derive an additive entropy function for Kerr black holes also satisfying the zeroth law’s requirement. Starting from the most general, equilibrium compatible, nonadditive entropy composition rule of Abe, we consider the simplest non-parametric approach that is generated by the explicit nonadditive form of the Bekenstein–Hawking formula. This analysis extends our previous results on the Schwarzschild case, and shows that the zeroth law-compatible temperature function in the model is independent of the mass–energy parameter of the black hole. By applying the Poincaré turning point method, we also study the thermodynamic stability problem in the system.
Thermodynamic and Spectrophotometric Studies of Electron Donor ...
African Journals Online (AJOL)
Some features of the formed complex, such as molar ratio of the reaction and effect of time ... Thermodynamic parameters were determined as well, the method was ... enthalpy change (ÄH) was steady at -0.254 kcal.mol-1 while the free energy ...
Artificial intelligent methods for thermodynamic evaluation of ammonia-water refrigeration systems
International Nuclear Information System (INIS)
Sencan, Arzu
2006-01-01
In this paper, Linear Regression and M5'Rules models within Data Mining Process and Artificial Neural Network (ANN) model for thermodynamic evaluation of ammonia-water absorption refrigeration systems was carried out. A new formulation based on ANN model is presented for the analysis of ammonia-water absorption refrigeration systems (AWRS) because the optimal result was obtained by using ANN Model. Thermodynamic analysis of the AWRS is very complex because of analytic functions used for calculating the properties of fluid couples and simulation programs. Therefore, it is extremely difficult to perform analysis of this system. COP and f are estimated depending on the temperatures of system component and concentration values. Using the weights obtained from the trained network a new formulation is presented for the calculation of the COP and f; the use of ANN is proliferating with high speed in simulation. The R 2 -values obtained when unknown data were used to the networks was 0.9996 and 0.9873 for the circulation ratio and COP respectively which is very satisfactory. The use of this new formulation, which can be employed with any programming language or spreadsheet program for the estimation of the circulation ratio and COP of AWRS, as described in this paper, may make the use of dedicated ANN software unnecessary
Thermodynamics of Accelerating Black Holes.
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.
Thermodynamic geometry of black holes in f(R) gravity
International Nuclear Information System (INIS)
Soroushfar, Saheb; Saffari, Reza; Kamvar, Negin
2016-01-01
In this paper, we consider three types (static, static charged, and rotating charged) of black holes in f(R) gravity. We study the thermodynamical behavior, stability conditions, and phase transition of these black holes. It is shown that the number and type of phase transition points are related to different parameters, which shows the dependency of the stability conditions to these parameters. Also, we extend our study to different thermodynamic geometry methods (Ruppeiner, Weinhold, and GTD). Next, we investigate the compatibility of curvature scalar of geothermodynamic methods with phase transition points of the above black holes. In addition, we point out the effect of different values of the spacetime parameters on the stability conditions of mentioned black holes. (orig.)
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.
Thermodynamics of the Apparent Horizon in FRW Universe with Massive Gravity
International Nuclear Information System (INIS)
Li Hui; Zhang Yi
2013-01-01
Applying Clausius relation with energy-supply defined by the unified first law of thermodynamics formalism to the apparent horizon of a massive gravity model in cosmology proposed lately, the corrected entropic formula of the apparent horizon is obtained with the help of the modified Friedmann equations. This entropy-area relation, together with the identified Misner-Sharp internal energy, verifies the first law of thermodynamics for the apparent horizon with a volume change term for consistency. On the other hand, by means of the corrected entropy-area formula and the Clausius relation δQ = T d S, where the heat Bow δQ is the energy-supply of pure matter projecting on the vector ξ tangent to the apparent horizon and should be looked on as the amount of energy crossing the apparent horizon during the time interval dt and the temperature of the apparent horizon for energy crossing during the same interval is 1/(2πr A ), the modified Friedmann equations governing the dynamical evolution of the universe are reproduced with the known energy density and pressure of massive graviton. The integration constant is found to correspond to a cosmological term which could be absorbed into the energy density of matter. Having established the correspondence of massive cosmology with the unified first law of thermodynamics on the apparent horizon, the validity of the generalized second law of thermodynamics is also discussed by assuming the thermal equilibrium between the apparent horizon and the matter field bounded by the apparent horizon. It is found that, in the limit H c → 0, which recovers the Minkowski reference metric solution in the fiat case, the generalized second law of thermodynamics holds if α 3 + 4α 4 3 = α 4 = 0, the generalized second law of thermodynamics could be violated. (general)
THERMODYNAMIC PARAMETERS OF LEAD SULFIDE CRYSTALS IN THE CUBIC PHASE
Directory of Open Access Journals (Sweden)
T. O. Parashchuk
2016-07-01
Full Text Available Geometric and thermodynamic parameters of cubic PbS crystals were obtained using the computer calculations of the thermodynamic parameters within density functional theory method DFT. Cluster models for the calculation based on the analysis of the crystal and electronic structure. Temperature dependence of energy ΔE and enthalpy ΔH, Gibbs free energy ΔG, heat capacity at constant pressure CP and constant volume CV, entropy ΔS were determined on the basis of ab initio calculations of the crystal structure of molecular clusters. Analytical expressions of temperature dependences of thermodynamic parameters which were approximated with quantum-chemical calculation points have been presented. Experimental results compared with theoretically calculated data.
Experimental determination of thermodynamic equilibrium in biocatalytic transamination.
Tufvesson, Pär; Jensen, Jacob S; Kroutil, Wolfgang; Woodley, John M
2012-08-01
The equilibrium constant is a critical parameter for making rational design choices in biocatalytic transamination for the synthesis of chiral amines. However, very few reports are available in the scientific literature determining the equilibrium constant (K) for the transamination of ketones. Various methods for determining (or estimating) equilibrium have previously been suggested, both experimental as well as computational (based on group contribution methods). However, none of these were found suitable for determining the equilibrium constant for the transamination of ketones. Therefore, in this communication we suggest a simple experimental methodology which we hope will stimulate more accurate determination of thermodynamic equilibria when reporting the results of transaminase-catalyzed reactions in order to increase understanding of the relationship between substrate and product molecular structure on reaction thermodynamics. Copyright © 2012 Wiley Periodicals, Inc.
Directory of Open Access Journals (Sweden)
Martin Adámek
2016-12-01
Full Text Available The characterization and monitoring of thermal processes in thermodynamic systems can be performed using the thermodynamic sensors (TDS. The basic idea of thermodynamic sensor is possible to use in many various applications (eq. monitoring of frictional heat, thermal radiation, pollution of cleaning fluid, etc.. One of application areas, where the thermodynamic sensor can find the new area for a using, is a production of milk products - cheese, yogurt, kefir, etc. This paper describes the estimated possibilities, advantages and disadvantages of the use of thermodynamic sensors in diary productions and simple experiments for characterization and monitoring of basic operations in milk production process by thermodynamic sensors. The milk products are often realized by fermenting or renneting process. Final stages of fermentation and renneting processes are often determined on the base of sensory evaluation, pH measurement or by analytical method. The exact time of the fermentation process completion is dependent on various parameters and is often the company know-how. The fast, clean and simple non-analytical non-contact method for monitoring and for the determination of process final stages does not exist in this time. Tests of fermentation process, renneting process and yoghurt process by thermodynamic sensors were characterized and measured in this work. Measurement of activity yeasts was tested in first series of experiments. In second series of experiments, measurement of processes in milk production was tested. First results of simple experiments show that the thermodynamic sensors might be used for determination of time behaviour of these processes. Therefore, the milk products (cheese, yogurt, kefir, etc. is opened as a one of new application areas, where the thermodynamic sensor can be used.
Thermodynamics of dehydration process of uranyl nitrate pentahydrate of thorium
International Nuclear Information System (INIS)
Khamidov, F.A.; Mirsaidov, I.U.; Nazarov, K.M.; Nasriddinov, S.K.; Badalov, A.B.
2010-01-01
Present article is devoted to thermodynamics of dehydration process of uranyl nitrate pentahydrate of thorium. The results of researches of dehydration process of uranyl nitrate pentahydrate of thorium Th(NO_3)_4·5H_2O were considered. The researches were carried out by means of tensimeter method with membrane zero-manometer under equilibrium conditions and at 300-450 K temperature ranges. The thermodynamic characteristics of dehydration process of initial crystalline hydrate was defined.
Generalization of Gibbs Entropy and Thermodynamic Relation
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.
