A thermodynamic reference database for nuclear waste disposal

International Nuclear Information System (INIS)

Brendler, V.; Altmaier, M.; Moog, H.; Voigt, W.; Wilhelm, S.

2015-01-01

Safety analysis for a geological repository for radioactive waste as well as remediation measures for uranium mining and processing legacies share an essential: the need for a reliable, traceable and accurate assessment of potential migration of toxic constituents into the biosphere. The respective computational codes require site-independent thermodynamic data concerning aqueous speciation, solubility limiting solid phases and ion-interaction parameters. Such databases, however, show several constraints: - Incompleteness in terms of major and trace elements - Inconsistencies between species considered and corresponding formation constants - Restricted variation ranges of intensive parameters (temperature, density, pressure) - Limitations with respect to solution compositions (ionic strength). To overcome these limitations to a significant degree, an ambitious database project - THEREDA - has been launched in 2006 by institutions leading in the field of safety research for nuclear waste disposal in Germany. The main objective is a centrally administrated and maintained database of verified thermodynamic parameters for environmental applications in general and radiochemical issues in particular. During the last year, the most important point was the official release of four more datasets (adding carbonate, An(III), Np(V) and Cs to the hexary system of oceanic salts), all based on the Pitzer model describing the ion-ion interactions. They can all be downloaded as separate files from the project web site www.thereda.de (navigation menu: THEREDA Data Query → Tailored Databases) as generic ASCII type, and in formats specific to the geochemical speciation codes PhreeqC, EQ3/6, ChemApp and Geochemist Workbench. Moreover, access to data records is now also possible through interactive forms (menu: THEREDA Data Query → Single Data Query // Complex Systems), both with export options as CSV or MS Excel file. Additional releases of thermodynamic data for Th(IV), U(IV) and

THEREDA. Thermodynamic reference database. Summary of final report

Energy Technology Data Exchange (ETDEWEB)

Altmaier, Marcus; Bube, Christiane; Marquardt, Christian [Karlsruher Institut fuer Technologie (KIT), Eggenstein-Leopoldshafen (Germany). Institut fuer Nukleare Entsorgung; Brendler, Vinzenz; Richter, Anke [Helmholtz-Zentrum Dresden-Rossendorf (Germany). Inst. fuer Radiochemie; Moog, Helge C.; Scharge, Tina [Gesellschaft fuer Anlagen- und Reaktorsicherheit mbH (GRS), Koeln (Germany); Voigt, Wolfgang [TU Bergakademie Freiburg (Germany). Inst. fuer Anorganische Chemie; Wilhelm, Stefan [AF-Colenco AG, Baden (Switzerland)

2011-03-15

A long term safety assessment of a repository for radioactive waste requires evidence, that all relevant processes are known and understood, which might have a significant positive or negative impact on its safety. In 2002, a working group of five institutions was established to create a common thermodynamic database for nuclear waste disposal in deep geological formations. The common database was named THEREDA: Thermodynamic Reference Database. The following institutions are members of the working group: Helmholtz-Zentrum Dresden-Rossendorf, Institute of Radiochemistry - Karlsruhe Institute of Technology, Institute for Nuclear Waste Disposal - Technische Universitaet Bergakademie Freiberg, Institute of Inorganic Chemistry - AF-Colenco AG, Baden, Switzerland, Department of Groundwater Protection and Waste Disposal - Gesellschaft fur Anlagen- und Reaktorsicherheit, Braunschweig. For the future it is intended that its usage becomes mandatory for geochemical model calculations for nuclear waste disposal in Germany. Furthermore, it was agreed that the new database should be established in accordance with the following guidelines: Long-term usability: The disposal of radioactive waste is a task encompassing decades. The database is projected to operate on a long-term basis. This has influenced the choice of software (which is open source), the documentation and the data structure. THEREDA is adapted to the present-day necessities and computational codes but also leaves many degrees of freedom for varying demands in the future. Easy access: The database is accessible via the World Wide Web for free. Applicability: To promote the usage of the database in a wide community, THEREDA is providing ready-to-use parameter files for the most common codes. These are at present: PHREEQC, EQ3/6, Geochemist's Workbench, and CHEMAPP. Internal consistency: It is distinguished between dependent and independent data. To ensure the required internal consistency of THEREDA, the

THEREDA. Thermodynamic reference database. Summary of final report

International Nuclear Information System (INIS)

Altmaier, Marcus; Bube, Christiane; Marquardt, Christian; Voigt, Wolfgang

2011-03-01

A long term safety assessment of a repository for radioactive waste requires evidence, that all relevant processes are known and understood, which might have a significant positive or negative impact on its safety. In 2002, a working group of five institutions was established to create a common thermodynamic database for nuclear waste disposal in deep geological formations. The common database was named THEREDA: Thermodynamic Reference Database. The following institutions are members of the working group: Helmholtz-Zentrum Dresden-Rossendorf, Institute of Radiochemistry - Karlsruhe Institute of Technology, Institute for Nuclear Waste Disposal - Technische Universitaet Bergakademie Freiberg, Institute of Inorganic Chemistry - AF-Colenco AG, Baden, Switzerland, Department of Groundwater Protection and Waste Disposal - Gesellschaft fur Anlagen- und Reaktorsicherheit, Braunschweig. For the future it is intended that its usage becomes mandatory for geochemical model calculations for nuclear waste disposal in Germany. Furthermore, it was agreed that the new database should be established in accordance with the following guidelines: Long-term usability: The disposal of radioactive waste is a task encompassing decades. The database is projected to operate on a long-term basis. This has influenced the choice of software (which is open source), the documentation and the data structure. THEREDA is adapted to the present-day necessities and computational codes but also leaves many degrees of freedom for varying demands in the future. Easy access: The database is accessible via the World Wide Web for free. Applicability: To promote the usage of the database in a wide community, THEREDA is providing ready-to-use parameter files for the most common codes. These are at present: PHREEQC, EQ3/6, Geochemist's Workbench, and CHEMAPP. Internal consistency: It is distinguished between dependent and independent data. To ensure the required internal consistency of THEREDA, the

Thermodynamic database development: Al-Am-Ga-Pu-U

Energy Technology Data Exchange (ETDEWEB)

Perron, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences; Turchi, P. E. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences; Landa, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences; Soderlind, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences

2014-03-17

The goal of this study is about the thermodynamic re-assessment of the Plutonium- Uranium (Pu-U) system as a first step leading to the development of a plutonium-based thermodynamic database (i.e., Pu with Al, Am, Ga, Mo, U…) with resulting phase diagrams and associated thermodynamic data. Indeed, phase stability trends and phase diagrams of multi-component nuclear materials are crucial for predicting properties and performance under normal, hypothetical or even accidental conditions. This work is based on a coupling between ab initio energetics, phenomenological thermodynamics models - based on the CALPHAD (CALculation of PHAse Diagrams) approach - and the use of the Thermo-Calc software, together with experimental data (whenever available). The present report summarizes results obtained (quarter period: 10/07/2013-01/07/2014) under the auspices of an agreement between CEA/DAM and NNSA/DP on cooperation in fundamental science supporting stockpile stewardship (P182).

Bayesian Calibration of Thermodynamic Databases and the Role of Kinetics

Science.gov (United States)

Wolf, A. S.; Ghiorso, M. S.

2017-12-01

Self-consistent thermodynamic databases of geologically relevant materials (like Berman, 1988; Holland and Powell, 1998, Stixrude & Lithgow-Bertelloni 2011) are crucial for simulating geological processes as well as interpreting rock samples from the field. These databases form the backbone of our understanding of how fluids and rocks interact at extreme planetary conditions. Considerable work is involved in their construction from experimental phase reaction data, as they must self-consistently describe the free energy surfaces (including relative offsets) of potentially hundreds of interacting phases. Standard database calibration methods typically utilize either linear programming or least squares regression. While both produce a viable model, they suffer from strong limitations on the training data (which must be filtered by hand), along with general ignorance of many of the sources of experimental uncertainty. We develop a new method for calibrating high P-T thermodynamic databases for use in geologic applications. The model is designed to handle pure solid endmember and free fluid phases and can be extended to include mixed solid solutions and melt phases. This new calibration effort utilizes Bayesian techniques to obtain optimal parameter values together with a full family of statistically acceptable models, summarized by the posterior. Unlike previous efforts, the Bayesian Logistic Uncertain Reaction (BLUR) model directly accounts for both measurement uncertainties and disequilibrium effects, by employing a kinetic reaction model whose parameters are empirically determined from the experiments themselves. Thus, along with the equilibrium free energy surfaces, we also provide rough estimates of the activation energies, entropies, and volumes for each reaction. As a first application, we demonstrate this new method on the three-phase aluminosilicate system, illustrating how it can produce superior estimates of the phase boundaries by incorporating constraints

Thermodynamic database for proteins: features and applications.

Science.gov (United States)

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.

Technical Work Plan for: Thermodynamic Databases for Chemical Modeling

International Nuclear Information System (INIS)

C.F. Jovecolon

2006-01-01

The objective of the work scope covered by this Technical Work Plan (TWP) is to correct and improve the Yucca Mountain Project (YMP) thermodynamic databases, to update their documentation, and to ensure reasonable consistency among them. In addition, the work scope will continue to generate database revisions, which are organized and named so as to be transparent to internal and external users and reviewers. Regarding consistency among databases, it is noted that aqueous speciation and mineral solubility data for a given system may differ according to how solubility was determined, and the method used for subsequent retrieval of thermodynamic parameter values from measured data. Of particular concern are the details of the determination of ''infinite dilution'' constants, which involve the use of specific methods for activity coefficient corrections. That is, equilibrium constants developed for a given system for one set of conditions may not be consistent with constants developed for other conditions, depending on the species considered in the chemical reactions and the methods used in the reported studies. Hence, there will be some differences (for example in log K values) between the Pitzer and ''B-dot'' database parameters for the same reactions or species

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.

Thermodynamic and volumetric databases and software for magnesium alloys

Science.gov (United States)

Kang, Youn-Bae; Aliravci, Celil; Spencer, Philip J.; Eriksson, Gunnar; Fuerst, Carlton D.; Chartrand, Patrice; Pelton, Arthur D.

2009-05-01

Extensive databases for the thermodynamic and volumetric properties of magnesium alloys have been prepared by critical evaluation, modeling, and optimization of available data. Software has been developed to access the databases to calculate equilibrium phase diagrams, heat effects, etc., and to follow the course of equilibrium or Scheil-Gulliver cooling, calculating not only the amounts of the individual phases, but also of the microstructural constituents.

The IVTANTHERMO-Online database for thermodynamic properties of individual substances with web interface

Science.gov (United States)

Belov, G. V.; Dyachkov, S. A.; Levashov, P. R.; Lomonosov, I. V.; Minakov, D. V.; Morozov, I. V.; Sineva, M. A.; Smirnov, V. N.

2018-01-01

The database structure, main features and user interface of an IVTANTHERMO-Online system are reviewed. This system continues the series of the IVTANTHERMO packages developed in JIHT RAS. It includes the database for thermodynamic properties of individual substances and related software for analysis of experimental results, data fitting, calculation and estimation of thermodynamical functions and thermochemistry quantities. In contrast to the previous IVTANTHERMO versions it has a new extensible database design, the client-server architecture, a user-friendly web interface with a number of new features for online and offline data processing.

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

International Nuclear Information System (INIS)

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

2009-11-01

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

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

International Nuclear Information System (INIS)

Kitamura, Akira; Fujiwara, Kenso; Yui, Mikazu

2010-01-01

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

Thermodynamics of Advanced Fuels - International Database Project

International Nuclear Information System (INIS)

Massara, Simone; Gueneau, Christine

2014-01-01

The Thermodynamics of Advanced Fuels - International Database (TAF-ID) Project was established in 2013 under the auspices of the NEA Nuclear Science Committee. The project was designed to make available a comprehensive, internationally recognised and quality-assured database of phase diagrams and thermodynamic properties of advanced nuclear fuels with a view to meeting specialised requirements for the development of advanced fuels for a future generation of nuclear reactors. Some of the specific technical objectives that this programme intends to achieve are to predict the solid, liquid and/or gas phases formed during fuel cladding chemical interactions under normal and accident conditions, to improve the control of the experimental conditions during the fabrication of fuel materials at high temperature, for example by predicting the vapour pressures of the elements (particularly of plutonium and the minor actinides) and to predict the evolution of the chemical composition of fuel under irradiation versus temperature and burn-up. This joint project, co-ordinated by the NEA, was established for an initial three-year period among nine organisations from six NEA member countries: Canada (AECL, RMCC, UOIT), France (CEA), Japan (JAEA, CRIEPI), the Netherlands (NRG), the Republic of Korea (KAERI) and the United States (US DOE). It is entirely funded by the nine signatories of the project. (authors)

Thermodynamic database for the Co-Pr system.

Science.gov (United States)

Zhou, S H; Kramer, M J; Meng, F Q; McCallum, R W; Ott, R T

2016-03-01

In this article, we describe data on (1) compositions for both as-cast and heat treated specimens were summarized in Table 1; (2) the determined enthalpy of mixing of liquid phase is listed in Table 2; (3) thermodynamic database of the Co-Pr system in TDB format for the research articled entitle Chemical partitioning for the Co-Pr system: First-principles, experiments and energetic calculations to investigate the hard magnetic phase W.