Li, Haibin; He, Yun; Nie, Xiaobo
2018-01-01
Structural reliability analysis under uncertainty is paid wide attention by engineers and scholars due to reflecting the structural characteristics and the bearing actual situation. The direct integration method, started from the definition of reliability theory, is easy to be understood, but there are still mathematics difficulties in the calculation of multiple integrals. Therefore, a dual neural network method is proposed for calculating multiple integrals in this paper. Dual neural network consists of two neural networks. The neural network A is used to learn the integrand function, and the neural network B is used to simulate the original function. According to the derivative relationships between the network output and the network input, the neural network B is derived from the neural network A. On this basis, the performance function of normalization is employed in the proposed method to overcome the difficulty of multiple integrations and to improve the accuracy for reliability calculations. The comparisons between the proposed method and Monte Carlo simulation method, Hasofer-Lind method, the mean value first-order second moment method have demonstrated that the proposed method is an efficient and accurate reliability method for structural reliability problems.
Hamilton, Joshua J.; Dwivedi, Vivek; Reed, Jennifer L.
2013-01-01
Constraint-based methods provide powerful computational techniques to allow understanding and prediction of cellular behavior. These methods rely on physiochemical constraints to eliminate infeasible behaviors from the space of available behaviors. One such constraint is thermodynamic feasibility, the requirement that intracellular flux distributions obey the laws of thermodynamics. The past decade has seen several constraint-based methods that interpret this constraint in different ways, including those that are limited to small networks, rely on predefined reaction directions, and/or neglect the relationship between reaction free energies and metabolite concentrations. In this work, we utilize one such approach, thermodynamics-based metabolic flux analysis (TMFA), to make genome-scale, quantitative predictions about metabolite concentrations and reaction free energies in the absence of prior knowledge of reaction directions, while accounting for uncertainties in thermodynamic estimates. We applied TMFA to a genome-scale network reconstruction of Escherichia coli and examined the effect of thermodynamic constraints on the flux space. We also assessed the predictive performance of TMFA against gene essentiality and quantitative metabolomics data, under both aerobic and anaerobic, and optimal and suboptimal growth conditions. Based on these results, we propose that TMFA is a useful tool for validating phenotypes and generating hypotheses, and that additional types of data and constraints can improve predictions of metabolite concentrations. PMID:23870272
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
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...
A thermodynamic approach to choosing pervaporatives membranes
Directory of Open Access Journals (Sweden)
Mahacine Amrani
2006-09-01
Full Text Available This work describes separating a mixture of several components obtained as a product of methyl polymethyl metha- crylate (PMMA thermo-degradation. It was aimed at purifying methyl methacrylate monomer (MMA obtained by 95% mass thermal degradation to reach 99.5% maximum pervaporation concentration. This work studied the theory of pervaporation and applying the main thermodynamic criteria for choosing suitable polymer membranes for separating the MMA/PRP/ISB mixture. Such thermodynamic criteria were based on monomer interaction with and solubility on the membrane. The advantage of using this separation technique lies mainly in the fact that this method has low energy consumption compared to other processes, such as distillation or crystallisation.
Thermodynamics and statistical mechanics. [thermodynamic properties of gases
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
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...
Patel, Jinish; Jagia, Moksh; Bansal, Arvind Kumar; Patel, Sarsvatkumar
2015-11-01
Febuxostat (FXT), a xanthine oxidase inhibitor, is an interesting and unique molecule, which exhibits extensive polymorphism, with over 15 polymorphic forms reported to date. The primary purpose of the study was to characterize the three polymorphic forms with respect to their thermodynamic quantities and establish thermodynamic relationship between them. The polymorphs were characterized by thermal and powder X-ray diffraction methods. Three different methods were used to calculate the transition temperatures (Ttr) and thereby their thermodynamic relationships. Although the first and second method used calorimetric data (melting point and heat of fusion), the third method employed the use of configurational free energy phase diagram. The onset melting points of three polymorphic forms were found to be 482.89 ± 0.37 K for form I, 476.30 ± 1.21 K for form II, and 474.19 ± 0.11 K for form III. Moreover, the powder X-ray diffraction patterns for each form were also unique. The polymorphic pair of form I and II and of form I and III was found to be enantiotropic, whereas pair of form II and III was monotropic. Besides the relative thermodynamic aspects (free energy differences, enthalpy, entropy contributions) using different methods, the pharmaceutical implications and phase transformation aspects have also been covered. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.
Energy Technology Data Exchange (ETDEWEB)
Lothenbach, B.; Ochs, M. [BMG Engineering Ltd., Zuerich-Schlieren (Switzerland); Wanner, H.; Yui, Mikazu
1999-01-01
This report provides thermodynamic data for predicting concentrations of palladium, lead, tin, antimony, niobium and bismuth in geologic environments, and contributes to an integration of the JNC chemical thermodynamic database, JNC-TDB (previously PNC-TDB), for the performance analysis of geological isolation system of high-level radioactive wastes. Besides treating hydrolysis in detail, this report focuses on the formation of complexes or compounds with chloride, fluoride, carbonate, nitrate, sulfate and phosphate. Other important inorganic ligands (sulfide for lead and antimony, ammonia for palladium) are also included. In this study, the specific ion interaction theory (SIT) approach is used to extrapolate thermodynamic constants to zero ionic strength at 25degC. (author)
Mass spectrometric determination of the thermodynamic excess properties of ternary Fe-Co-Cr melts
International Nuclear Information System (INIS)
Schmidt, Harald; Tomiska, Josef
2004-01-01
Computer-aided Knudsen cell mass spectrometry is used for the thermodynamic investigations on ternary Fe-Co-Cr melts over the entire range of composition. The thermodynamic mixing behavior has been determined by means of the 'digital intensity-ratio' (DIR) method. The ternary thermodynamically adapted power (TAP) series concept is used for the algebraic representation of the molar excess properties. The corresponding TAP parameters, and the values of the molar excess quantities Z E (T, x) (Z is the Gibbs energy G, heat of mixing H, entropy S) as well as the thermodynamic activities of all three constituents at 1950 K are presented
THERMODYNAMIC ANALYSIS OF CARBON SEQUESTRATION METHODS IN LIGNITE POWER PLANTS
International Nuclear Information System (INIS)
Koroneos J. Christopher; Sakiltzis Christos; Rovas C. Dimitrios
2008-01-01
The green house effect is a very pressing issue of our times due to the big impact it will have in the future of life in our planet. The temperature increase of the earth which is the major impact of the greenhouse effect may change forever the climate and the way of life in many countries. It may lead to the reduction of agricultural production and at the end to famine, in several nations. The minimization of CO2 emissions and the introduction of new energy sources is the only solution to the catastrophe that is coming if inaction prevails. The objective of this work is to analyze the methods of the CO2 removal from the flue gases of power plants that use solid fuels. It is especially fit to the Greek conditions where the main fuel used is lignite. Three methods have been examined and compared thermodynamically. These are: (a) Removal of CO2 from the flue gas stream by absorption, (b) The combustion of lignite with pure oxygen and (c) The gasification of lignite. The lignite used in the analysis is the Greek lignite, produced at the Western Macedonia mines. The power plant, before carbon sequestration, has an efficiency of 39%, producing 330MW of electric power. After sequestration, the CO2 is compressed to pressures between 80-110 atm, before its final disposal. In the first method, the sequestration of CO2 is done utilizing a catalyst. The operation requires electricity and high thermal load which is received from low pressure steam extracted from the turbines. Additionally, electricity is required for the compression of the CO2 to 100 bars. This leads to a lower efficiency of the power plant by by 13%. In the second method, the lignite combustion is done with pure O2 produced at an air separation unit. The flue gasses are made up of CO2 and water vapor. This method requires electricity for carbon dioxide compression and the Air Separation unit, thus, the power plant efficiency is lowered by 26%. In the lignite gasification method, the products are a mixture of
How I Teach the Second Law of Thermodynamics
Kincanon, Eric
2013-01-01
An alternative method of presenting the second law of thermodynamics in introductory courses is presented. The emphasis is on statistical approaches as developed by Atkins. This has the benefit of stressing the statistical nature of the law.
Latella, Ivan; Pérez-Madrid, Agustín
2013-10-01
The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the interparticle distance. We compute the local entropy, Helmholtz free energy, and grand potential per particle in the microcanonical, canonical, and grand canonical ensembles, respectively. From the local entropy per particle we obtain the local equation of state of the system by using the condition of local thermodynamic equilibrium. This local equation of state has the form of the ideal gas equation of state, but with the density depending on the potential characterizing long-range interactions. By volume integration of the relation between the different thermodynamic potentials at the local level, we find the corresponding equation satisfied by the potentials at the global level. It is shown that the potential energy enters as a thermodynamic variable that modifies the global thermodynamic potentials. As a result, we find a generalized Gibbs-Duhem equation that relates the potential energy to the temperature, pressure, and chemical potential. For the marginal case where the power of the decaying interaction potential is equal to the dimension of the space, the usual Gibbs-Duhem equation is recovered. As examples of the application of this equation, we consider spatially uniform interaction potentials and the self-gravitating gas. We also point out a close relationship with the thermodynamics of small systems.