Thermodynamics of perfect fluids from scalar field theory

CERN Document Server

Ballesteros, Guillermo; Pilo, Luigi

2016-01-01

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

Improvement of the European thermodynamic database NUCLEA

Energy Technology Data Exchange (ETDEWEB)

Brissoneau, L.; Journeau, C.; Piluso, P. [CEA Cadarache, DEN, F-13108 St Paul Les Durance (France); Bakardjieva, S. [Acad Sci Czech Republic, Inst Inorgan Chem, CZ-25068 Rez (Czech Republic); Barrachin, M. [Inst Radioprotect and Surete Nucl, St Paul Les Durance (France); Bechta, S. [NITI, Aleksandrov Res Inst Technol, Sosnovyi Bor (Russian Federation); Bottomley, D. [Commiss European Communities, Joint Res Ctr, Inst Transuranium Elements, D-76125 Karlsruhe (Germany); Cheynet, B.; Fischer, E. [Thermodata, F-38400 St Martin Dheres (France); Kiselova, M. [Nucl Res Inst UJV, Rez 25068 (Czech Republic); Mezentseva, L. [Russian Acad Sci, Inst Silicate Chem, St Petersburg (Russian Federation)

2010-07-01

Modelling of corium behaviour during a severe accident requires knowledge of the phases present at equilibrium for a given corium composition, temperature and pressure. The thermodynamic database NUCLEA in combination with a Gibbs Energy minimizer is the European reference tool to achieve this goal. This database has been improved thanks to the analysis of bibliographical data and to EU-funded experiments performed within the SARNET network, PLINIUS as well as the ISTC CORPHAD and EVAN projects. To assess the uncertainty range associated with Energy Dispersive X-ray analyses, a round-robin exercise has been launched in which a UO{sub 2}-containing corium-concrete interaction sample from VULCANO has been analyzed by three European laboratories with satisfactorily small differences. (authors)

JAEA thermodynamic database for performance assessment of geological disposal of high-level and TRU wastes. Refinement of thermodynamic data for tetravalent thorium, uranium, neptunium and plutonium

International Nuclear Information System (INIS)

Fujiwara, Kenso; Kitamura, Akira; Yui, Mikazu

2010-03-01

Within the scope of the JAEA thermodynamic database project for performance assessment of geological disposal of high-level and TRU radioactive wastes, the refinement of the thermodynamic data for the inorganic compounds and complexes of Thorium(IV), Uranium(IV), Neptunium(IV) and Plutonium(IV) was carried out. Refinement of thermodynamic data for the element was performed on a basis of the thermodynamic database for actinide published by the Nuclear Energy Agency in the Organisation for Economic Co-operation and Development (OECD/NEA). Additionally, the latest data after publication of thermodynamic data by OECD/NEA were reevaluated to determine whether the data should be included in the JAEA-TDB. (author)

Update of a thermodynamic database for radionuclides to assist solubility limits calculation for performance assessment

Energy Technology Data Exchange (ETDEWEB)

Duro, L.; Grive, M.; Cera, E.; Domenech, C.; Bruno, J. (Enviros Spain S.L., Barcelona (ES))

2006-12-15

This report presents and documents the thermodynamic database used in the assessment of the radionuclide solubility limits within the SR-Can Exercise. It is a supporting report to the solubility assessment. Thermodynamic data are reviewed for 20 radioelements from Groups A and B, lanthanides and actinides. The development of this database is partially based on the one prepared by PSI and NAGRA. Several changes, updates and checks for internal consistency and completeness to the reference NAGRA-PSI 01/01 database have been conducted when needed. These modifications are mainly related to the information from the various experimental programmes and scientific literature available until the end of 2003. Some of the discussions also refer to a previous database selection conducted by Enviros Spain on behalf of ANDRA, where the reader can find additional information. When possible, in order to optimize the robustness of the database, the description of the solubility of the different radionuclides calculated by using the reported thermodynamic database is tested in front of experimental data available in the open scientific literature. When necessary, different procedures to estimate gaps in the database have been followed, especially accounting for temperature corrections. All the methodologies followed are discussed in the main text

Update of a thermodynamic database for radionuclides to assist solubility limits calculation for performance assessment

International Nuclear Information System (INIS)

Duro, L.; Grive, M.; Cera, E.; Domenech, C.; Bruno, J.

2006-12-01

This report presents and documents the thermodynamic database used in the assessment of the radionuclide solubility limits within the SR-Can Exercise. It is a supporting report to the solubility assessment. Thermodynamic data are reviewed for 20 radioelements from Groups A and B, lanthanides and actinides. The development of this database is partially based on the one prepared by PSI and NAGRA. Several changes, updates and checks for internal consistency and completeness to the reference NAGRA-PSI 01/01 database have been conducted when needed. These modifications are mainly related to the information from the various experimental programmes and scientific literature available until the end of 2003. Some of the discussions also refer to a previous database selection conducted by Enviros Spain on behalf of ANDRA, where the reader can find additional information. When possible, in order to optimize the robustness of the database, the description of the solubility of the different radionuclides calculated by using the reported thermodynamic database is tested in front of experimental data available in the open scientific literature. When necessary, different procedures to estimate gaps in the database have been followed, especially accounting for temperature corrections. All the methodologies followed are discussed in the main text

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

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.

Comment on the internal consistency of thermodynamic databases supporting repository safety assessments

International Nuclear Information System (INIS)

Arthur, R.C.

2001-11-01

This report addresses the concept of internal consistency and its relevance to the reliability of thermodynamic databases used in repository safety assessments. In addition to being internally consistent, a reliable database should be accurate over a range of relevant temperatures and pressures, complete in the sense that all important aqueous species, gases and solid phases are represented, and traceable to original experimental results. No single definition of internal consistency need to be universally accepted as the most appropriate under all conditions, however. As a result, two databases that are each internally consistent may be inconsistent with respect to each other, and a database derived from two or more such databases must itself be internally inconsistent. The consequences of alternative definitions that are reasonably attributable to the concept of internal consistency can be illustrated with reference to the thermodynamic database supporting SKB's recent SR 97 safety assessment. This database is internally inconsistent because it includes equilibrium constants calculated over a range of temperatures: using conflicting reference values for some solids, gases and aqueous species that are common to two internally consistent databases (the OECD/NEA database for radioelements and SUPCRT databases for non-radioactive elements) that serve as source databases for the SR 97 TDB, using different definitions in these source databases of standard states for condensed phases and aqueous species, based on different mathematical expressions used in these source databases representing the temperature dependence of the heat capacity, and based on different chemical models adopted in these source databases for the aqueous phase. The importance of such inconsistencies must be considered in relation to the other database reliability criteria noted above, however. Thus, accepting a certain level of internal inconsistency in a database it is probably preferable to use a

Comment on the internal consistency of thermodynamic databases supporting repository safety assessments

Energy Technology Data Exchange (ETDEWEB)

Arthur, R.C. [Monitor Scientific, LLC, Denver, CO (United States)

2001-11-01

This report addresses the concept of internal consistency and its relevance to the reliability of thermodynamic databases used in repository safety assessments. In addition to being internally consistent, a reliable database should be accurate over a range of relevant temperatures and pressures, complete in the sense that all important aqueous species, gases and solid phases are represented, and traceable to original experimental results. No single definition of internal consistency need to be universally accepted as the most appropriate under all conditions, however. As a result, two databases that are each internally consistent may be inconsistent with respect to each other, and a database derived from two or more such databases must itself be internally inconsistent. The consequences of alternative definitions that are reasonably attributable to the concept of internal consistency can be illustrated with reference to the thermodynamic database supporting SKB's recent SR 97 safety assessment. This database is internally inconsistent because it includes equilibrium constants calculated over a range of temperatures: using conflicting reference values for some solids, gases and aqueous species that are common to two internally consistent databases (the OECD/NEA database for radioelements and SUPCRT databases for non-radioactive elements) that serve as source databases for the SR 97 TDB, using different definitions in these source databases of standard states for condensed phases and aqueous species, based on different mathematical expressions used in these source databases representing the temperature dependence of the heat capacity, and based on different chemical models adopted in these source databases for the aqueous phase. The importance of such inconsistencies must be considered in relation to the other database reliability criteria noted above, however. Thus, accepting a certain level of internal inconsistency in a database it is probably preferable to

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

International Nuclear Information System (INIS)

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

2010-06-01

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

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)

Americium thermodynamic data for the EQ3/6 database

International Nuclear Information System (INIS)

Kerrisk, J.F.

1984-07-01

Existing thermodynamic data for aqueous and solid species of americium have been reviewed and collected in a form that can be used with the EQ3/6 database. Data that are important in solubility calculations for americium at a proposed Yucca Mountain nuclear waste repository were emphasized. Conflicting data exist for americium complexes with carbonates. Essentially no data are available for americium solids or complexes at temperatures greater than 25 0 C. 17 references, 4 figures

A consistent thermodynamic database for cement minerals

International Nuclear Information System (INIS)

Blanc, P.; Claret, F.; Burnol, A.; Marty, N.; Gaboreau, S.; Tournassat, C.; Gaucher, E.C.; Giffault, E.; Bourbon, X.

2010-01-01

work - the formation enthalpy and the Cp(T) function are taken from the literature or estimated - finally, the Log K(T) function is calculated, based on the selected dataset and it is compared to experimental data gathered at different temperatures. Each experimental point is extracted from solution compositions by using PHREEQC with a selection of aqueous complexes, consistent with the Thermochimie database. The selection was tested namely by drawing activity diagrams, allowing to assess phases relations. An example of such a diagram, drawn in the CaO-Al 2 O 3 -SiO 2 -H 2 O system is displayed. It can be seen that low pH concrete alteration proceeds essentially in decreasing the C/S ratio in C-S-H phases to the point where C-S-H are no longer stable and replaced by zeolite, then clay minerals. This evolution corresponds to a decrease in silica activity, which is consistent with the pH decrease, as silica concentration depends essentially on pH. Some rather consistent phase relations have been obtained for the SO 3 -Al 2 O 3 -CaO-CO 2 -H 2 O system. Addition of iron III enlarges the AFm-SO 4 stability field to the low temperature domain, whereas it decreases the pH domain where ettringite is stable. On the other hand, the stability field of katoite remains largely ambiguous, namely with respect to a hydro-garnet/grossular solid solution. With respect to other databases this work was made in consistency with a larger mineral selection, so that it can be used for modelling works in the cement clay interaction context

Supersymmetric Field Theory of Non-Equilibrium Thermodynamic System

OpenAIRE

Olemskoi, Alexander I.; Brazhnyi, Valerii A.

1998-01-01

On the basis of Langevin equation the optimal SUSY field scheme is formulated to discribe a non-equilibrium thermodynamic system with quenched disorder and non-ergodicity effects. Thermodynamic and isothermal susceptibilities, memory parameter and irreversible response are determined at different temperatures and quenched disorder intensities.

Thermodynamic properties for arsenic minerals and aqueous species

Science.gov (United States)

Nordstrom, D. Kirk; Majzlan, Juraj; Königsberger, Erich; Bowell, Robert J.; Alpers, Charles N.; Jamieson, Heather E.; Nordstrom, D. Kirk; Majzlan, Juraj

2014-01-01

Quantitative geochemical calculations are not possible without thermodynamic databases and considerable advances in the quantity and quality of these databases have been made since the early days of Lewis and Randall (1923), Latimer (1952), and Rossini et al. (1952). Oelkers et al. (2009) wrote, “The creation of thermodynamic databases may be one of the greatest advances in the field of geochemistry of the last century.” Thermodynamic data have been used for basic research needs and for a countless variety of applications in hazardous waste management and policy making (Zhu and Anderson 2002; Nordstrom and Archer 2003; Bethke 2008; Oelkers and Schott 2009). The challenge today is to evaluate thermodynamic data for internal consistency, to reach a better consensus of the most reliable properties, to determine the degree of certainty needed for geochemical modeling, and to agree on priorities for further measurements and evaluations.

Extended Thermodynamics: a Theory of Symmetric Hyperbolic Field Equations

Science.gov (United States)

Müller, Ingo

2008-12-01

Extended thermodynamics is based on a set of equations of balance which are supplemented by local and instantaneous constitutive equations so that the field equations are quasi-linear first order differential equations. If the constitutive functions are subject to the requirements of the entropy principle, one may write them in symmetric hyperbolic form by a suitable choice of fields. The kinetic theory of gases, or the moment theories based on the Boltzmann equation provide an explicit example for extended thermodynamics. The theory proves its usefulness and practicality in the successful treatment of light scattering in rarefied gases. This presentation is based upon the book [1] of which the author of this paper is a co-author. For more details about the motivation and exploitation of the basic principles the interested reader is referred to that reference. It would seem that extended thermodynamics is worthy of the attention of mathematicians. It may offer them a non-trivial field of study concerning hyperbolic equations, if ever they get tired of the Burgers equation. Physicists may prefer to appreciate the success of extended thermodynamics in light scattering and to work on the open problems concerning the modification of the Navier-Stokes-Fourier theory in rarefied gases as predicted by extended thermodynamics of 13, 14, and more moments.

The development of platinum-based alloys and their thermodynamic database

OpenAIRE

Cornish L.A.; Hohls J.; Hill P.J.; Prins S.; Süss R.; Compton D.N.

2002-01-01

A series of quaternary platinum-based alloys have been demonstrated to exhibit the same two-phase structure as Ni-based superalloys and showed good mechanical properties. The properties of ternary alloys were a good indication that the quaternary alloys, with their better microstructure, will be even better. The quaternary alloy composition has been optimised at Pt84:Al11:Ru2:Cr3 for the best microstructure and hardness. Work has begun on establishing a thermodynamic database for Pt-Al-Ru-Cr ...