Surface free energy for systems with integrable boundary conditions
International Nuclear Information System (INIS)
Goehmann, Frank; Bortz, Michael; Frahm, Holger
2005-01-01
The surface free energy is the difference between the free energies for a system with open boundary conditions and the same system with periodic boundary conditions. We use the quantum transfer matrix formalism to express the surface free energy in the thermodynamic limit of systems with integrable boundary conditions as a matrix element of certain projection operators. Specializing to the XXZ spin-1/2 chain we introduce a novel 'finite temperature boundary operator' which characterizes the thermodynamical properties of surfaces related to integrable boundary conditions
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.
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.
Assessment of thermodynamic parameters of plasma shock wave
International Nuclear Information System (INIS)
Vasileva, O V; Isaev, Yu N; Budko, A A; Filkov, A I
2014-01-01
The work is devoted to the solution of the one-dimensional equation of hydraulic gas dynamics for the coaxial magneto plasma accelerator by means of Lax-Wendroff modified algorithm with optimum choice of the regularization parameter artificial viscosity. Replacement of the differential equations containing private derivatives is made by finite difference method. Optimum parameter of regularization artificial viscosity is added using the exact known decision of Soda problem. The developed algorithm of thermodynamic parameter calculation in a braking point is proved. Thermodynamic parameters of a shock wave in front of the plasma piston of the coaxial magneto plasma accelerator are calculated on the basis of the offered algorithm. Unstable high-frequency fluctuations are smoothed using modeling and that allows narrowing the ambiguity area. Results of calculation of gas dynamic parameters in a point of braking coincide with literary data. The chart 3 shows the dynamics of change of speed and thermodynamic parameters of a shock wave such as pressure, density and temperature just before the plasma piston
International Nuclear Information System (INIS)
Schwenke, G.K.
2001-01-01
The thermodynamics of the quaternary hydrogen-carbon oxygen-tungsten system and its binary and ternary sub-systems are reviewed. Published thermodynamic data are evaluated, and expression for free energies of formation are chosen. These expressions are integrated with and equilibrium-calculating algorithm, producing a powerful tool for understanding and improving the manufacture of tungsten and tungsten carbide. Three examples are presented: reduction/carburization of tungstic oxide with hydrogen, carbon, and methane. (author)
Microbial diversity arising from thermodynamic constraints
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.
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
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...
Thermodynamic treatment of nonphysical systems: formalism and an example (single-lane traffic)
International Nuclear Information System (INIS)
Reiss, H.; Hammerich, A.D.; Montroll, E.W.
1986-01-01
An effort is made to introduce thermodynamic and statistical thermodynamic methods into the treatment of nonphysical (e.g., social, economic, etc.) systems. Emphasis is placed on the use of the entire thermodynamic framework, not merely entropy. Entropy arises naturally, related in a simple manner to other measurables, but does not occupy a primary position in the theory. However, the maximum entropy formalism is a convenient procedure for deriving the thermodynamic analog framework in which undetermined multipliers are thermodynamic-like variables which summarize the collective behavior of the system. The authors discuss the analysis of Levine and his coworkers showing that the maximum entropy formalism is the unique algorithm for achieving consistent inference of probabilities. The thermodynamic-like formalism for treating a single lane of vehicular traffic is developed and applied to traffic in which the interaction between cars is chosen to be a particular form of the ''follow-the-leader'' type. The equation of state of the traffic, the distributions of velocity and headway, and the various thermodynamic-like parameters, e.g., temperature (collective sensitivity), pressure, etc. are determined for the example of the Holland Tunnel. Nearest-neighbor and pair correlation functions for the vehicles are also determined. Interesting and suggestive results are obtained
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.
International Nuclear Information System (INIS)
Tomiska, Josef
2009-01-01
Computer-aided Knudsen cell mass spectrometry is used for the thermodynamic investigations on ternary Au-Co-Pd melts over the entire range of composition. The 'digital intensity-ratio' (DIR)-method has been applied for the determination of the thermodynamic excess quantities, and the ternary thermodynamically adapted power (TAP) series concept is used for algebraic representation of the thermodynamic mixing behavior. The corresponding TAP parameters as well as the values of the molar excess Gibbs energies G E , of the molar heats of mixing H E , of the molar excess entropies S E , and of the thermodynamic activities at 1800 K are presented.
Thermodynamics of an accelerated expanding universe
International Nuclear Information System (INIS)
Wang Bin; Gong Yungui; Abdalla, Elcio
2006-01-01
We investigate the laws of thermodynamics in an accelerating universe driven by dark energy with a time-dependent equation of state. In the case we consider that the physically relevant part of the Universe is that enveloped by the dynamical apparent horizon, we have shown that both the first law and second law of thermodynamics are satisfied. On the other hand, if the boundary of the Universe is considered to be the cosmological event horizon the thermodynamical description based on the definitions of boundary entropy and temperature breaks down. No parameter redefinition can rescue the thermodynamics laws from such a fate, rendering the cosmological event horizon unphysical from the point of view of the laws of thermodynamics
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)
Bartholomew, Theodore T; Lockard, Allison J
2018-06-13
Mixed methods can foster depth and breadth in psychological research. However, its use remains in development in psychotherapy research. Our purpose was to review the use of mixed methods in psychotherapy research. Thirty-one studies were identified via the PRISMA systematic review method. Using Creswell & Plano Clark's typologies to identify design characteristics, we assessed each study for rigor and how each used mixed methods. Key features of mixed methods designs and these common patterns were identified: (a) integration of clients' perceptions via mixing; (b) understanding group psychotherapy; (c) integrating methods with cases and small samples; (d) analyzing clinical data as qualitative data; and (e) exploring cultural identities in psychotherapy through mixed methods. The review is discussed with respect to the value of integrating multiple data in single studies to enhance psychotherapy research. © 2018 Wiley Periodicals, Inc.
The thermodynamic database COST MP0602 for materials for high-temperature lead-free soldering
Czech Academy of Sciences Publication Activity Database
Kroupa, Aleš; Dinsdale, A.; Watson, A.; Vřešťál, J.; Zemanová, Adéla; Brož, P.
2012-01-01
Roč. 48, č. 3 (2012), s. 339-346 ISSN 1450-5339 R&D Projects: GA MŠk LD11024 Institutional support: RVO:68081723 Keywords : CALPHAD method * lead-free solders * thermodynamic database Subject RIV: BJ - Thermodynamics Impact factor: 1.435, year: 2012
A thermodynamic derivation of the stress-strain relations for Burgers media and related substances
Kluitenberg, G.A.
1968-01-01
A generalization is given of the author's thermodynamic theory for mechanical phenomena in continuous media. The developments are based on the general methods of non-equilibrium thermodynamics. Temperature effects are fully taken into account. It is assumed that several microscopic phenomena occur
Methods for enhancing numerical integration
International Nuclear Information System (INIS)
Doncker, Elise de
2003-01-01
We give a survey of common strategies for numerical integration (adaptive, Monte-Carlo, Quasi-Monte Carlo), and attempt to delineate their realm of applicability. The inherent accuracy and error bounds for basic integration methods are given via such measures as the degree of precision of cubature rules, the index of a family of lattice rules, and the discrepancy of uniformly distributed point sets. Strategies incorporating these basic methods often use paradigms to reduce the error by, e.g., increasing the number of points in the domain or decreasing the mesh size, locally or uniformly. For these processes the order of convergence of the strategy is determined by the asymptotic behavior of the error, and may be too slow in practice for the type of problem at hand. For certain problem classes we may be able to improve the effectiveness of the method or strategy by such techniques as transformations, absorbing a difficult part of the integrand into a weight function, suitable partitioning of the domain, transformations and extrapolation or convergence acceleration. Situations warranting the use of these techniques (possibly in an 'automated' way) are described and illustrated by sample applications
A non-extensive thermodynamic theory of ecological systems
Van Xuan, Le; Khac Ngoc, Nguyen; Lan, Nguyen Tri; Viet, Nguyen Ai
2017-06-01
After almost 30 years of development, it is not controversial issue that the so-called Tsallis entropy provides a useful approach to studying the complexity where the non-additivity of the systems under consideration is frequently met. Also, in the ecological research, Tsallis entropy, or in other words, q-entropy has been found itself as a generalized approach to define a range of diversity indices including Shannon-Wiener and Simpson indices. As a further stage of development in theoretical research, a thermodynamic theory based on Tsallis entropy or diversity indices in ecology has to be constructed for ecological systems to provide knowledge of ecological macroscopic behaviors. The standard method of theoretical physics is used in the manipulation and the equivalence between phenomenological thermodynamics and ecological aspects is the purpose of the ongoing research. The present work is in the line of the authors research to implement Tsallis non-extensivity approach to obtain the most important thermodynamic quantities of ecological systems such as internal energy Uq and temperature Tq based on a given modeled truncated Boltzmann distribution of the Whittaker plot for a dataset. These quantities have their own ecological meaning, especially the temperature Tq provides the insight of equilibrium condition among ecological systems as it is well-known in 0th law of thermodynamics.
Thermodynamics in finite time: A chemically driven engine
International Nuclear Information System (INIS)
Ondrechen, M.J.; Berry, R.S.; Andresen, B.
1980-01-01
The methods of finite time thermodynamics are applied to processes whose relaxation parameters are chemical rate coefficients within the working fluid. The direct optimization formalism used previously for heat engines with friction and finite heat transfer rates: termed the tricycle method: is extended to heat engines driven by exothermic reactions. The model is a flow reactor coupled by a heat exchanger to an engine. Conditions are established for the achievement of maximum power from such a system. Emphasis is on how the chemical kinetics control the finite-time thermodynamic extrema; first order, first order reversible, and second order reaction kinetics are analyzed. For the types of reactions considered here, there is always a finite positive flow rate in the reactor that yields maximum engine power. Maximum fuel efficiency is always attained in these systems at the uninteresting limit of zero flow rate
The Rate-Controlled Constrained-Equilibrium Approach to Far-From-Local-Equilibrium Thermodynamics
Directory of Open Access Journals (Sweden)
Hameed Metghalchi
2012-01-01
Full Text Available The Rate-Controlled Constrained-Equilibrium (RCCE method for the description of the time-dependent behavior of dynamical systems in non-equilibrium states is a general, effective, physically based method for model order reduction that was originally developed in the framework of thermodynamics and chemical kinetics. A generalized mathematical formulation is presented here that allows including nonlinear constraints in non-local equilibrium systems characterized by the existence of a non-increasing Lyapunov functional under the system’s internal dynamics. The generalized formulation of RCCE enables to clarify the essentials of the method and the built-in general feature of thermodynamic consistency in the chemical kinetics context. In this paper, we work out the details of the method in a generalized mathematical-physics framework, but for definiteness we detail its well-known implementation in the traditional chemical kinetics framework. We detail proofs and spell out explicit functional dependences so as to bring out and clarify each underlying assumption of the method. In the standard context of chemical kinetics of ideal gas mixtures, we discuss the relations between the validity of the detailed balance condition off-equilibrium and the thermodynamic consistency of the method. We also discuss two examples of RCCE gas-phase combustion calculations to emphasize the constraint-dependent performance of the RCCE method.
Workshop on Teaching Thermodynamics
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 ...
Thermodynamic calculation of phase equilibria of the U-Ga and U-W systems
International Nuclear Information System (INIS)
Wang, J.; Liu, X.J.; Wang, C.P.
2008-01-01
The thermodynamic assessments of the U-Ga and U-W systems have been carried out by using the CALPHAD (calculation of phase diagrams) method using experimental data including thermodynamic properties and phase equilibria. Gibbs free energies of the solution phases were described by the subregular solution models with the Redlich-Kister equation, and those of the intermetallic compounds were described by the sublattice models. A consistent set of thermodynamic parameters has been derived for the Gibbs free energy of each phase in the U-Ga and U-W binary systems, respectively. The calculated phase diagrams and thermodynamic properties in the U-Ga and U-W systems are in good agreement with experimental data
Isothermal, kinetic and thermodynamic studies on basic dye sorption ...
African Journals Online (AJOL)
Isothermal, kinetic and thermodynamic studies on basic dye sorption onto tartaric acid esterified wheat straw. ... African Journal of Biotechnology ... esterified wheat straw (EWS), was originally prepared by solid phase thermochemistry method.
Momentum integral network method for thermal-hydraulic transient analysis
International Nuclear Information System (INIS)
Van Tuyle, G.J.
1983-01-01
A new momentum integral network method has been developed, and tested in the MINET computer code. The method was developed in order to facilitate the transient analysis of complex fluid flow and heat transfer networks, such as those found in the balance of plant of power generating facilities. The method employed in the MINET code is a major extension of a momentum integral method reported by Meyer. Meyer integrated the momentum equation over several linked nodes, called a segment, and used a segment average pressure, evaluated from the pressures at both ends. Nodal mass and energy conservation determined nodal flows and enthalpies, accounting for fluid compression and thermal expansion
On the interfacial thermodynamics of nanoscale droplets and bubbles
Corti, David S.; Kerr, Karl J.; Torabi, Korosh
2011-07-01
We present a new self-consistent thermodynamic formalism for the interfacial properties of nanoscale embryos whose interiors do not exhibit bulklike behavior and are in complete equilibrium with the surrounding mother phase. In contrast to the standard Gibbsian analysis, whereby a bulk reference pressure based on the same temperature and chemical potentials of the mother phase is introduced, our approach naturally incorporates the normal pressure at the center of the embryo as an appropriate reference pressure. While the interfacial properties of small embryos that follow from the use of these two reference pressures are different, both methods yield by construction the same reversible work of embryo formation as well as consistency between their respective thermodynamic and mechanical routes to the surface tension. Hence, there is no a priori reason to select one method over another. Nevertheless, we argue, and demonstrate via a density-functional theory (with the local density approximation) analysis of embryo formation in the pure component Lennard-Jones fluid, that our new method generates more physically appealing trends. For example, within the new approach the surface tension at all locations of the dividing surface vanishes at the spinodal where the density profile spanning the embryo and mother phase becomes completely uniform (only the surface tension at the Gibbs surface of tension vanishes in the Gibbsian method at this same limit). Also, for bubbles, the location of the surface of tension now diverges at the spinodal, similar to the divergent behavior exhibited by the equimolar dividing surface (in the Gibbsian method, the location of the surface of tension vanishes instead). For droplets, the new method allows for the appearance of negative surface tensions (the Gibbsian method always yields positive tensions) when the normal pressures within the interior of the embryo become less than the bulk pressure of the surrounding vapor phase. Such a
Kinetic and thermodynamic modelling of TBP synthesis processes
International Nuclear Information System (INIS)
Azzouz, A.; Attou, M.
1989-02-01
The present paper deals with kinetic and thermodynamic modellisation of tributylphosphate (TBP) synthesis processes. Its aim consists in a purely comparative study of two different synthesis ways i.e. direct and indirect estirification of butanol. The methodology involves two steps. The first step consists in approximating curves which describe the process evolution and their dependence on the main parameters. The results gave a kinetic model of the process rate yielding in TBP. Further, on the basis of thermodynamic data concerning the various involved compounds a theoretical model was achieved. The calculations were carried out in Basic language and an interpolation mathematical method was applied to approximate the kinetic curves. The thermodynamic calculations were achieved on the basis of GIBBS' free energy using a VAX type computer and a VT240 terminal. The calculations accuracy was reasonable and within the norms. For each process, the confrontation of both models leads to an appreciable accord. In the two processes, the thermodynamic models were similar although the kinetic equations present different reaction orders. Hence the reaction orders were determined by a mathematical method which conists in searching the minimal difference between an empiric relation and a kinetic model with fixed order. This corresponds in fact in testing the model proposed at various reaction order around the suspected value. The main idea which results from such a work is that this kind of processes is well fitting with the model without taking into account the side chain reactions. The process behaviour is like that of a single reaction having a quasi linear dependence of the rate yielding and the reaction time for both processes
Exact thermodynamic principles for dynamic order existence and evolution in chaos
International Nuclear Information System (INIS)
Mahulikar, Shripad P.; Herwig, Heinz
2009-01-01
The negentropy proposed first by Schroedinger is re-examined, and its conceptual and mathematical definitions are introduced. This re-definition of negentropy integrates Schroedinger's intention of its introduction, and the subsequent diverse notions in literature. This negentropy is further corroborated by its ability to state the two exact thermodynamic principles: negentropy principle for dynamic order existence and principle of maximum negentropy production (PMNEP) for dynamic order evolution. These principles are the counterparts of the existing entropy principle and the law of maximum entropy production, respectively. The PMNEP encompasses the basic concepts in the evolution postulates by Darwin and de Vries. Perspectives of dynamic order evolution in literature point to the validity of PMNEP as the law of evolution. These two additional principles now enable unified explanation of order creation, existence, evolution, and destruction; using thermodynamics.
Thermodynamics of complex formation of natural iron(III)porphyrins with neutral ligands
International Nuclear Information System (INIS)
Lebedeva, Nataliya Sh.; Yakubov, Sergey P.; Vyugin, Anatoly I.; Parfenyuk, Elena V.