Comparison of the thermodynamic databases for radioactive elements in application to the calculation of the solubilities in the porewater

International Nuclear Information System (INIS)

Doi, Reisuke; Shibata, Masahiro

2006-07-01

To calculate the solubility of radioactive elements which is the important parameter for performance assessment of geological disposal system, the thermodynamic database must be reliable and based on the latest information. In this research, it has been compared in the calculation of the solubilities of the representative radioactive elements in the porewater compositions of the compacted bentonite which were set up in the second progress report (H12) that the thermodynamic database of JNC, OECD/NEA, Nagra/PSI. And the causes of the differences among the results from application of different databases were investigated and discussed. (author)

Data compilation and evaluation of U(IV) and U(VI) for thermodynamic reference database THEREDA

Energy Technology Data Exchange (ETDEWEB)

Richter, Anke; Bok, Frank; Brendler, Vinzenz

2015-07-01

THEREDA (Thermodynamic Reference Database) is a collaborative project, which has been addressed this challenge. The partners are Helmholtz-Zentrum Dresden-Rossendorf, Karlsruhe Institute of Technology (KIT-INE), Gesellschaft fuer Anlagen- und Reaktorsicherheit Braunschweig mbH (GRS), TU Bergakademie Freiberg (TUBAF) and AF-Consult Switzerland AG (Baden, Switzerland). The aim of the project is the establishment of a consistent and quality assured database for all safety relevant elements, temperature and pressure ranges, with its focus on saline systems. This implied the use of the Pitzer approach to compute activity coefficients suitable for such conditions. Data access is possible via commonly available internet browsers under the address http://www.thereda.de. One part of the project - the data collection and evaluation for uranium - was a task of the Helmholtz-Zentrum Dresden-Rossendorf. The aquatic chemistry and thermodynamics of U(VI) and U(IV) is of great importance for geochemical modelling in repository-relevant systems. The OECD/NEA Thermochemical Database (NEA TDB) compilation is the major source for thermodynamic data of the aqueous and solid uranium species, even though this data selection does not utilize the Pitzer model for the ionic strength effect correction. As a result of the very stringent quality demands, the NEA TDB is rather restrictive and therefore incomplete for extensive modelling calculations of real systems. Therefore, the THEREDA compilation includes additional thermodynamic data of solid secondary phases formed in the waste material, the backfill and the host rock, though falling into quality assessment (QA) categories of lower accuracy. The data review process prefers log K values from solubility experiments (if available) to those calculated from thermochemical data.

Data compilation and evaluation of U(IV) and U(VI) for thermodynamic reference database THEREDA

International Nuclear Information System (INIS)

Richter, Anke; Bok, Frank; Brendler, Vinzenz

2015-01-01

THEREDA (Thermodynamic Reference Database) is a collaborative project, which has been addressed this challenge. The partners are Helmholtz-Zentrum Dresden-Rossendorf, Karlsruhe Institute of Technology (KIT-INE), Gesellschaft fuer Anlagen- und Reaktorsicherheit Braunschweig mbH (GRS), TU Bergakademie Freiberg (TUBAF) and AF-Consult Switzerland AG (Baden, Switzerland). The aim of the project is the establishment of a consistent and quality assured database for all safety relevant elements, temperature and pressure ranges, with its focus on saline systems. This implied the use of the Pitzer approach to compute activity coefficients suitable for such conditions. Data access is possible via commonly available internet browsers under the address http://www.thereda.de. One part of the project - the data collection and evaluation for uranium - was a task of the Helmholtz-Zentrum Dresden-Rossendorf. The aquatic chemistry and thermodynamics of U(VI) and U(IV) is of great importance for geochemical modelling in repository-relevant systems. The OECD/NEA Thermochemical Database (NEA TDB) compilation is the major source for thermodynamic data of the aqueous and solid uranium species, even though this data selection does not utilize the Pitzer model for the ionic strength effect correction. As a result of the very stringent quality demands, the NEA TDB is rather restrictive and therefore incomplete for extensive modelling calculations of real systems. Therefore, the THEREDA compilation includes additional thermodynamic data of solid secondary phases formed in the waste material, the backfill and the host rock, though falling into quality assessment (QA) categories of lower accuracy. The data review process prefers log K values from solubility experiments (if available) to those calculated from thermochemical data.

Database Dictionary for Ethiopian National Ground-Water DAtabase (ENGDA) Data Fields

Science.gov (United States)

Kuniansky, Eve L.; Litke, David W.; Tucci, Patrick

2007-01-01

Introduction This document describes the data fields that are used for both field forms and the Ethiopian National Ground-water Database (ENGDA) tables associated with information stored about production wells, springs, test holes, test wells, and water level or water-quality observation wells. Several different words are used in this database dictionary and in the ENGDA database to describe a narrow shaft constructed in the ground. The most general term is borehole, which is applicable to any type of hole. A well is a borehole specifically constructed to extract water from the ground; however, for this data dictionary and for the ENGDA database, the words well and borehole are used interchangeably. A production well is defined as any well used for water supply and includes hand-dug wells, small-diameter bored wells equipped with hand pumps, or large-diameter bored wells equipped with large-capacity motorized pumps. Test holes are borings made to collect information about the subsurface with continuous core or non-continuous core and/or where geophysical logs are collected. Test holes are not converted into wells. A test well is a well constructed for hydraulic testing of an aquifer in order to plan a larger ground-water production system. A water-level or water-quality observation well is a well that is used to collect information about an aquifer and not used for water supply. A spring is any naturally flowing, local, ground-water discharge site. The database dictionary is designed to help define all fields on both field data collection forms (provided in attachment 2 of this report) and for the ENGDA software screen entry forms (described in Litke, 2007). The data entered into each screen entry field are stored in relational database tables within the computer database. The organization of the database dictionary is designed based on field data collection and the field forms, because this is what the majority of people will use. After each field, however, the

A selected thermodynamic database for REE to be used in HLNW performance assessment exercises

Energy Technology Data Exchange (ETDEWEB)

Spahiu, K; Bruno, J [MBT Tecnologia Ambiental, Cerdanyola (Spain)

1995-01-01

A selected thermodynamic database for the Rare Earth Elements (REE) to be used in the safety assessment of high-level nuclear waste deposition has been compiled. Thermodynamic data for the aqueous species of the REE with the most important ligands relevant for granitic groundwater conditions have been selected and validated. The dominant soluble species under repository conditions are the carbonate complexes of REE. The solubilities of the oxides, hydroxides, carbonates, hydroxycarbonates, phosphates and other important solids have been selected and validated. Solubilities and solubility limiting solids in repository conditions have been estimated with the selected database. At the initial stages of fuel dissolution, the UO{sub 2} matrix dissolution will determine the concentrations of REE. Later on, solid phosphates, hydroxycarbonates and carbonates may limit their solubility. Recommendations for further studies on important systems in repository conditions have been presented. 136 refs, 13 figs, 16 tabs.

A selected thermodynamic database for REE to be used in HLNW performance assessment exercises

International Nuclear Information System (INIS)

Spahiu, K.; Bruno, J.

1995-01-01

A selected thermodynamic database for the Rare Earth Elements (REE) to be used in the safety assessment of high-level nuclear waste deposition has been compiled. Thermodynamic data for the aqueous species of the REE with the most important ligands relevant for granitic groundwater conditions have been selected and validated. The dominant soluble species under repository conditions are the carbonate complexes of REE. The solubilities of the oxides, hydroxides, carbonates, hydroxycarbonates, phosphates and other important solids have been selected and validated. Solubilities and solubility limiting solids in repository conditions have been estimated with the selected database. At the initial stages of fuel dissolution, the UO 2 matrix dissolution will determine the concentrations of REE. Later on, solid phosphates, hydroxycarbonates and carbonates may limit their solubility. Recommendations for further studies on important systems in repository conditions have been presented. 136 refs, 13 figs, 16 tabs

PROXiMATE: a database of mutant protein-protein complex thermodynamics and kinetics.

Science.gov (United States)

Jemimah, Sherlyn; Yugandhar, K; Michael Gromiha, M

2017-09-01

We have developed PROXiMATE, a database of thermodynamic data for more than 6000 missense mutations in 174 heterodimeric protein-protein complexes, supplemented with interaction network data from STRING database, solvent accessibility, sequence, structural and functional information, experimental conditions and literature information. Additional features include complex structure visualization, search and display options, download options and a provision for users to upload their data. The database is freely available at http://www.iitm.ac.in/bioinfo/PROXiMATE/ . The website is implemented in Python, and supports recent versions of major browsers such as IE10, Firefox, Chrome and Opera. gromiha@iitm.ac.in. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Thermodynamics of spinning branes and their dual field theories

DEFF Research Database (Denmark)

Harmark, Troels; Obers, N. A.

2000-01-01

We discuss general spinning p-branes of string and M-theory and use their thermodynamics along with the correspondence between near-horizon brane solutions and field theories with 16 supercharges to describe the thermodynamic behavior of these theories in the presence of voltages under the R......-symmetry. The thermodynamics is used to provide two pieces of evidence in favor of a smooth interpolation function between the free energy at weak and strong coupling of the field theory. (i) A computation of the boundaries of stability shows that for the D2, D3, D4, M2 and M5-branes the critical values of Omega/T in the two...... limits are remarkably close and (ii) The tree-level R^4 corrections to the spinning D3-brane generate a decrease in the free energy at strong coupling towards the weak coupling result. We also comment on the generalization to spinning brane bound states and their thermodynamics, which are relevant...

Horizon thermodynamics and gravitational field equations in Horava-Lifshitz gravity

International Nuclear Information System (INIS)

Cai Ronggen; Ohta, Nobuyoshi

2010-01-01

We explore the relationship between the first law of thermodynamics and gravitational field equation at a static, spherically symmetric black hole horizon in Horava-Lifshitz theory with/without detailed balance. It turns out that as in the cases of Einstein gravity and Lovelock gravity, the gravitational field equation can be cast to a form of the first law of thermodynamics at the black hole horizon. This way we obtain the expressions for entropy and mass in terms of black hole horizon, consistent with those from other approaches. We also define a generalized Misner-Sharp energy for static, spherically symmetric spacetimes in Horava-Lifshitz theory. The generalized Misner-Sharp energy is conserved in the case without matter field, and its variation gives the first law of black hole thermodynamics at the black hole horizon.

Finite size effects in the thermodynamics of a free neutral scalar field

Science.gov (United States)

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.

Predictive calculation of phase formation in Al-rich Al-Zn-Mg-Cu-Sc-Zr alloys using a thermodynamic Mg-alloy database

International Nuclear Information System (INIS)

Groebner, J.; Rokhlin, L.L.; Dobatkina, T.V.; Schmid-Fetzer, R.

2007-01-01

Three series of Al-rich alloys in the system Al-Zn-Mg-Cu-Sc-Zr and the subsystems Al-Zn-Mg-Cu-Sc and Al-Zn-Mg-Sc were studied by thermodynamic calculations. Phase formation was compared with experimental data obtained by DTA and microstructural analysis. Calculated phase diagrams, phase amount charts and enthalpy charts together with non-equilibrium calculations under Scheil conditions reveal significant details of the complex phase formation. This enables consistent and correct interpretation of thermal analysis data. Especially the interpretation of liquidus temperature and primary phase is prone to be wrong without using this tool of computational thermodynamics. All data are predictions from a thermodynamic database developed for Mg-alloys and not a specialized Al-alloy database. That provides support for a reasonable application of this database for advanced Mg-alloys beyond the conventional composition ranges

Predictive calculation of phase formation in Al-rich Al-Zn-Mg-Cu-Sc-Zr alloys using a thermodynamic Mg-alloy database

Energy Technology Data Exchange (ETDEWEB)

Groebner, J. [Institute of Metallurgy, Clausthal University of Technology, Robert-Koch Strasse 42, D-38678 Clausthal-Zellerfeld (Germany); Rokhlin, L.L. [Baikov Institute of Metallurgy and Materials Science, Leninsky prosp. 49, 119991 GSP-1, Moscow (Russian Federation); Dobatkina, T.V. [Baikov Institute of Metallurgy and Materials Science, Leninsky prosp. 49, 119991 GSP-1, Moscow (Russian Federation); Schmid-Fetzer, R. [Institute of Metallurgy, Clausthal University of Technology, Robert-Koch Strasse 42, D-38678 Clausthal-Zellerfeld (Germany)]. E-mail: schmid-fetzer@tu-clausthal.de

2007-05-16

Three series of Al-rich alloys in the system Al-Zn-Mg-Cu-Sc-Zr and the subsystems Al-Zn-Mg-Cu-Sc and Al-Zn-Mg-Sc were studied by thermodynamic calculations. Phase formation was compared with experimental data obtained by DTA and microstructural analysis. Calculated phase diagrams, phase amount charts and enthalpy charts together with non-equilibrium calculations under Scheil conditions reveal significant details of the complex phase formation. This enables consistent and correct interpretation of thermal analysis data. Especially the interpretation of liquidus temperature and primary phase is prone to be wrong without using this tool of computational thermodynamics. All data are predictions from a thermodynamic database developed for Mg-alloys and not a specialized Al-alloy database. That provides support for a reasonable application of this database for advanced Mg-alloys beyond the conventional composition ranges.