2003-01-01
Calorimetric titrations in benzene and chloroform at 298.15 K have been performed to give the complexes stability constants and the thermodynamic parameters for the complex formation of nature iron(III)porphyrins with pyridine. Stoichimetry of the complexes formed has been determined. It has been found that the thermodynamic parameters obtained depend on nature of peripheral substituents of the porphyrins. The estimation of the influence of Cl - and Ac - ions on the processes studied has been carried out. Using thermodynamic analysis method, the crystallsolvates of nature iron(III)porphyrins with benzene have been studied. Stoichiometry, thermal and energetic stability of the π-π-complexes formed have been determined. The data obtained have been used to the estimate solvent effect on the thermodynamic parameters of axial coordination of pyridine on the iron(III)porphyrins in benzene
Raymond, Neil; Iouchtchenko, Dmitri; Roy, Pierre-Nicholas; Nooijen, Marcel
2018-05-01
We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for the partition function in a product basis of continuous nuclear and discrete electronic degrees of freedom without the use of any mapping schemes. We separate our Hamiltonian into a harmonic portion and a coupling portion; the partition function can then be calculated as the product of a Monte Carlo estimator (of the coupling contribution to the partition function) and a normalization factor (that is evaluated analytically). A Gaussian mixture model is used to evaluate the Monte Carlo estimator in a computationally efficient manner. Using two model systems, we demonstrate our approach to reduce the stochastic error associated with the Monte Carlo estimator. We show that the selection of the harmonic oscillators comprising the sampling distribution directly affects the efficiency of the method. Our results demonstrate that our path integral Monte Carlo method's deviation from exact Trotter calculations is dominated by the choice of the sampling distribution. By improving the sampling distribution, we can drastically reduce the stochastic error leading to lower computational cost.
Analytical exploration of the thermodynamic potentials by using symbolic computation software
International Nuclear Information System (INIS)
Hantsaridou, Anastasia P; Polatoglou, Hariton M
2005-01-01
Thermodynamics is a very general theory, based on fundamental symmetries. It generalizes classical mechanics and incorporates theoretical concepts such as field and field equations. Although all these ingredients are of the highest importance for a scientist, they are not given the attention they perhaps deserve in most undergraduate courses. Nowadays, powerful computers in conjunction with equally powerful software can ease the exploration of the crucial ideas of thermodynamics. The purpose of the present work is to show how the utilization of symbolic computation software can lead to a complementary understanding of thermodynamics. The method was applied to first and second year physics students in the Aristotle University of Thessaloniki (Greece) during the 2002-2003 academic year. The results indicate that symbolic computation software is appropriate not only for enhancing the teaching of the fundamental principles in thermodynamics and their applications, but also for increasing students' motivation for learning
Integrals of Frullani type and the method of brackets
Directory of Open Access Journals (Sweden)
Bravo Sergio
2017-01-01
Full Text Available The method of brackets is a collection of heuristic rules, some of which have being made rigorous, that provide a flexible, direct method for the evaluation of definite integrals. The present work uses this method to establish classical formulas due to Frullani which provide values of a specific family of integrals. Some generalizations are established.
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.
Samuel A. Cushman
2015-01-01
Entropy and the second law of thermodynamics are the central organizing principles of nature. Or perhaps more accurately, the second law is the central disorganizing principle. Hot things cool down. Cold things warm up. You cannot get something for nothing. You always pay more than you get. Things fall apart. You cannot repeat the past. We grow old and die. It is all...
Alternative containment integrity test methods, an overview of possible techniques
International Nuclear Information System (INIS)
Spletzer, B.L.
1986-01-01
A study is being conducted to develop and analyze alternative methods for testing of containment integrity. The study is focused on techniques for continuously monitoring containment integrity to provide rapid detection of existing leaks, thus providing greater certainty of the integrity of the containment at any time. The study is also intended to develop techniques applicable to the currently required Type A integrated leakage rate tests. A brief discussion of the range of alternative methods currently being considered is presented. The methods include applicability to all major containment types, operating and shutdown plant conditions, and quantitative and qualitative leakage measurements. The techniques are analyzed in accordance with the current state of knowledge of each method. The bulk of the techniques discussed are in the conceptual stage, have not been tested in actual plant conditions, and are presented here as a possible future direction for evaluating containment integrity. Of the methods considered, no single method provides optimum performance for all containment types. Several methods are limited in the types of containment for which they are applicable. The results of the study to date indicate that techniques for continuous monitoring of containment integrity exist for many plants and may be implemented at modest cost
Thermodynamics of string black hole with hyperscaling violation
International Nuclear Information System (INIS)
Sadeghi, J.; Pourhassan, B.; Asadi, A.
2014-01-01
In this paper, we start with a black brane and construct a specific space-time which violates hyperscaling. To obtain the string solution, we apply the Null-Melvin Twist and KK reduction. Using the difference action method, we study the thermodynamics of the system to obtain a Hawking-Page phase transition. To have hyperscaling violation, we need to consider θ = (d)/(2). In this case, the free energy F is always negative and our solution is thermal radiation without a black hole. Therefore, we find that there is no Hawking-Page transition. Also, we discuss the stability of the system and all thermodynamical quantities. (orig.)
Applicability of the minimum entropy generation method for optimizing thermodynamic cycles
Institute of Scientific and Technical Information of China (English)
Cheng Xue-Tao; Liang Xin-Gang
2013-01-01
Entropy generation is often used as a figure of merit in thermodynamic cycle optimizations.In this paper,it is shown that the applicability of the minimum entropy generation method to optimizing output power is conditional.The minimum entropy generation rate and the minimum entropy generation number do not correspond to the maximum output power when the total heat into the system of interest is not prescribed.For the cycles whose working medium is heated or cooled by streams with prescribed inlet temperatures and prescribed heat capacity flow rates,it is theoretically proved that both the minimum entropy generation rate and the minimum entropy generation number correspond to the maximum output power when the virtual entropy generation induced by dumping the used streams into the environment is considered.However,the minimum principle of entropy generation is not tenable in the case that the virtual entropy generation is not included,because the total heat into the system of interest is not fixed.An irreversible Carnot cycle and an irreversible Brayton cycle are analysed.The minimum entropy generation rate and the minimum entropy generation number do not correspond to the maximum output power if the heat into the system of interest is not prescribed.
Applicability of the minimum entropy generation method for optimizing thermodynamic cycles
International Nuclear Information System (INIS)
Cheng Xue-Tao; Liang Xin-Gang
2013-01-01
Entropy generation is often used as a figure of merit in thermodynamic cycle optimizations. In this paper, it is shown that the applicability of the minimum entropy generation method to optimizing output power is conditional. The minimum entropy generation rate and the minimum entropy generation number do not correspond to the maximum output power when the total heat into the system of interest is not prescribed. For the cycles whose working medium is heated or cooled by streams with prescribed inlet temperatures and prescribed heat capacity flow rates, it is theoretically proved that both the minimum entropy generation rate and the minimum entropy generation number correspond to the maximum output power when the virtual entropy generation induced by dumping the used streams into the environment is considered. However, the minimum principle of entropy generation is not tenable in the case that the virtual entropy generation is not included, because the total heat into the system of interest is not fixed. An irreversible Carnot cycle and an irreversible Brayton cycle are analysed. The minimum entropy generation rate and the minimum entropy generation number do not correspond to the maximum output power if the heat into the system of interest is not prescribed. (general)
Comparative thermodynamic analysis of the Pb-Au0.7Sn0.3 section in the Pb-Au-Sn ternary system
International Nuclear Information System (INIS)
Trumic, B.; Zivkovic, D.; Zivkovic, Z.; Manasijevic, D.
2005-01-01
The results of comparative thermodynamic analysis of Pb-Au 0.7 Sn 0.3 section in Pb-Au-Sn system are presented in this paper. Investigation was done comparatively by calorimetric measurements and thermodynamic calculation according to the general solution model. Thermodynamic parameters, such as partial and integral molar quantities, were determined at different temperatures. The comparison between experimental and calculated results showed mutual agreement. Demixing tendency of lead, presented in the positive deviation from ideal behavior, was confirmed through the study of concentration fluctuation in the long-wavelength limit. Also, chosen alloys in the investigated section were characterized using SEM-EDX analysis
Development of a Knowledge Base of Ti-Alloys From First-Principles and Thermodynamic Modeling
Marker, Cassie
An aging population with an active lifestyle requires the development of better load-bearing implants, which have high levels of biocompatibility and a low elastic modulus. Titanium alloys, in the body centered cubic phase, are great implant candidates, due to their mechanical properties and biocompatibility. The present work aims at investigating the thermodynamic and elastic properties of bcc Tialloys, using the integrated first-principles based on Density Functional Theory (DFT) and the CALculation of PHAse Diagrams (CALPHAD) method. The use of integrated first-principles calculations based on DFT and CALPHAD modeling has greatly reduced the need for trial and error metallurgy, which is ineffective and costly. The phase stability of Ti-alloys has been shown to greatly affect their elastic properties. Traditionally, CALPHAD modeling has been used to predict the equilibrium phase formation, but in the case of Ti-alloys, predicting the formation of two metastable phases o and alpha" is of great importance as these phases also drastically effect the elastic properties. To build a knowledge base of Ti-alloys, for biomedical load-bearing implants, the Ti-Mo-Nb-Sn-Ta-Zr system was studied because of the biocompatibility and the bcc stabilizing effects of some of the elements. With the focus on bcc Ti-rich alloys, a database of thermodynamic descriptions of each phase for the pure elements, binary and Ti-rich ternary alloys was developed in the present work. Previous thermodynamic descriptions for the pure elements were adopted from the widely used SGTE database for global compatibility. The previous binary and ternary models from the literature were evaluated for accuracy and new thermodynamic descriptions were developed when necessary. The models were evaluated using available experimental data, as well as the enthalpy of formation of the bcc phase obtained from first-principles calculations based on DFT. The thermodynamic descriptions were combined into a database
Geometric description of BTZ black hole thermodynamics
International Nuclear Information System (INIS)
Quevedo, Hernando; Sanchez, Alberto
2009-01-01
We study the properties of the space of thermodynamic equilibrium states of the Banados-Teitelboim-Zanelli (BTZ) black hole in (2+1) gravity. We use the formalism of geometrothermodynamics to introduce in the space of equilibrium states a two-dimensional thermodynamic metric whose curvature is nonvanishing, indicating the presence of thermodynamic interaction, and free of singularities, indicating the absence of phase transitions. Similar results are obtained for generalizations of the BTZ black hole which include a Chern-Simons term and a dilatonic field. Small logarithmic corrections of the entropy turn out to be represented by small corrections of the thermodynamic curvature, reinforcing the idea that thermodynamic curvature is a measure of thermodynamic interaction.
International Nuclear Information System (INIS)
Levitskij, V.A.; Balak, G.M.
1983-01-01
Cells of the type (-) O 2 , Pt β v , CaF 2 β v β v CaF 2 β v CaF 2 β v β v Pt, O 2 (+) have been used for the first time to study high-temperature thermodynamic properties of Y and Nb oxyfluorides of the composition. Using the method of e. m. f., X-ray phase and chemical analyses it has been established that Y 2 O 3 and Nd 2 O 3 in the range 960-1465 K coexist with ROF oxyfluorides which are similar in composition to stoichiometric ones. On the basis of dependences E=f(T) of the cells studied ΔG deg=f(T), ΔHsub( anti T) deg and ΔSsub(anti T) deg of the YOF and NdOF formation from simple substances and R 2 O 3 and RF 3 are determined. High stability and reproducibility of potentials of the cells with oxyfluoride electrodes as well as coincidence of thermodynamic results obtained on the basis of data for independent cells testifies to the prospects of application of the above cells for thermodynamical studies of rare earth and transition metals
Nanoparticle shape, thermodynamics and kinetics
International Nuclear Information System (INIS)
Marks, L D; Peng, L
2016-01-01
Nanoparticles can be beautiful, as in stained glass windows, or they can be ugly as in wear and corrosion debris from implants. We estimate that there will be about 70 000 papers in 2015 with nanoparticles as a keyword, but only one in thirteen uses the nanoparticle shape as an additional keyword and research focus, and only one in two hundred has thermodynamics. Methods for synthesizing nanoparticles have exploded over the last decade, but our understanding of how and why they take their forms has not progressed as fast. This topical review attempts to take a critical snapshot of the current understanding, focusing more on methods to predict than a purely synthetic or descriptive approach. We look at models and themes which are largely independent of the exact synthetic method whether it is deposition, gas-phase condensation, solution based or hydrothermal synthesis. Elements are old dating back to the beginning of the 20th century—some of the pioneering models developed then are still relevant today. Others are newer, a merging of older concepts such as kinetic-Wulff constructions with methods to understand minimum energy shapes for particles with twins. Overall we find that while there are still many unknowns, the broad framework of understanding and predicting the structure of nanoparticles via diverse Wulff constructions, either thermodynamic, local minima or kinetic has been exceedingly successful. However, the field is still developing and there remain many unknowns and new avenues for research, a few of these being suggested towards the end of the review. (topical review)
International Nuclear Information System (INIS)
Erokhin, L.N.; Mokrov, A.P.; Shivrin, O.N.; Khanina, N.I.
1986-01-01
A method is proposed for determining thermodynamical coefficients according to short-range order parameters. The method approbation for Mo-W alloys has shown a good agreement between the thermodynamical and diffusion data. The Mo-W system in the concentration range under study is close to the ideal one. The calculated relative error of determination of interdiffusion coefficients in alloys of the Mo-W system does not exceed 16%
Zorębski, Edward; Zorębski, Michał
2014-01-01
The so-called Beyer nonlinearity parameter B/A is calculated for 1,2- and 1,3-propanediol, 1,2-, 1,3-, and 1,4-butanediol, as well as 2-methyl-2,4-pentanediol by means of a thermodynamic method. The calculations are made for temperatures from (293.15 to 318.15) K and pressures up to 100 MPa. The decrease in B/A values with the increasing pressure is observed. In the case of 1,3-butanediol, the results are compared with corresponding literature data. The consistency is very satisfactory. A simple relationship between the internal pressure and B/A nonlinearity parameter has also been studied. Copyright © 2013 Elsevier B.V. All rights reserved.
Polylogs, thermodynamics and scaling functions of one-dimensional quantum many-body systems
International Nuclear Information System (INIS)
Guan, X-W; Batchelor, M T
2011-01-01
We demonstrate that the thermodynamics of one-dimensional Lieb-Liniger bosons can be accurately calculated in analytic fashion using the polylog function in the framework of the thermodynamic Bethe ansatz. The approach does away with the need to numerically solve the thermodynamic Bethe ansatz (Yang-Yang) equation. The expression for the equation of state allows the exploration of Tomonaga-Luttinger liquid physics and quantum criticality in an archetypical quantum system. In particular, the low-temperature phase diagram is obtained, along with the scaling functions for the density and compressibility. It has been shown recently by Guan and Ho (arXiv:1010.1301) that such scaling can be used to map out the criticality of ultracold fermionic atoms in experiments. We show here how to map out quantum criticality for Lieb-Liniger bosons. More generally, the polylog function formalism can be applied to a wide range of Bethe ansatz integrable quantum many-body systems which are currently of theoretical and experimental interest, such as strongly interacting multi-component fermions, spinor bosons and mixtures of bosons and fermions. (fast track communication)
International Nuclear Information System (INIS)
Barjaneh, Afshin; Sayyaadi, Hoseyn
2015-01-01
Highlights: • A new closed-form thermal model was developed for SI engines. • Various irreversibilities of real engines were integrated into the model. • The accuracy of the model was examined on two real SI engines. • The superiority of the model to previous closed-form models was shown. • Accuracy and losses were studied over the operating range of engines. - Abstract: A closed form model based on finite speed thermodynamics, FST, modified to consider various losses was developed on Otto cycle. In this regard, the governing equations of the finite speed thermodynamics were developed for expansion/compression processes while heat absorption/rejection of the Otto cycle was determined based on finite time thermodynamics, FTT. In addition, other irreversibility including power loss caused by heat transfer through the cylinder walls and irreversibility due to throttling process was integrated into the model. The developed model was verified by implementing on two different spark ignition internal combustion engines and the results of modeling were compared with experimental results as well as FTT model. It was found that the developed model was not only very simple in use like a closed form thermodynamic model, but also it models a real spark ignition engine with reasonable accuracy. The error in predicting the output power at rated operating range of the engine was 39%, while in the case of the FTT model, this figure was 167.5%. This comparison for predicting thermal efficiency was +7% error (as difference) for the developed model compared to +39.4% error of FTT model.