Geologic Field Database

Directory of Open Access Journals (Sweden)

Katarina Hribernik

2002-12-01

Full Text Available The purpose of the paper is to present the field data relational database, which was compiled from data, gathered during thirty years of fieldwork on the Basic Geologic Map of Slovenia in scale1:100.000. The database was created using MS Access software. The MS Access environment ensures its stability and effective operation despite changing, searching, and updating the data. It also enables faster and easier user-friendly access to the field data. Last but not least, in the long-term, with the data transferred into the GISenvironment, it will provide the basis for the sound geologic information system that will satisfy a broad spectrum of geologists’ needs.

Synergetcs - a field beyond irreversible thermodynamics

International Nuclear Information System (INIS)

Haken, H.

1978-01-01

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

Oil and gas field database

Energy Technology Data Exchange (ETDEWEB)

Kim, Young In; Han, Jung Kuy [Korea Institute of Geology Mining and Materials, Taejon (Korea)

1998-12-01

As agreed by the Second Meeting of the Expert Group of Minerals and Energy Exploration and Development in Seoul, Korea, 'The Construction of Database on the Oil and Gas Fields in the APEC Region' is now under way as a GEMEED database project for 1998. This project is supported by Korean government funds and the cooperation of GEMEED colleagues and experts. During this year, we have constructed the home page menu (topics) and added the data items on the oil and gas field. These items include name of field, discovery year, depth, the number of wells, average production (b/d), cumulative production, and API gravity. The web site shows the total number of oil and gas fields in the APEC region is 47,201. The number of oil and gas fields by member economics are shown in the table. World oil and gas statistics including reserve, production consumption, and trade information were added to the database for the users convenience. (author). 13 refs., tabs., figs.

Oil and gas field database

Energy Technology Data Exchange (ETDEWEB)

Kim, Young In; Han, Jung Kuy [Korea Institute of Geology Mining and Materials, Taejon (Korea)

1998-12-01

As agreed by the Second Meeting of the Expert Group of Minerals and Energy Exploration and Development in Seoul, Korea, 'The Construction of Database on the Oil and Gas Fields in the APEC Region' is now under way as a GEMEED database project for 1998. This project is supported by Korean government funds and the cooperation of GEMEED colleagues and experts. During this year, we have constructed the home page menu (topics) and added the data items on the oil and gas field. These items include name of field, discovery year, depth, the number of wells, average production (b/d), cumulative production, and API gravity. The web site shows the total number of oil and gas fields in the APEC region is 47,201. The number of oil and gas fields by member economics are shown in the table. World oil and gas statistics including reserve, production consumption, and trade information were added to the database for the users convenience. (author). 13 refs., tabs., figs.

Applicability of thermodynamic database of radioactive elements developed for the Japanese performance assessment of HLW repository

International Nuclear Information System (INIS)

Yui, Mikazu; Shibata, Masahiro; Rai, Dhanpat; Ochs, Michael

2003-01-01

In 1999 Japan Nuclear Cycle Development Institute (JNC) published a second progress report (also known as H12 report) on high-level radioactive waste (HLW) disposal in Japan (JNC 1999). This report helped to develop confidence in the selected HLW disposal system and to establish the implementation body in 2000 for the disposal of HLW. JNC developed an in-house thermodynamic database for radioactive elements for performance analysis of the engineered barrier system (EBS) and the geosphere for H12 report. This paper briefly presents the status of the JNC's thermodynamic database and its applicability to perform realistic analyses of the solubilities of radioactive elements, evolution of solubility-limiting solid phases, predictions of the redox state of Pu in the neutral pH range under reducing conditions, and to estimate solubilities of radioactive elements in cementitious conditions. (author)

Thermodynamic analysis for molten stratification test MASCA with ionic liquid U-Zr-Fe-O-B-C-FPs database

International Nuclear Information System (INIS)

Fukasawa, Masanori; Tamura, Shigeyuki

2007-01-01

The molten corium stratification tested in the OECD MASCA project was analyzed with our thermo-dynamic database and the database was verified to be effective for the stratification analysis. The MASCA test shows that the molten corium can be stratified with the metal layer under the oxide when sub-oxidized corium including iron was retained in the lower head of the reactor vessel. This stratification is caused by the increased density of the metal layer attributed to a transfer of uranium metal that was reduced from uranium oxide by zirconium. Thermodynamic equilibrium calculations with the database, which was developed for the corium U-Zr-Fe-O-B-C-FPs system using the ionic two-sublattice model for liquid, show quantitative agreements with the MASCA test, such as the composition of each layer, fission product (FP) partitioning between the layers and B 4 C effect on the stratification. (author)

Applications of Protein Thermodynamic Database for Understanding Protein Mutant Stability and Designing Stable Mutants.

Science.gov (United States)

Gromiha, M Michael; Anoosha, P; Huang, Liang-Tsung

2016-01-01

Protein stability is the free energy difference between unfolded and folded states of a protein, which lies in the range of 5-25 kcal/mol. Experimentally, protein stability is measured with circular dichroism, differential scanning calorimetry, and fluorescence spectroscopy using thermal and denaturant denaturation methods. These experimental data have been accumulated in the form of a database, ProTherm, thermodynamic database for proteins and mutants. It also contains sequence and structure information of a protein, experimental methods and conditions, and literature information. Different features such as search, display, and sorting options and visualization tools have been incorporated in the database. ProTherm is a valuable resource for understanding/predicting the stability of proteins and it can be accessed at http://www.abren.net/protherm/ . ProTherm has been effectively used to examine the relationship among thermodynamics, structure, and function of proteins. We describe the recent progress on the development of methods for understanding/predicting protein stability, such as (1) general trends on mutational effects on stability, (2) relationship between the stability of protein mutants and amino acid properties, (3) applications of protein three-dimensional structures for predicting their stability upon point mutations, (4) prediction of protein stability upon single mutations from amino acid sequence, and (5) prediction methods for addressing double mutants. A list of online resources for predicting has also been provided.

JNC thermodynamic database for performance assessment of high-level radioactive waste disposal system

Energy Technology Data Exchange (ETDEWEB)

Yui, Mikazu; Azuma, Jiro; Shibata, Masahiro [Japan Nuclear Cycle Development Inst., Tokai Works, Waste Isolation Research Division, Tokai, Ibaraki (Japan)

1999-11-01

This report is a summary of status, frozen datasets, and future tasks of the JNC (Japan Nuclear Cycle Development Institute) thermodynamic database (JNC-TDB) for assessing performance of high-level radioactive waste in geological environments. The JNC-TDB development was carried out after the first progress report on geological disposal research in Japan (H-3). In the development, thermodynamic data (equilibrium constants at 25degC, I=0) for important radioactive elements were selected/determined based on original experimental data using different models (e.g., SIT, Pitzer). As a result, the reliability and traceability of the data for most of the important elements were improved over those of the PNC-TDB used in H-3 report. For detailed information of data analysis and selections for each element, see the JNC technical reports listed in this document. (author)

Zero-mode effects in the lattice thermodynamics of massless bose field

International Nuclear Information System (INIS)

Gorenstein, M.I.; Lipskikh, S.I.; Sorin, A.S.

1985-01-01

The thermodynamics of free massless Bose field on a lattice is discussed. The coefficients characterizing the finite size effects are obtained. The use of these coefficients in the Yang-Mills thermodynamics allows one to make Monte-Carlo calculations, carried out on the different size lattices, self-consistent

The development of platinum-based alloys and their thermodynamic database

Directory of Open Access Journals (Sweden)

Cornish L.A.

2002-01-01

Full Text Available A series of quaternary platinum-based alloys have been demonstrated to exhibit the same two-phase structure as Ni-based superalloys and showed good mechanical properties. The properties of ternary alloys were a good indication that the quaternary alloys, with their better microstructure, will be even better. The quaternary alloy composition has been optimised at Pt84:Al11:Ru2:Cr3 for the best microstructure and hardness. Work has begun on establishing a thermodynamic database for Pt-Al-Ru-Cr alloys, and further work will be done to enhance the mechanical and oxidation properties of the alloys by adding small amounts of other elements to the base composition of Pt84:Al11:Ru2:Cr3.

Thermodynamically Consistent Algorithms for the Solution of Phase-Field Models

KAUST Repository

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

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 Analysis of the Static Spherically Symmetric Field Equations in Rastall Theory

International Nuclear Information System (INIS)

Moradpour, Hooman; Salako, Ines G.

2016-01-01

The restrictions on the Rastall theory due to application of the Newtonian limit to the theory are derived. In addition, we use the zero-zero component of the Rastall field equations as well as the unified first law of thermodynamics to find the Misner-Sharp mass content confined to the event horizon of the spherically symmetric static spacetimes in the Rastall framework. The obtained relation is calculated for the Schwarzschild and de-Sitter back holes as two examples. Bearing the obtained relation for the Misner-Sharp mass in mind together with recasting the one-one component of the Rastall field equations into the form of the first law of thermodynamics, we obtain expressions for the horizon entropy and the work term. Finally, we also compare the thermodynamic quantities of system, including energy, entropy, and work, with their counterparts in the Einstein framework to have a better view about the role of the Rastall hypothesis on the thermodynamics of system.

Evaluated and estimated solubility of some elements for performance assessment of geological disposal of high-level radioactive waste using updated version of thermodynamic database

International Nuclear Information System (INIS)

Kitamura, Akira; Doi, Reisuke; Yoshida, Yasushi

2011-01-01

Japan Atomic Energy Agency (JAEA) established the thermodynamic database (JAEA-TDB) for performance assessment of geological disposal of high-level radioactive waste (HLW) and TRU waste. Twenty-five elements which were important for the performance assessment of geological disposal were selected for the database. JAEA-TDB enhanced reliability of evaluation and estimation of their solubility through selecting the latest and the most reliable thermodynamic data at present. We evaluated and estimated solubility of the 25 elements in the simulated porewaters established in the 'Second Progress Report for Safety Assessment of Geological Disposal of HLW in Japan' using the JAEA-TDB and compared with those using the previous thermodynamic database (JNC-TDB). It was found that most of the evaluated and estimated solubility values were not changed drastically, but the solubility and speciation of dominant aqueous species for some elements using the JAEA-TDB were different from those using the JNC-TDB. We discussed about how to provide reliable solubility values for the performance assessment. (author)

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

International Nuclear Information System (INIS)

Han Yiwen; Hong Yun; Bao Zhiqing

2011-01-01

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

Thermodynamics of the near field

International Nuclear Information System (INIS)

Apps, J.A.

1985-01-01

The near field is normally taken to mean the part of the geologic setting of a repository that is affected by mechanical or thermal perturbations resulting from repository excavations and emplacement of radioactive waste. The near-field host rocks, the waste package, and the intervening backfill constitute a series of engineered and natural barriers that should be designed to initially prevent and subsequently control radionuclide release. Nuclear Regulatory Commission regulations 10 CFR part 60 specify that the waste package must not allow any release of radionuclides for at least 300 years, and preferably 1000 years. Thereafter, the release rate of any radionuclide is not to exceed on part in 100,000 per year of the inventory that is calculated to be present 1000 years after closure. In this paper, the author briefly outlines recent developments and identifies important fundamental research in thermodynamics and related areas that is needed to resolve some of the current uncertainties

Thermodynamic properties of open noncritical string in external electromagnetic field

International Nuclear Information System (INIS)

Lichtzier, I.M.; Odintsov, S.D.; Bytsenko, A.A.

1991-01-01

We investigate the thermodynamics of open noncritical string (charged and neutral) in an external constant magnetic field. The free energy and Hagedorn temperature are calculated. It is shown that Hagedorn temperature is the same as in the absence of constant magnetic field. We present also the expressions for the free energy and Hagedorn temperature of the neutral open noncritical string in an external constant electromagnetic field. In this case Hagedorn temperature depends on the external electric field. (author)

CHEMVAL project. Critical evaluation of the CHEMVAL thermodynamic database with respect to its contents and relevance to radioactive waste disposal at Sellafield and Dounreay

International Nuclear Information System (INIS)

Falck, W.E.

1992-01-01

This report is concerned with assessing the applicability of the CHEMVAL Thermodynamic Database (Version 3.0) to studies of radioactive waste disposal at Sellafield and Dounreay. Comparisons are drawn with similar listings produced elsewhere and suggestions made for database enhancement. The feasibility of extending the database to take into account simulations at elevated temperatures is also addressed. (author)

Application of fundamental aquatic chemistry to the safety case and the role of thermodynamic reference data bases

International Nuclear Information System (INIS)

Altmaier, Marcus; Gaona, Xavier; Fellhauer, David; Geckeis, Horst

2015-01-01

All national and international programs developing a Nuclear Waste Disposal Safety Case have recognized the essential requirement of assessing aqueous (radionuclide) chemistry and establishing reliable thermodynamic databases. Long-term disposal of nuclear waste in deep underground repositories is the safest option to separate highly hazardous radionuclides from the environment. In order to predict the long-term performance of a repository for different evolution scenarios, the potentially relevant specific (geo)chemical systems are analyzed. This requires a detailed understanding of solubility, speciation and thermodynamics for all relevant components including radionuclides, and the availability of reliable thermodynamic data and databases as fundamental input for integral geochemical model calculations and hence PA. Radionuclide solubility and speciation strongly depend on chemical conditions (pH, E h , matrix electrolyte system and ionic strength) with additional factors like the presence of complexing ligands or temperature further impacting solution chemistry. As the fundamental chemical key processes are known and convincingly described by general laws of nature (→ solution thermodynamics), the long-term behavior of a repository system can be analyzed over geological timescales using geochemical tools. A key application of fundamental aquatic chemistry in the Safety Case is the determination of solubility limits (radionuclide source terms). Based upon fundamental chemical information (on solid phases, complexation reactions, activity coefficients, etc.), the maximum amount of radionuclides potentially dissolved in a given volume of solution and transported away from the repository, are quantified. A detailed understanding of radionuclide chemistry is also crucial for neighboring fields. For example, advanced mechanistic understanding and modeling of sorption processes at the solid liquid interphase, waste dissolution processes, secondary phase and solid

Application of fundamental aquatic chemistry to the safety case and the role of thermodynamic reference data bases

Energy Technology Data Exchange (ETDEWEB)

Altmaier, Marcus; Gaona, Xavier; Fellhauer, David; Geckeis, Horst [Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen (Germany). Inst. for Nuclear Waste Disposal

2015-07-01

All national and international programs developing a Nuclear Waste Disposal Safety Case have recognized the essential requirement of assessing aqueous (radionuclide) chemistry and establishing reliable thermodynamic databases. Long-term disposal of nuclear waste in deep underground repositories is the safest option to separate highly hazardous radionuclides from the environment. In order to predict the long-term performance of a repository for different evolution scenarios, the potentially relevant specific (geo)chemical systems are analyzed. This requires a detailed understanding of solubility, speciation and thermodynamics for all relevant components including radionuclides, and the availability of reliable thermodynamic data and databases as fundamental input for integral geochemical model calculations and hence PA. Radionuclide solubility and speciation strongly depend on chemical conditions (pH, E{sub h}, matrix electrolyte system and ionic strength) with additional factors like the presence of complexing ligands or temperature further impacting solution chemistry. As the fundamental chemical key processes are known and convincingly described by general laws of nature (→ solution thermodynamics), the long-term behavior of a repository system can be analyzed over geological timescales using geochemical tools. A key application of fundamental aquatic chemistry in the Safety Case is the determination of solubility limits (radionuclide source terms). Based upon fundamental chemical information (on solid phases, complexation reactions, activity coefficients, etc.), the maximum amount of radionuclides potentially dissolved in a given volume of solution and transported away from the repository, are quantified. A detailed understanding of radionuclide chemistry is also crucial for neighboring fields. For example, advanced mechanistic understanding and modeling of sorption processes at the solid liquid interphase, waste dissolution processes, secondary phase and

Rational extended thermodynamics

CERN Document Server

Müller, Ingo

1998-01-01

Ordinary thermodynamics provides reliable results when the thermodynamic fields are smooth, in the sense that there are no steep gradients and no rapid changes. In fluids and gases this is the domain of the equations of Navier-Stokes and Fourier. Extended thermodynamics becomes relevant for rapidly varying and strongly inhomogeneous processes. Thus the propagation of high­ frequency waves, and the shape of shock waves, and the regression of small-scale fluctuation are governed by extended thermodynamics. The field equations of ordinary thermodynamics are parabolic while extended thermodynamics is governed by hyperbolic systems. The main ingredients of extended thermodynamics are • field equations of balance type, • constitutive quantities depending on the present local state and • entropy as a concave function of the state variables. This set of assumptions leads to first order quasi-linear symmetric hyperbolic systems of field equations; it guarantees the well-posedness of initial value problems and f...

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.

Energy field of thermodynamic syste'ms

International Nuclear Information System (INIS)

Volchenkova, R.A.

1984-01-01

To reveal the qualitative and quantitative rules, regulating the properties of macro- and microsystems consideration is being given to the dependence of system enthalpy on environmental conditions. It was concluded that the dependence of material system enthalpy on temperature represents the energy field, containing the energy boundaries of phase states, described by exponential functions, in which the elements are arranged monotonically in the sequence of change of interatomic bonds, correlated with their physicomechanical properties; energy boundaries of phase states at that emanate from a single point, which is a reference a single point, which a reference one for the whole material system and determining its energy state in initial position. The presented energy field of thermodynamic systems enables to consider the change of their physicomechanical properties and energy state in dynamic process, depending on environmental parameters. Energy characteristics of single-component systems (W, Re, Hf, Nb, Mo etc) are given

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

International Nuclear Information System (INIS)

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

2015-01-01

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

Biofuel Database

Science.gov (United States)

Biofuel Database (Web, free access)   This database brings together structural, biological, and thermodynamic data for enzymes that are either in current use or are being considered for use in the production of biofuels.

OECD/NEA thermochemical database

Energy Technology Data Exchange (ETDEWEB)

Byeon, Kee Hoh; Song, Dae Yong; Shin, Hyun Kyoo; Park, Seong Won; Ro, Seung Gy

1998-03-01

This state of the art report is to introduce the contents of the Chemical Data-Service, OECD/NEA, and the results of survey by OECD/NEA for the thermodynamic and kinetic database currently in use. It is also to summarize the results of Thermochemical Database Projects of OECD/NEA. This report will be a guide book for the researchers easily to get the validate thermodynamic and kinetic data of all substances from the available OECD/NEA database. (author). 75 refs.

Thermodynamics of charged rotating dilaton black branes with power-law Maxwell field

International Nuclear Information System (INIS)

Zangeneh, M.K.; Sheykhi, A.; Dehghani, M.H.

2015-01-01

In this paper, we construct a new class of charged rotating dilaton black brane solutions, with a complete set of rotation parameters, which is coupled to a nonlinear Maxwell field. The Lagrangian of the matter field has the form of the power-law Maxwell field. We study the causal structure of the spacetime and its physical properties in ample details. We also compute thermodynamic and conserved quantities of the spacetime, such as the temperature, entropy, mass, charge, and angular momentum. We find a Smarr-formula for the mass and verify the validity of the first law of thermodynamics on the black brane horizon. Finally, we investigate the thermal stability of solutions in both the canonical and the grand-canonical ensembles and disclose the effects of dilaton field and nonlinearity of the Maxwell field on the thermal stability of the solutions. We find that, for α ≤ 1, charged rotating black brane solutions are thermally stable independent of the values of the other parameters. For α > 1, the solutions can encounter an unstable phase depending on the metric parameters. (orig.)

eQuilibrator--the biochemical thermodynamics calculator.

Science.gov (United States)

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

2012-01-01

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

eQuilibrator—the biochemical thermodynamics calculator

Science.gov (United States)

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

2012-01-01

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

Thermodynamic Database for the Terrestrial and Planetary Mantle Studies: Where we stand, and some future directions involving experimental studies, numerical protocol for EoS and atomistic calculations (Invited)

Science.gov (United States)

Ganguly, J.; Tirone, M.; Sorcar, N.

2013-12-01

Reliable thermodynamic databases for rock forming minerals are essential for petrological and geodynamic studies. While the available databases (1-3) represent laudable efforts, none seems to be completely satisfactory. We show inter-comparison of phase diagrams computed from different databases and also their comparisons with experimental phase diagrams in complex systems. The results show good agreement and also significant disagreements in some P-T-X regimes; resolution of these disagreements via new experimental and thermodynamic data is needed to sort out the problems and make further progress. Two of the main challenges in the development of databases (4) seem to be (a) appropriate formulation of an EoS for solids that is suitable for studies of Earth and planetary interiors and (b) relatively simple formulations of thermodynamic mixing properties of mantle minerals that perform well within the compositional space of interest. While work on EoS formulation continues, we present a semi-empirical numerical approach that creates a consistent set of material properties (α, K, Cp, Cv) up to very high P-T conditions by satisfying certain physical constraints. Adequate experimental data are not available to constrain the mixing properties of several minerals that would be valid over the compositional range of interest in the natural environments. We have, thus, pursued an alternative approach on the basis of physical and crystal-chemical data. It is found that combination of elastic mixing energy, incorporating the effect of multi-atom interactions (5, 6), and crystal-field (CF) energy of mixing provide enthalpy of mixing in binary solid solutions that are in good agreement with experimental and calorimetric data. The CF-splitting vs. composition in a solid solution involving transition metal ion may be approximated by a semi-empirical relation using mean metal-oxygen bond-distance when such data are not available from spectroscopic studies. We also discuss the

Improvement of the European thermodynamic database NUCLEA

Czech Academy of Sciences Publication Activity Database

Bakardjieva, Snejana; Barrachin, M.; Bechta, S.; Bottomley, D.; Brissoneau, L.; Cheynet, B.; Fischer, E.; Journeau, C.; Kiselová, M.; Mezentseva, L.; Piluso, P.; Wiss, T.

2010-01-01

Roč. 52, č. 1 (2010), s. 84-96 ISSN 0149-1970 Institutional research plan: CEZ:AV0Z40320502 Keywords : corium * Severe Accidents * thermodynamic databese Subject RIV: CA - Inorganic Chemistry Impact factor: 1.085, year: 2010

Influence of thermodynamic mechanism of inter- facial adsorption on purifying air-conditioning engineering under intensification of electric field

Directory of Open Access Journals (Sweden)

Chen Yun-Yu

2016-12-01

Full Text Available As a kind of mass transfer process as well as the basis of separating and purifying mixtures, interfacial adsorption has been widely applied to fields like chemical industry, medical industry and purification engineering in recent years. Influencing factors of interfacial adsorption, in addition to the traditional temperature, intensity of pressure, amount of substance and concentration, also include external fields, such as magnetic field, electric field and electromagnetic field, etc. Starting from the point of thermodynamics and taking the Gibbs adsorption as the model, the combination of energy axiom and the first law of thermodynamics was applied to boundary phase, and thus the theoretical expression for the volume of interface absorption under electric field as well as the mathematical relationship between surface tension and electric field intensity was obtained. In addition, according to the obtained theoretical expression, the volume of interface absorption of ethanol solution under different electric field intensities and concentrations was calculated. Moreover, the mechanism of interfacial adsorption was described from the perspective of thermodynamics and the influence of electric field on interfacial adsorption was explained reasonably, aiming to further discuss the influence of thermodynamic mechanism of interfacial adsorption on purifying air-conditioning engineering under intensification of electric field.

Thermodynamic optimization of individual steel database by means of systematic DSC measurements according the CALPHAD approach

International Nuclear Information System (INIS)

Presoly, P; Bernhard, C; Six, J

2016-01-01

Reliable thermodynamic data are essential information required for the design of new steel types and are a prerequisite to effective process optimization and simulation. Moreover, it is important to know the exact temperatures at which the high-temperature phase transformations (T Liquid , T Solid , T Perit , T γ→δ ) occur in order to describe the solidification sequence and to describe further processing parameters. By utilizing DTA/DSC measurements, our earlier experimental studies of selected commercial DP, TRIP and high-Mn TWIP steels, have indicated that currently commercially available databases can often not be utilised to reliably describe the behaviour and microstructural development in such complex alloy systems. Because of these ostensible deficiencies, an experimental study was undertaken in an attempt to determine the pertaining thermodynamic data to analyse the behaviour of the important five- component Fe-C-Si-Mn-Al alloy system. High purity model alloys with systematic alloy variations were prepared and utilized in order to determine the influence of individual alloying elements in this complex, but industrially important alloy system. The present study provides new validated experimental thermodynamic data and analysis of the five-component Fe-C-Si- Mn-Al system, which will allow the construction of new phase diagrams, prediction of solidification sequences and the assessment of micro-segregation. (paper)

Thermodynamic optimization of individual steel database by means of systematic DSC measurements according the CALPHAD approach

Science.gov (United States)

Presoly, P.; Six, J.; Bernhard, C.

2016-03-01

Reliable thermodynamic data are essential information required for the design of new steel types and are a prerequisite to effective process optimization and simulation. Moreover, it is important to know the exact temperatures at which the high-temperature phase transformations (TLiquid, TSolid, TPerit, Tγ→δ) occur in order to describe the solidification sequence and to describe further processing parameters. By utilizing DTA/DSC measurements, our earlier experimental studies of selected commercial DP, TRIP and high-Mn TWIP steels, have indicated that currently commercially available databases can often not be utilised to reliably describe the behaviour and microstructural development in such complex alloy systems. Because of these ostensible deficiencies, an experimental study was undertaken in an attempt to determine the pertaining thermodynamic data to analyse the behaviour of the important five- component Fe-C-Si-Mn-Al alloy system. High purity model alloys with systematic alloy variations were prepared and utilized in order to determine the influence of individual alloying elements in this complex, but industrially important alloy system. The present study provides new validated experimental thermodynamic data and analysis of the five-component Fe-C-Si- Mn-Al system, which will allow the construction of new phase diagrams, prediction of solidification sequences and the assessment of micro-segregation.

Thermodynamic fluctuations of electromagnetic field in slightly absorbing media

Directory of Open Access Journals (Sweden)

B.A.Veklenko

2004-01-01

Full Text Available A theory of thermodynamic fluctuations of electromagnetic field in slightly absorbing media is developed using the quantum electrodynamics - method of $Gamma$-operators - without phenomenology. The hypothesis offered by Yury L. Klimontovich is under consideration. The necessity of correct consideration of photon-photon correlation functions is shown. The results are compared with the ones obtained with the help of standard theory based upon fluctuation-dissipation theorem (FDT. The latter results are shown to have no field of application at least for the case of thermally excited media of the atoms described with two-level model.

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

Thermodynamic potential with condensate fields in an SU(2) model of QCD

International Nuclear Information System (INIS)

Ebert, D.