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
Hamilton, Joshua J; Dwivedi, Vivek; Reed, Jennifer L
2013-07-16
Constraint-based methods provide powerful computational techniques to allow understanding and prediction of cellular behavior. These methods rely on physiochemical constraints to eliminate infeasible behaviors from the space of available behaviors. One such constraint is thermodynamic feasibility, the requirement that intracellular flux distributions obey the laws of thermodynamics. The past decade has seen several constraint-based methods that interpret this constraint in different ways, including those that are limited to small networks, rely on predefined reaction directions, and/or neglect the relationship between reaction free energies and metabolite concentrations. In this work, we utilize one such approach, thermodynamics-based metabolic flux analysis (TMFA), to make genome-scale, quantitative predictions about metabolite concentrations and reaction free energies in the absence of prior knowledge of reaction directions, while accounting for uncertainties in thermodynamic estimates. We applied TMFA to a genome-scale network reconstruction of Escherichia coli and examined the effect of thermodynamic constraints on the flux space. We also assessed the predictive performance of TMFA against gene essentiality and quantitative metabolomics data, under both aerobic and anaerobic, and optimal and suboptimal growth conditions. Based on these results, we propose that TMFA is a useful tool for validating phenotypes and generating hypotheses, and that additional types of data and constraints can improve predictions of metabolite concentrations. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.
Approximation of the exponential integral (well function) using sampling methods
Baalousha, Husam Musa
2015-04-01
Exponential integral (also known as well function) is often used in hydrogeology to solve Theis and Hantush equations. Many methods have been developed to approximate the exponential integral. Most of these methods are based on numerical approximations and are valid for a certain range of the argument value. This paper presents a new approach to approximate the exponential integral. The new approach is based on sampling methods. Three different sampling methods; Latin Hypercube Sampling (LHS), Orthogonal Array (OA), and Orthogonal Array-based Latin Hypercube (OA-LH) have been used to approximate the function. Different argument values, covering a wide range, have been used. The results of sampling methods were compared with results obtained by Mathematica software, which was used as a benchmark. All three sampling methods converge to the result obtained by Mathematica, at different rates. It was found that the orthogonal array (OA) method has the fastest convergence rate compared with LHS and OA-LH. The root mean square error RMSE of OA was in the order of 1E-08. This method can be used with any argument value, and can be used to solve other integrals in hydrogeology such as the leaky aquifer integral.
International Nuclear Information System (INIS)
Santhanam, S.; Schilt, C.; Turker, B.; Woudstra, T.; Aravind, P.V.
2016-01-01
This study deals with the thermodynamic modeling of biomass Gasifier–SOFC (Solid Oxide Fuel Cell)–GT (Gas Turbine) systems on a small scale (100 kW_e). Evaluation of an existing biomass Gasifier–SOFC–GT system shows highest exergy losses in the gasifier, gas turbine and as waste heat. In order to reduce the exergy losses and increase the system's efficiency, improvements are suggested and the effects are analyzed. Changing the gasifying agent for air to anode gas gave the largest increase in the electrical efficiency. However, heat is required for an allothermal gasification to take place. A new and simple strategy for heat pipe integration is proposed, with heat pipes placed in between stacks in series, rather than the widely considered approach of integrating the heat pipes within the SOFC stacks. The developed system based on a Gasifier–SOFC–GT combination improved with heat pipes and anode gas recirculation, increases the electrical efficiency from approximately 55%–72%, mainly due to reduced exergy losses in the gasifier. Analysis of the improved system shows that operating the system at possibly higher operating pressures, yield higher efficiencies within the range of the operating pressures studied. Further the system was scaled up with an additional bottoming cycle achieved electrical efficiency of 73.61%. - Highlights: • A new and simple strategy for heat pipe integration between SOFC and Gasifier is proposed. • Anode exhaust gas is used as a gasifying agent. • The new proposed Gasifier–SOFC–GT system achieves electrical efficiency of 72%. • Addition of steam rankine bottoming cycle to proposed system increases electrical efficiency to 73.61%.
Thermodynamic limits to information harvesting by sensory systems
International Nuclear Information System (INIS)
Bo, Stefano; Giudice, Marco Del; Celani, Antonio
2015-01-01
In view of the relation between information and thermodynamics we investigate how much information about an external protocol can be stored in the memory of a stochastic measurement device given an energy budget. We consider a layered device with a memory component storing information about the external environment by monitoring the history of a sensory part coupled to the environment. We derive an integral fluctuation theorem for the entropy production and a measure of the information accumulated in the memory device. Its most immediate consequence is that the amount of information is bounded by the average thermodynamic entropy produced by the process. At equilibrium no entropy is produced and therefore the memory device does not add any information about the environment to the sensory component. Consequently, if the system operates at equilibrium the addition of a memory component is superfluous. Such a device can be used to model the sensing process of a cell measuring the external concentration of a chemical compound and encoding the measurement in the amount of phosphorylated cytoplasmic proteins. (paper)
Braun-Le Chatelier principle in dissipative thermodynamics
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)
Thermodynamic properties of fluids from Fluctuation Solution Theory
International Nuclear Information System (INIS)
O'Connell, J.P.
1990-01-01
Fluctuation Theory develops exact relations between integrals of molecular correlation functions and concentration derivatives of pressure and chemical potential. These quantities can be usefully correlated, particularly for mechanical and thermal properties of pure and mixed dense fluids and for activities of strongly nonideal liquid solutions. The expressions yield unique formulae for the desirable thermodynamic properties of activity and density. The molecular theory origins of the flucuation properties, their behavior for systems of technical interest and some of their successful correlations will be described. Suggestions for fruitful directions will be suggested
Critical evaluation and thermodynamic optimization of the U-Pb and U-Sb binary systems
International Nuclear Information System (INIS)
Wang, Jian; Jin, Liling; Chen, Chuchu; Rao, Weifeng; Wang, Cuiping; Liu, Xingjun
2016-01-01
A complete literature review, critical evaluation and thermodynamic optimization of the phase diagrams and thermodynamic properties of U-Pb and U-Sb binary systems are presented. The CALculation of PHAse Diagrams (CALPHAD) method was used for the thermodynamic optimization, the results of which can reproduce all available reliable experimental phase equilibria and thermodynamic data. The modified quasi-chemical model in the pair approximation (MQMPA) was used for modeling the liquid solution. The Gibbs energies of all terminal solid solutions and intermetallic compounds were described by the compound energy formalism (CEF) model. All reliable experimental data of the U-Pb and U-Sb systems have been reproduced. A self-consistent thermodynamic database has been constructed for these binary systems; this database can be used in liquid-metal fuel reactor (LMFR) research.
Thermodynamic modeling of the Eu–Te and Te–Yb systems
Energy Technology Data Exchange (ETDEWEB)
Ghamri, H., E-mail: ghamri.houda@hotmail.fr; Djaballah, Y.; Belgacem-Bouzida, A.
2015-09-15
Highlights: • The Eu–Te and Te–Yb binary systems were not previously thermodynamically assessed. • The Eu–Te and Te–Yb systems were assessed by using the CALPHAD technique. • A coherent set of thermodynamic parameters was obtained for both systems. • An agreement between the calculated results and experimental data was obtained for both systems. - Abstract: In this work, thermodynamic assessments of the Eu–Te and Te–Yb binary systems were carried out by using the CALculation of PHase Diagrams (CALPHAD) method based on the available experimental data including thermodynamic properties and phase equilibria. Reasonable models were constructed for all the phases of the two systems. The liquid phases were described by the substitutional solution model with the Redlich–Kister polynomial. The three intermetallic compounds, Eu{sub 4}Te{sub 7}, Eu{sub 3}Te{sub 7} and TeYb in the two systems, were treated as stoichiometric phases, while the non-stoichiometric phase (EuTe), which has an homogeneity range, was treated by a two-sublattice model following the schema: (Eu,Te){sub 0.5}(Te){sub 0.5}. A consistent set of thermodynamic parameters leading to reasonable agreement between the calculated results and experimental data was obtained.
Gravitation, Thermodynamics, and Quantum Theory
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 quantities for the Klein–Gordon equation
Indian Academy of Sciences (India)
We study some thermodynamic quantities for the Klein–Gordon equation with a linear plus inverselinear, scalar potential. We obtain the energy eigenvalues with the help of the quantization rule from the biconfluent Heun's equation.We use a method based on the Euler–MacLaurin formula to analytically compute thethermal ...
Improved Estimates of Thermodynamic Parameters
Lawson, D. D.
1982-01-01
Techniques refined for estimating heat of vaporization and other parameters from molecular structure. Using parabolic equation with three adjustable parameters, heat of vaporization can be used to estimate boiling point, and vice versa. Boiling points and vapor pressures for some nonpolar liquids were estimated by improved method and compared with previously reported values. Technique for estimating thermodynamic parameters should make it easier for engineers to choose among candidate heat-exchange fluids for thermochemical cycles.
Extended Irreversible Thermodynamics
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...
Thermodynamic assessments of the Ag-Er and Er-Y systems
International Nuclear Information System (INIS)
Wang, S.L.; Wang, C.P.; Liu, X.J.; Tang, A.T.; Pan, F.S.; Ishida, K.