1996-06-01

We calculate the thermodynamic potential of the quark-gluon plasma in an SU(2) model of QCD, taking into account the gluon condensate configuration with a constant A 4 -potential and a uniform chromomagnetic field H. Within this scheme the interplay of condensate fields, as well as the role of quarks in the possible dynamical stabilization of the system is investigated. (orig.)

Effective-field treatment of an anisotropic Ising ferromagnet: thermodynamical properties

International Nuclear Information System (INIS)

Sarmento, E.F.; Honmura, R.; Tsallis, C.

1982-01-01

The anisotropic square lattice spin -1/2 Ising ferromagnet is discussed. Through this system it is illustrated how all relevant thermodynamical quantities (phase diagram, magnetization, short range order parameter, specific heat and susceptibility) can be approximatively calculated within an effective-field unified procedure (which substantially improves the Mean Field Approximation). Two slightly different approximations for the susceptibility (whose exact computation is still lacking) are presented. The (square lattice) - (linear chain) crossover is exhibited. The present (mathematically simple) procedures could be useful in the study of complex Ising problems. (Author) [pt

Thermodynamic interpretation of the field equation of BTZ charged black hole near the horizon

International Nuclear Information System (INIS)

Larranaga, A.

2008-01-01

As is already known, a spacetime horizon acts like a boundary of a thermal system and we can associate with it notions such as temperature and entropy. Following the work of M. Akbar, in this paper we will show how it is possible to interpret the field equation of a charged BTZ black hole near the horizon as a thermodynamic identity dE=TdS+P r dA+ΦdQ$, where Φ is the electric potential and $Q$ is the electric charge of a BTZ black hole. These results indicate that the field equations for the charged BTZ black hole possess intrinsic thermodynamic properties near the horizon.

Thermodynamic properties for applications in chemical industry via classical force fields.

Science.gov (United States)

Guevara-Carrion, Gabriela; Hasse, Hans; Vrabec, Jadran

2012-01-01

Thermodynamic properties of fluids are of key importance for the chemical industry. Presently, the fluid property models used in process design and optimization are mostly equations of state or G (E) models, which are parameterized using experimental data. Molecular modeling and simulation based on classical force fields is a promising alternative route, which in many cases reasonably complements the well established methods. This chapter gives an introduction to the state-of-the-art in this field regarding molecular models, simulation methods, and tools. Attention is given to the way modeling and simulation on the scale of molecular force fields interact with other scales, which is mainly by parameter inheritance. Parameters for molecular force fields are determined both bottom-up from quantum chemistry and top-down from experimental data. Commonly used functional forms for describing the intra- and intermolecular interactions are presented. Several approaches for ab initio to empirical force field parameterization are discussed. Some transferable force field families, which are frequently used in chemical engineering applications, are described. Furthermore, some examples of force fields that were parameterized for specific molecules are given. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Two case studies are presented. First, using liquid ammonia as an example, the capabilities of semi-empirical force fields, parameterized on the basis of quantum chemical information and experimental data, are discussed with respect to thermodynamic properties that are relevant for the chemical industry. Second, the ability of molecular simulation methods to describe accurately vapor-liquid equilibrium properties of binary mixtures containing CO(2) is shown.

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.

Retrodictive determinism. [covariant and transformational behavior of tensor fields in hydrodynamics and thermodynamics

Science.gov (United States)

Kiehn, R. M.

1976-01-01

With respect to irreversible, non-homeomorphic maps, contravariant and covariant tensor fields have distinctly natural covariance and transformational behavior. For thermodynamic processes which are non-adiabatic, the fact that the process cannot be represented by a homeomorphic map emphasizes the logical arrow of time, an idea which encompasses a principle of retrodictive determinism for covariant tensor fields.

Nonequilibrium Thermodynamic Treatment of a Warm Plasma in Strong Magnetic and Electric Fields

International Nuclear Information System (INIS)

Abourabia, A.M.; Shahein, R.A.

2008-01-01

In the framework of the irreversible thermodynamics we study a rarefied and collisional warm electron plasma under the effects of external strong magnetic and electric fields which generate small wave amplitudes. We adopt the linear theory and normal mode solution in the MHD model to calculate the perturbations in pressure, mass density, components of velocity, electric and magnetic fields. By applying the second law of thermodynamics it is concluded that the change in the internal energy of the plasma particles predicts whether they gain from or lose energy to the generated waves .The obtained results agree with the physical ground bounded by the positive nature of the entropy production. The predictions have been carried out within the range of the frequency of the generated waves and the distance from the Debye sphere

Dynamic and statistical thermodynamic properties of electrons in a thin quantum well in a parallel magnetic field

International Nuclear Information System (INIS)

Horing, Norman J Morgenstern; Glasser, M Lawrence; Dong Bing

2006-01-01

We carry out a theoretical analysis of quantum well electron dynamics in a parallel magnetic field of arbitrary strength, for a narrow quantum well. An explicit analytical closed-form solution is obtained for the retarded Green's function for Landau-quantized electrons in skipping states of motion between the narrow well walls, effectively involving in-plane translational motion, and hybridized with the zero-field lowest subband energy eigenstate. The dispersion relation for electron eigenstates is examined, and we find a plethora of such discrete Landau-quantized modes coupled to the subband state. In the weak field limit, we determine low magnetic field corrections to the lowest subband state energy associated with close-packing (phase averaging) of the Landau levels in the skipping states. At higher fields the discrete energy levels of the well lie between adjacent Landau levels, but they are not equally spaced, albeit undamped. Furthermore, we also examine the associated thermodynamic Green's function for Landau-quantized electrons in a thin quantum well in a parallel magnetic field and construct the (grand) thermodynamic potential (logarithm of the grand partition function) determining the statistical thermodynamics of the system

Thermodynamics I essentials

CERN Document Server

REA, The Editors of

2012-01-01

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

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.

Mean-field potential approach for thermodynamic properties of lanthanide: Europium as a prototype

Science.gov (United States)

Kumar, Priyank; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

2018-03-01

In the present paper, a simple conjunction scheme [mean-field potential (MFP) + local pseudopotential] is used to study the thermodynamic properties of divalent lanthanide europium (Eu) at extreme environment. Present study has been carried out due to the fact that divalent nature of Eu arises because of stable half-filled 4f-shell at ambient condition, which has great influence on the thermodynamic properties at extreme environment. Due to such electronic structure, it is different from remaining lanthanides having incomplete 4f-shell. The presently computed results of thermodynamic properties of Eu are in good agreement with the experimental results. Looking to such success, it seems that the concept of MFP approach is successful to account contribution due to nuclear motion to the total Helmholtz free energy at finite temperatures and pressure-induced inter-band transfer of electrons for condensed state of matter. The local pseudopotential is used to evaluate cold energy and hence MFP accounts the s-p-d-f hybridization properly. Looking to the reliability and transferability along with its computational and conceptual simplicity, we would like to extend the present scheme for the study of thermodynamic properties of remaining lanthanides and actinides at extreme environment.

Modelling reactive material transport in the near field of a repository for radioactive waste. Coupling the EMOS near field modules CLAYPOS and LOPOS with thermodynamic equilibrium calculations

International Nuclear Information System (INIS)

Moog, H.C.; Keesmann, S.M.

2007-02-01

This paper reports on the project ''Coupling transport models with thermodynamic equilibrium calculations'' - short title EQLINK, promotion code number 02 E 9723 - in the which the scope for coupling thermodynamic equilibrium model calculations with EMOS was expanded and improved. The first step was to inquire into the current state of research on radiolytic processes. It transpired that there is currently no conclusive description of radiolytic processes. The existing descriptions are too complex and too narrowly geared to specific scenarios to allow a general view on radiolytic processes, which would be a prerequisite for creating suitable long-term geochemical safety analysis modules. It appears that the approximation calculations implemented in EMOS tend to overestimate rather than underestimate radiolytic gas formation. The thermodynamic database which is used at GRS (Society for Plant and Reactor Safety) as a basis for coupled transport calculations has been updated. For this purpose the radionuclide database of the Institut fuer Nukleare Entsorgung (INE = Institute for Nuclear Disposal) was converted to an in-house format which permits creating parameter files for specific requirements. The data of the INE comprise thermodynamic parameters such as equilibrium constants, Gibbs free enthalpies of formation, enthalpies and entropies of formation and Pitzer parameters, which are required for model calculations on high-saline solutions. The database for low-saline solutions which had been developed by PSI/NAGRA for calculations with CLAYPOS was also adopted. Both parameter sets were subjected to test calculations to detect any errors that might have occurred during the data transfer. It is thus now possible to perform coupled transport calculations with the EMOS modules LOPOS and CLAYPOS according to the state of the art of geochemical research. The EQLINK interface which had been developed in an earlier project, titled ''Development of a model for describing the

Magnetic field effects of tow-leg Heisenberg antiferromagnetic ladders: Thermodynamic properties

International Nuclear Information System (INIS)

Wang Xiaoqun; Yu Lu

2000-05-01

Using the recently developed transfer-matrix renormalization group method, we have studied the thermodynamic properties of two-leg antiferromagnetic ladders in the magnetic field. Based on different behavior of magnetization, we found disordered spin liquid, Luttinger liquid, spin-polarized phases and a classical regime depending on magnetic field and temperature. Our calculations in Luttinger liquid regime suggest that both the divergence of the NMR relaxation rate and the anomalous specific heat behavior observed on Cu 2 (C 5 H 12 N 2 ) 2 Cl 4 are due to quasi-one-dimensional effect rather than three-dimensional ordering. (author)

On the Future of Thermochemical Databases, the Development of Solution Models and the Practical Use of Computational Thermodynamics in Volcanology, Geochemistry and Petrology: Can Innovations of Modern Data Science Democratize an Oligarchy?

Science.gov (United States)

Ghiorso, M. S.

2014-12-01

Computational thermodynamics (CT) has now become an essential tool of petrologic and geochemical research. CT is the basis for the construction of phase diagrams, the application of geothermometers and geobarometers, the equilibrium speciation of solutions, the construction of pseudosections, calculations of mass transfer between minerals, melts and fluids, and, it provides a means of estimating materials properties for the evaluation of constitutive relations in fluid dynamical simulations. The practical application of CT to Earth science problems requires data. Data on the thermochemical properties and the equation of state of relevant materials, and data on the relative stability and partitioning of chemical elements between phases as a function of temperature and pressure. These data must be evaluated and synthesized into a self consistent collection of theoretical models and model parameters that is colloquially known as a thermodynamic database. Quantitative outcomes derived from CT reply on the existence, maintenance and integrity of thermodynamic databases. Unfortunately, the community is reliant on too few such databases, developed by a small number of research groups, and mostly under circumstances where refinement and updates to the database lag behind or are unresponsive to need. Given the increasing level of reliance on CT calculations, what is required is a paradigm shift in the way thermodynamic databases are developed, maintained and disseminated. They must become community resources, with flexible and assessable software interfaces that permit easy modification, while at the same time maintaining theoretical integrity and fidelity to the underlying experimental observations. Advances in computational and data science give us the tools and resources to address this problem, allowing CT results to be obtained at the speed of thought, and permitting geochemical and petrological intuition to play a key role in model development and calibration.

Thermodynamic properties of cryogenic fluids

CERN Document Server

Leachman, Jacob; Lemmon, Eric; Penoncello, Steven

2017-01-01

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

MMA-EoS: A Computational Framework for Mineralogical Thermodynamics

Science.gov (United States)

Chust, T. C.; Steinle-Neumann, G.; Dolejš, D.; Schuberth, B. S. A.; Bunge, H.-P.

2017-12-01

We present a newly developed software framework, MMA-EoS, that evaluates phase equilibria and thermodynamic properties of multicomponent systems by Gibbs energy minimization, with application to mantle petrology. The code is versatile in terms of the equation-of-state and mixing properties and allows for the computation of properties of single phases, solution phases, and multiphase aggregates. Currently, the open program distribution contains equation-of-state formulations widely used, that is, Caloric-Murnaghan, Caloric-Modified-Tait, and Birch-Murnaghan-Mie-Grüneisen-Debye models, with published databases included. Through its modular design and easily scripted database, MMA-EoS can readily be extended with new formulations of equations-of-state and changes or extensions to thermodynamic data sets. We demonstrate the application of the program by reproducing and comparing physical properties of mantle phases and assemblages with previously published work and experimental data, successively increasing complexity, up to computing phase equilibria of six-component compositions. Chemically complex systems allow us to trace the budget of minor chemical components in order to explore whether they lead to the formation of new phases or extend stability fields of existing ones. Self-consistently computed thermophysical properties for a homogeneous mantle and a mechanical mixture of slab lithologies show no discernible differences that require a heterogeneous mantle structure as has been suggested previously. Such examples illustrate how thermodynamics of mantle mineralogy can advance the study of Earth's interior.

Uncertainty in geochemical modelling of CO2 and calcite dissolution in NaCl solutions due to different modelling codes and thermodynamic databases

International Nuclear Information System (INIS)

Haase, Christoph; Dethlefsen, Frank; Ebert, Markus; Dahmke, Andreas

2013-01-01

Highlights: • CO 2 and calcite dissolution is calculated. • The codes PHREEQC, Geochemist’s Workbench, EQ3/6, and FactSage are used. • Comparison with Duan and Li (2008) shows lowest deviation using phreeqc.dat and wateq4f.dat. • Using Pitzer databases does not improve accurate calculations. • Uncertainty in dissolved CO 2 is largest using the geochemical models. - Abstract: A prognosis of the geochemical effects of CO 2 storage induced by the injection of CO 2 into geologic reservoirs or by CO 2 leakage into the overlaying formations can be performed by numerical modelling (non-invasive) and field experiments. Until now the research has been focused on the geochemical processes of the CO 2 reacting with the minerals of the storage formation, which mostly consists of quartzitic sandstones. Regarding the safety assessment the reactions between the CO 2 and the overlaying formations in the case of a CO 2 leakage are of equal importance as the reactions in the storage formation. In particular, limestone formations can react very sensitively to CO 2 intrusion. The thermodynamic parameters necessary to model these reactions are not determined explicitly through experiments at the total range of temperature and pressure conditions and are thus extrapolated by the simulation code. The differences in the calculated results lead to different calcite and CO 2 solubilities and can influence the safety issues. This uncertainty study is performed by comparing the computed results, applying the geochemical modelling software codes The Geochemist’s Workbench, EQ3/6, PHREEQC and FactSage/ChemApp and their thermodynamic databases. The input parameters (1) total concentration of the solution, (2) temperature and (3) fugacity are varied within typical values for CO 2 reservoirs, overlaying formations and close-to-surface aquifers. The most sensitive input parameter in the system H 2 O–CO 2 –NaCl–CaCO 3 for the calculated range of dissolved calcite and CO 2 is the

Thermodynamic modeling of the Co-Fe-O system

DEFF Research Database (Denmark)

Zhang, Weiwei; Chen, Ming

2013-01-01

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

General thermodynamics

CERN Document Server

Olander, Donald

2007-01-01

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

Quantum field theory in curved spacetime and black hole thermodynamics

CERN Document Server

Wald, Robert M

1994-01-01

In this book, Robert Wald provides a coherent, pedagogical introduction to the formulation of quantum field theory in curved spacetime. He begins with a treatment of the ordinary one-dimensional quantum harmonic oscillator, progresses through the construction of quantum field theory in flat spacetime to possible constructions of quantum field theory in curved spacetime, and, ultimately, to an algebraic formulation of the theory. In his presentation, Wald disentangles essential features of the theory from inessential ones (such as a particle interpretation) and clarifies relationships between various approaches to the formulation of the theory. He also provides a comprehensive, up-to-date account of the Unruh effect, the Hawking effect, and some of its ramifications. In particular, the subject of black hole thermodynamics, which remains an active area of research, is treated in depth. This book will be accessible to students and researchers who have had introductory courses in general relativity and quantum f...

Investigation in magnesium-aluminum-calcium-strontium system by computational thermodynamics approach coupled with first-principles energetics and experiments

Science.gov (United States)

Ozturk, Koray

The thermodynamic database for the Mg-Al-Ca-Sr quaternary system was constructed by combining the thermodynamic descriptions of the constituent binary systems. There are six binaries in the quaternary system: Al-Ca, Al-Mg, Al-Sr, Ca-Sr, Ca-Mg and Mg-Sr. Only two of them had been absent from the databases: Al-Ca and Ca-Sr. Therefore, they were investigated in detail to develop their thermodynamic descriptions. They were evaluated using Thermo-Calc, the software developed at The Royal Institute of Technology, Sweden. It is based on the CALPHAD approach. The modeling in CALPHAD approach relies on the Gibbs energy of individual phases. Therefore, the Gibbs energy functions for each phase in the binaries were defined in the binary databases. The Ca-Sr system was modeled by using random solution model. In modeling of the Al-Ca system, both random solution and associate models were applied to liquid phase. It was also demonstrated for the Al-Ca that the first-principles calculations provide reliable enthalpies of formation for stoichiometric compounds. The constructed quaternary database were used to calculate the liquidus projections of the ternary Mg-Al-Ca, Mg-Al-Sr, Mg-Ca-Sr and Al-Ca-Sr systems. Their primary crystallization fields and invariant reaction points were determined. Two Mg-based Mg-Al-Ca alloys were studied experimentally. The equilibrium phases in the alloys were determined after heat treatment. The present experimental results as well as the literature data were compared with the present thermodynamic calculations. The database was also utilized to understand the microstructures and phase relationships of the two quaternary alloys. Scheil simulations and equilibrium calculations were performed for the solidification process and compared with experimental observations.

Thermodynamics II essentials

CERN Document Server

REA, The Editors of

2013-01-01

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

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.

Benchmarking the CEMDATA07 database to model chemical degradation of concrete using GEMS and PHREEQC

International Nuclear Information System (INIS)

Jacques, Diederik; Wang, Lian; Martens, Evelien; Mallants, Dirk

2012-01-01

Thermodynamic equilibrium modelling of degradation of cement and concrete systems by chemically detrimental reactions as carbonation, sulphate attack and decalcification or leaching processes requires a consistent thermodynamic database with the relevant aqueous species, cement minerals and hydrates. The recent and consistent database CEMDATA07 is used as the basis in the studies of the Belgian near-surface disposal concept being developed by ONDRAF/NIRAS. The database is consistent with the thermodynamic data in the Nagra/PSI-Thermodynamic Database. When used with the GEMS thermodynamic code, thermodynamic modelling can be performed at temperatures different from the standard temperature of 25 C. GEMS calculates thermodynamic equilibrium by minimizing the Gibbs free energy of the system. Alternatively, thermodynamic equilibrium can also be calculated by solving a nonlinear system of mass balance equations and mass action equations, as is done in PHREEQC. A PHREEQC-database for the cement systems at temperatures different from 25 C is derived from the thermodynamic parameters and models from GEMS. A number of benchmark simulations using PHREEQC and GEM-Selektor were done to verify the implementation of the CEMDATA07 database in PHREEQC-databases. Simulations address a series of reactions that are relevant to the assessment of long-term cement and concrete durability. Verification calculations were performed for different systems with increasing complexity: CaO-SiO 2 -CO 2 , CaO-Al 2 O 3 -SO 3 -CO 2 , and CaO-SiO 2 -Al 2 O 3 -Fe 2 O 3 -MgO-SO 3 -CO 2 . Three types of chemical degradation processes were simulated: (1) carbonation by adding CO 2 to the bulk composition, (2) sulphate attack by adding SO 3 to the bulk composition, and (3) decalcification/leaching by putting the cement solid phase sequentially in contact with pure water. An excellent agreement between the simulations with GEMS and PHREEQC was obtained

Speeds of Propagation in Classical and Relativistic Extended Thermodynamics

Directory of Open Access Journals (Sweden)

Müller Ingo

1999-01-01

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

Thermodynamic behaviour of ruthenium at high temperatures

International Nuclear Information System (INIS)

Garisto, F.

1988-01-01

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

Non-equilibrium thermodynamics

CERN Document Server

De Groot, Sybren Ruurds

1984-01-01

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

The NEA thermochemical database project. 30 years of accomplishments

International Nuclear Information System (INIS)

Ragoussi, Maria-Eleni; Brassinnes, Stephane

2015-01-01

The NEA Thermochemical Database (TDB) Project (www.oecd-nea.org/dbtdb/) provides a database of chemical thermodynamic values treating the most significant elements related to nuclear waste management. The work carried out since the initiation of TDB in 1984 has resulted in the publication of thirteen major reviews and a large set of selected values that have become an international reference in the field, as they are characterized for their accuracy, consistency and high quality. Herein, we describe the basis, scientific principles and organization of the TDB project, together with its evolution from its inception to the present organization as a joint undertaking under Article 5(b) of the Statute of the OECD Nuclear Energy Agency (NEA).

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

Science.gov (United States)

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

2014-01-01

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

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

Science.gov (United States)

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

2018-05-01

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

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

International Nuclear Information System (INIS)

Sewell, G.L.

1986-01-01

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

Thermodynamics for the practicing engineer

CERN Document Server

Theodore, Louis; Vanvliet, Timothy

2009-01-01

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

High-temperature experimental and thermodynamic modelling research on the pyrometallurgical processing of copper

Science.gov (United States)

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.

The VLab repository of thermodynamics and thermoelastic properties of minerals

Science.gov (United States)

Da Silveira, P. R.; Sarkar, K.; Wentzcovitch, R. M.; Shukla, G.; Lindemann, W.; Wu, Z.

2015-12-01

Thermodynamics and thermoelastic properties of minerals at planetary interior conditions are essential as input for geodynamics simulations and for interpretation of seismic tomography models. Precise experimental determination of these properties at such extreme conditions is very challenging. Therefore, ab initio calculations play an essential role in this context, but at the cost of great computational effort and memory use. Setting up a widely accessible and versatile mineral physics database can relax unnecessary repetition of such computationally intensive calculations. Access to such data facilitates transactional interaction across fields and can advance more quickly insights about deep Earth processes. Hosted by the Minnesota Supercomputing Institute, the Virtual Laboratory for Earth and Planetary Materials (VLab) was designed to develop and promote the theory of planetary materials using distributed, high-throughput quantum calculations. VLab hosts an interactive database of thermodynamics and thermoelastic properties or minerals computed by ab initio. Such properties can be obtained according to user's preference. The database is accompanied by interactive visualization tools, allowing users to repeat and build upon previously published results. Using VLab2015, we have evaluated thermoelastic properties, such as elastic coefficients (Cij), Voigt, Reuss, and Voigt-Reuss-Hill aggregate averages for bulk (K) and shear modulus (G), shear wave velocity (VS), longitudinal wave velocity (Vp), and bulk sound velocity (V0) for several important minerals. Developed web services are general and can be used for crystals of any symmetry. Results can be tabulated, plotted, or downloaded from the VLab website according to user's preference.

Comparison of Ablation Predictions for Carbonaceous Materials Using CEA and JANAF-Based Species Thermodynamics

Science.gov (United States)

Milos, Frank S.

2011-01-01

In most previous work at NASA Ames Research Center, ablation predictions for carbonaceous materials were obtained using a species thermodynamics database developed by Aerotherm Corporation. This database is derived mostly from the JANAF thermochemical tables. However, the CEA thermodynamics database, also used by NASA, is considered more up to date. In this work, the FIAT code was modified to use CEA-based curve fits for species thermodynamics, then analyses using both the JANAF and CEA thermodynamics were performed for carbon and carbon phenolic materials over a range of test conditions. The ablation predictions are comparable at lower heat fluxes where the dominant mechanism is carbon oxidation. However, the predictions begin to diverge in the sublimation regime, with the CEA model predicting lower recession. The disagreement is more significant for carbon phenolic than for carbon, and this difference is attributed to hydrocarbon species that may contribute to the ablation rate.

Black Holes and Thermodynamics

OpenAIRE

Wald, Robert M.

1997-01-01

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

ZZ HATCHES-18, Database for radiochemical modelling

International Nuclear Information System (INIS)

Heath, T.G.

2008-01-01

1 - Description of program or function: HATCHES is a referenced, quality assured, thermodynamic database, developed by Serco Assurance for Nirex. Although originally compiled for use in radiochemical modelling work, HATCHES also includes data suitable for many other applications e.g. toxic waste disposal, effluent treatment and chemical processing. It is used in conjunction with chemical and geochemical computer programs, to simulate a wide variety of reactions in aqueous environments. The database includes thermodynamic data (the log formation constant and the enthalpy of formation for the chemical species) for the actinides, fission products and decay products. The datasets for Ni, Tc, U, Np, Pu and Am are based on the NEA reviews of the chemical thermodynamics of these elements. The data sets for these elements with oxalate, citrate and EDTA are based on the NEA-selected values. For iso-saccharinic acid, additional data (non-selected values) have been included from the NEA review as well as data derived from other sources. HATCHES also includes data for many toxic metals and for elements commonly found in groundwaters or geological materials. HARPHRQ operates by reference to the PHREEQE master species list. Thus the thermodynamic information supplied is: a) the log equilibrium constant for the formation reaction of the requested species from the PHREEQE master species for the corresponding elements; b) the enthalpy of reaction for the formation reaction of the requested species from the PHREEQE master species for the corresponding elements. This version of HATCHES has been updated since the previous release to provide consistency with the selected data from two recent publications in the OECD Nuclear Energy Agency series on chemical thermodynamics: Chemical Thermodynamics Series Volume 7 (2005): Chemical Thermodynamics of Selenium by Aeke Olin (Chairman), Bengt Nolaeng, Lars-Olof Oehman, Evgeniy Osadchii and Erik Rosen and Chemical Thermodynamics Series Volume 8

Thermodynamics of de Sitter black holes with a conformally coupled scalar field

International Nuclear Information System (INIS)

Barlow, Anne-Marie; Doherty, Daniel; Winstanley, Elizabeth

2005-01-01

We study the thermodynamics of de Sitter black holes with a conformally coupled scalar field. The geometry is that of the lukewarm Reissner-Nordstroem-de Sitter black holes, with the event and cosmological horizons at the same temperature. This means that the region between the event and cosmological horizons can form a regular Euclidean instanton. The entropy is modified by the nonminimal coupling of the scalar field to the geometry, but can still be derived from the Euclidean action, provided suitable modifications are made to deal with the electrically charged case. We use the first law as derived from the isolated horizons formalism to compute the local horizon energies for the event and cosmological horizons

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.

Thermochemistry in BWR. An overview of applications of program codes and databases

International Nuclear Information System (INIS)

Hermansson, H-P.; Becker, R.