2010-01-01
The phase diagrams and thermodynamic properties in the Ag-Er and Er-Y binary systems have been assessed by using the CALPHAD (Calculation of Phase Diagrams) method on the basis of the experimental data including the thermodynamic properties and phase equilibria. The Gibbs free energies of the liquid, bcc, fcc, and hcp phases were described by the subregular solution model with the Redlich-Kister equation, and those of intermetallic compounds (Ag 2 Er and AgEr phases) were treated as stoichiometric compounds, and Ag 51 Er 14 phase was modeled by the sublattice model in the Ag-Er binary system. The thermodynamic parameters of the Ag-Er and Er-Y binary systems were obtained, and an agreement between the calculated results and experimental data was obtained for each binary system.
Asplund-Samuelsson, Johannes; Janasch, Markus; Hudson, Elton P
2018-01-01
Introducing biosynthetic pathways into an organism is both reliant on and challenged by endogenous biochemistry. Here we compared the expansion potential of the metabolic network in the photoautotroph Synechocystis with that of the heterotroph E. coli using the novel workflow POPPY (Prospecting Optimal Pathways with PYthon). First, E. coli and Synechocystis metabolomic and fluxomic data were combined with metabolic models to identify thermodynamic constraints on metabolite concentrations (NET analysis). Then, thousands of automatically constructed pathways were placed within each network and subjected to a network-embedded variant of the max-min driving force analysis (NEM). We found that the networks had different capabilities for imparting thermodynamic driving forces toward certain compounds. Key metabolites were constrained differently in Synechocystis due to opposing flux directions in glycolysis and carbon fixation, the forked tri-carboxylic acid cycle, and photorespiration. Furthermore, the lysine biosynthesis pathway in Synechocystis was identified as thermodynamically constrained, impacting both endogenous and heterologous reactions through low 2-oxoglutarate levels. Our study also identified important yet poorly covered areas in existing metabolomics data and provides a reference for future thermodynamics-based engineering in Synechocystis and beyond. The POPPY methodology represents a step in making optimal pathway-host matches, which is likely to become important as the practical range of host organisms is diversified. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.
Thermodynamic and classical instability of AdS black holes in fourth-order gravity
International Nuclear Information System (INIS)
Myung, Yun Soo; Moon, Taeyoon
2014-01-01
We study thermodynamic and classical instability of AdS black holes in fourth-order gravity. These include the BTZ black hole in new massive gravity, Schwarzschild-AdS black hole, and higher-dimensional AdS black holes in fourth-order gravity. All thermodynamic quantities which are computed using the Abbot-Deser-Tekin method are used to study thermodynamic instability of AdS black holes. On the other hand, we investigate the s-mode Gregory-Laflamme instability of the massive graviton propagating around the AdS black holes. We establish the connection between the thermodynamic instability and the GL instability of AdS black holes in fourth-order gravity. This shows that the Gubser-Mitra conjecture holds for AdS black holes found from fourth-order gravity
Thermodynamic study of CVD-ZrO2 phase diagrams
International Nuclear Information System (INIS)
Torres-Huerta, A.M.; Vargas-Garcia, J.R.; Dominguez-Crespo, M.A.; Romero-Serrano, J.A.
2009-01-01
Chemical vapor deposition (CVD) of zirconium oxide (ZrO 2 ) from zirconium acetylacetonate Zr(acac) 4 has been thermodynamically investigated using the Gibbs' free energy minimization method and the FACTSAGE program. Thermodynamic data Cp o , ΔH o and S o for Zr(acac) 4 have been estimated using the Meghreblian-Crawford-Parr and Benson methods because they are not available in the literature. The effect of deposition parameters, such as temperature and pressure, on the extension of the region where pure ZrO 2 can be deposited was analyzed. The results are presented as calculated CVD stability diagrams. The phase diagrams showed two zones, one of them corresponds to pure monoclinic phase of ZrO 2 and the other one corresponds to a mix of monoclinic phase of ZrO 2 and graphite carbon.
International Nuclear Information System (INIS)
Koch, K.R.
1985-01-01
A new analysis method specially suited for the inherent difficulties of fusion neutronics was developed to provide detailed studies of the fusion neutron transport physics. These studies should provide a better understanding of the limitations and accuracies of typical fusion neutronics calculations. The new analysis method is based on the direct integration of the integral form of the neutron transport equation and employs a continuous energy formulation with the exact treatment of the energy angle kinematics of the scattering process. In addition, the overall solution is analyzed in terms of uncollided, once-collided, and multi-collided solution components based on a multiple collision treatment. Furthermore, the numerical evaluations of integrals use quadrature schemes that are based on the actual dependencies exhibited in the integrands. The new DITRAN computer code was developed on the Cyber 205 vector supercomputer to implement this direct integration multiple-collision fusion neutronics analysis. Three representative fusion reactor models were devised and the solutions to these problems were studied to provide suitable choices for the numerical quadrature orders as well as the discretized solution grid and to understand the limitations of the new analysis method. As further verification and as a first step in assessing the accuracy of existing fusion-neutronics calculations, solutions obtained using the new analysis method were compared to typical multigroup discrete ordinates calculations
International Nuclear Information System (INIS)
El-Emam, Rami Salah; Dincer, Ibrahim
2014-01-01
This paper investigates the performance of a RO (reverse osmosis) desalination plant at different seawater salinity values. An energy recovery Pelton turbine is integrated with the desalination plant. Thermodynamic analysis, based on the first and second laws of thermodynamics, as well as a thermo-based economic analysis is performed for the proposed system. The effects of the system components irreversibilities on the economics and cost of product water are parametrically studied through the thermoeconomic analysis. The exergy analysis shows that large irreversibilities occur in the high pressure pump and in the RO module. Both thermodynamic and thermoeconomic performances of the overall system are investigated under different operating parameters. For the base case; the system achieves an exergy efficiency of 5.82%. The product cost is estimated to be 2.451 $/m 3 and 54.2 $/MJ when source water with salinity of 35,000 ppm is fed to the system. - Highlights: • Thermodynamic and exergoeconomic analyses are performed for SWRO with energy recovery. • Parametric studies are done to study effects of operating conditions on performance. • Different seawater sources with different salinity values are tested. • At base case, plant exergy efficiency is 5.82% and product cost is 2.451 $/m 3
Thermodynamic origin of nonimaging optics
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.
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.
Achieving Integration in Mixed Methods Designs—Principles and Practices
Fetters, Michael D; Curry, Leslie A; Creswell, John W
2013-01-01
Mixed methods research offers powerful tools for investigating complex processes and systems in health and health care. This article describes integration principles and practices at three levels in mixed methods research and provides illustrative examples. Integration at the study design level occurs through three basic mixed method designs—exploratory sequential, explanatory sequential, and convergent—and through four advanced frameworks—multistage, intervention, case study, and participato...
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.
A thermodynamic evaluation of the Ti-Mo-C system
International Nuclear Information System (INIS)
Shim, J.H.; Oh, C.S.; Lee, D.N.
1996-01-01
A thermodynamic assessment of the Ti-Mo-C system has been made, employing a two-sublattice regular solution model for the solid solution and carbide phases and an ordinary subregular solution model for the liquid phase. A set of thermodynamic parameters describing the Gibbs energy of each individual phase in the Ti-Mo-C as well as the Ti-Mo systems was evaluated from thermochemical and phase equilibria information available in the literature through a computer-aided optimization procedure called the CALPHAD method. The comparison between the calculated and experimental results was made and practically important phase diagrams are also presented
Thermodynamical inequivalence of quantum stress-energy and spin tensors
International Nuclear Information System (INIS)
Becattini, F.; Tinti, L.
2011-01-01
It is shown that different couples of stress-energy and spin tensors of quantum-relativistic fields, which would be otherwise equivalent, are in fact inequivalent if the second law of thermodynamics is taken into account. The proof of the inequivalence is based on the analysis of a macroscopic system at full thermodynamical equilibrium with a macroscopic total angular momentum and a specific instance is given for the free Dirac field, for which we show that the canonical and Belinfante stress-energy tensors are not equivalent. For this particular case, we show that the difference between the predicted angular momentum densities for a rotating system at full thermodynamical equilibrium is a quantum effect, persisting in the nonrelativistic limit, corresponding to a polarization of particles of the order of (ℎ/2π)ω/KT (ω being the angular velocity) and could in principle be measured experimentally. This result implies that specific stress-energy and spin tensors are physically meaningful even in the absence of gravitational coupling and raises the issue of finding the thermodynamically right (or the right class of) tensors. We argue that the maximization of the thermodynamic potential theoretically allows us to discriminate between two different couples, yet for the present we are unable to provide a theoretical method to single out the best couple of tensors in a given quantum field theory. The existence of a nonvanishing spin tensor would have major consequences in hydrodynamics, gravity and cosmology.