2010-01-01

The Swedish work on thermodynamics of metal-water systems relevant to BWR conditions has been ongoing since the 70ies, and at present time a compilation and adaptation of codes and thermodynamic databases are in progress. In the previous work, basic thermodynamic data were compiled for parts of the system Fe-Cr-Ni-Co-Zn-S-H 2 O at 25-300 °C. Since some thermodynamic information necessary for temperature extrapolations of data up to 300 °C was not published in the earlier works, these data have now been partially recalculated. This applies especially to the parameters of the HKF-model, which are used to extrapolate the thermodynamic data for ionic and neutral aqua species from 25 °C to BWR temperatures. Using the completed data, e.g. the change in standard Gibbs energy (ΔG 0 ) and the equilibrium constant (log K) can be calculated for further applications at BWR/LWR conditions. In addition a computer program is currently being developed at Studsvik for the calculation of equilibrium conductivity in high temperature water. The program is intended for PWR applications, but can also be applied to BWR environment. Data as described above will be added to the database of this program. It will be relatively easy to further develop the program e.g. to calculate Pourbaix diagrams, and these graphs could then be calculated at any temperature. This means that there will be no limitation to the temperatures and total concentrations (usually 10 -6 to 10 -8 mol/kg) as reported in earlier work. It is also easy to add a function generating ΔG 0 and log K values at selected temperatures. One of the fundamentals for this work was also to overview and collect publicly available thermodynamic program codes and databases of relevance for BWR conditions found in open sources. The focus has been on finding already done compilations and reviews, and some 40 codes and 15 databases were found. Codes and data-bases are often integrated and such a package is often developed for

Thermodynamic Data for Geochemical Modeling of Carbonate Reactions Associated with CO2 Sequestration - Literature Review

International Nuclear Information System (INIS)

Krupka, Kenneth M.; Cantrell, Kirk J.; McGrail, B. Peter

2010-01-01

Permanent storage of anthropogenic CO 2 in deep geologic formations is being considered as a means to reduce the concentration of atmospheric CO 2 and thus its contribution to global climate change. To ensure safe and effective geologic sequestration, numerous studies have been completed of the extent to which the CO 2 migrates within geologic formations and what physical and geochemical changes occur in these formations when CO 2 is injected. Sophisticated, computerized reservoir simulations are used as part of field site and laboratory CO 2 sequestration studies. These simulations use coupled multiphase flow-reactive chemical transport models and/or standalone (i.e., no coupled fluid transport) geochemical models to calculate gas solubility, aqueous complexation, reduction/oxidation (redox), and/or mineral solubility reactions related to CO 2 injection and sequestration. Thermodynamic data are critical inputs to modeling geochemical processes. The adequacy of thermodynamic data for carbonate compounds has been identified as an important data requirement for the successful application of these geochemical reaction models to CO 2 sequestration. A review of thermodynamic data for CO 2 gas and carbonate aqueous species and minerals present in published data compilations and databases used in geochemical reaction models was therefore completed. Published studies that describe mineralogical analyses from CO 2 sequestration field and natural analogue sites and laboratory studies were also reviewed to identify specific carbonate minerals that are important to CO 2 sequestration reactions and therefore require thermodynamic data. The results of the literature review indicated that an extensive thermodynamic database exists for CO 2 and CH 4 gases, carbonate aqueous species, and carbonate minerals. Values of Δ f G 298 o and/or log K r,298 o are available for essentially all of these compounds. However, log K r,T o or heat capacity values at temperatures above 298 K exist

Thermodynamic modelling of alkali-activated slag cements

International Nuclear Information System (INIS)

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

2015-01-01

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

Thermodynamics of quantum strings

CERN Document Server

Morgan, M J

1994-01-01

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

Thermodynamic Modeling of Hydrogen Storage Capacity in Mg-Na Alloys

Science.gov (United States)

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

2014-01-01

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

Sea-town interactions over Marseille: 3D urban boundary layer and thermodynamic fields near the surface

Science.gov (United States)

Lemonsu, A.; Pigeon, G.; Masson, V.; Moppert, C.

2006-02-01

3D numerical simulations with the Meso-NH atmospheric model including the Town Energy Balance urban parameterization, are conducted over the south-east of France and the one million inhabitants city of Marseille in the frameworks of the ESCOMPTE-UBL program. The geographic situation of the area is relatively complex, because of the proximity of the Mediterranean Sea and the presence of numerous massifs, inducing complex meteorological flows. The present work is focused on six days of the campaign, characterized by the development of strong summer sea-breeze circulations. A complete evaluation of the model is initially realized at both regional- and city-scales, by using the large available database. The regional evaluation shows a good behavior of the model, during the six days of simulation, either for the parameters near the surface or for the vertical profiles describing the structure of the atmosphere. The urban-scale evaluation indicates that the fine structure of the horizontal fields of air temperature above the city is correctly simulated by the model. A specific attention is then pointed to the 250-m horizontal resolution outputs, focused on the Marseille area, for two days of the campaign. From the study of the vertical structure of the Urban Boundary Layer and the thermodynamic fields near the surface, one underscores the important differences due to the regional and local flows, and the complex interactions that occur between the urban effects and the effects of sea breezes.

NIST/ASME Steam Properties Database

Science.gov (United States)

SRD 10 NIST/ASME Steam Properties Database (PC database for purchase)   Based upon the International Association for the Properties of Water and Steam (IAPWS) 1995 formulation for the thermodynamic properties of water and the most recent IAPWS formulations for transport and other properties, this updated version provides water properties over a wide range of conditions according to the accepted international standards.

An online interactive geometric database including exact solutions of Einstein's field equations

International Nuclear Information System (INIS)

Ishak, Mustapha; Lake, Kayll

2002-01-01

We describe a new interactive database (GRDB) of geometric objects in the general area of differential geometry. Database objects include, but are not restricted to, exact solutions of Einstein's field equations. GRDB is designed for researchers (and teachers) in applied mathematics, physics and related fields. The flexible search environment allows the database to be useful over a wide spectrum of interests, for example, from practical considerations of neutron star models in astrophysics to abstract space-time classification schemes. The database is built using a modular and object-oriented design and uses several Java technologies (e.g. Applets, Servlets, JDBC). These are platform-independent and well adapted for applications developed for the World Wide Web. GRDB is accompanied by a virtual calculator (GRTensorJ), a graphical user interface to the computer algebra system GRTensorII, used to perform online coordinate, tetrad or basis calculations. The highly interactive nature of GRDB allows systematic internal self-checking and minimization of the required internal records. This new database is now available online at http://grdb.org

An open-source thermodynamic software library

DEFF Research Database (Denmark)

Ritschel, Tobias Kasper Skovborg; Gaspar, Jozsef; Capolei, Andrea

This is a technical report which accompanies the article ”An open-source thermodynamic software library” which describes an efficient Matlab and C implementation for evaluation of thermodynamic properties. In this technical report we present the model equations, that are also presented in the paper......, together with a full set of first and second order derivatives with respect to temperature and pressure, and in cases where applicable, also with respect to mole numbers. The library is based on parameters and correlations from the DIPPR database and the Peng-Robinson and the Soave-Redlich-Kwong equations...

Thermodynamic Data for Geochemical Modeling of Carbonate Reactions Associated with CO2 Sequestration – Literature Review

Energy Technology Data Exchange (ETDEWEB)

Krupka, Kenneth M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Cantrell, Kirk J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); McGrail, B. Peter [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2010-09-01

Permanent storage of anthropogenic CO2 in deep geologic formations is being considered as a means to reduce the concentration of atmospheric CO2 and thus its contribution to global climate change. To ensure safe and effective geologic sequestration, numerous studies have been completed of the extent to which the CO2 migrates within geologic formations and what physical and geochemical changes occur in these formations when CO2 is injected. Sophisticated, computerized reservoir simulations are used as part of field site and laboratory CO2 sequestration studies. These simulations use coupled multiphase flow-reactive chemical transport models and/or standalone (i.e., no coupled fluid transport) geochemical models to calculate gas solubility, aqueous complexation, reduction/oxidation (redox), and/or mineral solubility reactions related to CO2 injection and sequestration. Thermodynamic data are critical inputs to modeling geochemical processes. The adequacy of thermodynamic data for carbonate compounds has been identified as an important data requirement for the successful application of these geochemical reaction models to CO2 sequestration. A review of thermodynamic data for CO2 gas and carbonate aqueous species and minerals present in published data compilations and databases used in geochemical reaction models was therefore completed. Published studies that describe mineralogical analyses from CO2 sequestration field and natural analogue sites and laboratory studies were also reviewed to identify specific carbonate minerals that are important to CO2 sequestration reactions and therefore require thermodynamic data. The results of the literature review indicated that an extensive thermodynamic database exists for CO2 and CH4 gases, carbonate aqueous species, and carbonate minerals. Values of ΔfG298° and/or log Kr,298° are available for essentially all of these compounds. However, log Kr,T° or heat capacity values at temperatures above 298 K exist for less than

Thermodynamic modeling and kinetics simulation of precipitate phases in AISI 316 stainless steels

International Nuclear Information System (INIS)

Yang, Y.; Busby, J.T.

2014-01-01

This work aims at utilizing modern computational microstructural modeling tools to accelerate the understanding of phase stability in austenitic steels under extended thermal aging. Using the CALPHAD approach, a thermodynamic database OCTANT (ORNL Computational Thermodynamics for Applied Nuclear Technology), including elements of Fe, C, Cr, Ni, Mn, Mo, Si, and Ti, has been developed with a focus on reliable thermodynamic modeling of precipitate phases in AISI 316 austenitic stainless steels. The thermodynamic database was validated by comparing the calculated results with experimental data from commercial 316 austenitic steels. The developed computational thermodynamics was then coupled with precipitation kinetics simulation to understand the temporal evolution of precipitates in austenitic steels under long-term thermal aging (up to 600,000 h) at a temperature regime from 300 to 900 °C. This study discusses the effect of dislocation density and difusion coefficients on the precipitation kinetics at low temperatures, which shed a light on investigating the phase stability and transformation in austenitic steels used in light water reactors

Variations mechanism in entropy of wave height field and its relation with thermodynamic entropy

Institute of Scientific and Technical Information of China (English)

无

2006-01-01

This paper gives a brief description of annual period and seasonal variation in the wave height field entropy in the northeastern Pacific. A calculation of the quantity of the, received by lithosphere systems in the northern hemisphere is introduced. The wave heat field entropy is compared with the difference in the quantity of the sun's radiation heat. Analysis on the transfer method, period and lag of this seasonal variation led to the conclusion that the annual period and seasonal variation in the entropy of the wave height field in the Northwestern Pacific is due to the seasonal variation of the sun's radiation heat. Furthermore, the inconsistency between thermodynamic entropy and information entropy was studied.

Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics

Science.gov (United States)

Yin, Jian; Fenley, Andrew T.; Henriksen, Niel M.; Gilson, Michael K.

2015-01-01

Improving the capability of atomistic computer models to predict the thermodynamics of noncovalent binding is critical for successful structure-based drug design, and the accuracy of such calculations remains limited by non-optimal force field parameters. Ideally, one would incorporate protein-ligand affinity data into force field parametrization, but this would be inefficient and costly. We now demonstrate that sensitivity analysis can be used to efficiently tune Lennard-Jones parameters of aqueous host-guest systems for increasingly accurate calculations of binding enthalpy. These results highlight the promise of a comprehensive use of calorimetric host-guest binding data, along with existing validation data sets, to improve force field parameters for the simulation of noncovalent binding, with the ultimate goal of making protein-ligand modeling more accurate and hence speeding drug discovery. PMID:26181208

Nanofluidics thermodynamic and transport properties

CERN Document Server

Michaelides, Efstathios E (Stathis)

2014-01-01

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

Thermodynamic modelling and Gulliver-Scheil simulation of multi-component Al alloys

International Nuclear Information System (INIS)

Du Yong; Liu Shuhong; Chang, Keke; Hu Biao; Bu Mengjie; Jie Wanqi; Huang Weidong; Wang Jincheng

2012-01-01

Based on critical review for the available experimental phase diagram data of the Al-Cu-Fe-Mn, Al-Cu-Fe-Ni, Al-Cu-Fe-Si, Al-Fe-Mg-Si, Al-Fe-Mn-Si, and Al-Mg-Mn-Zn systems, a set of self-consistent thermodynamic parameters for these systems has been established using CALPHAD approach. In combination with the constituent binary, ternary, and quaternary systems, a thermodynamic database for the Al-Cu-Fe-Mg-Mn-Ni-Si-Zn system is developed. The calculated phase diagrams and invariant reactions agree well with the experimental data. The obtained database has been used to describe the solidification behaviour of Al alloys: Al365.1(91.95Al-0.46Fe-0.3Mg-0.32Mn-6.97Si, in wt.%) and Al365.2 (92.77Al-0.08Fe-0.35Mg-6.8Si, in wt.%) under both equilibrium and Gulliver-Scheil non-equilibrium conditions. The reliability of the present thermodynamic database is verified by the good agreement between calculation and measurement for both equilibrium and Gulliver–Scheil non-equilibrium solidification.

High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME

Science.gov (United States)

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.

Thermodynamics and CP-odd transport in holographic QCD with finite magnetic field

Energy Technology Data Exchange (ETDEWEB)

Drwenski, Tara; Gürsoy, Umut [Institute for Theoretical Physics, Utrecht University,Leuvenlaan 4, 3584 CE Utrecht (Netherlands); Iatrakis, Ioannis [Department of Physics and Astronomy, Stony Brook University,Stony Brook, New York 11794-3800 (United States)

2016-12-13

We consider a bottom-up holographic model of QCD at finite temperature T and magnetic field B, and study dependence of thermodynamics and CP-odd transport on these variables. As the magnetic field couples to the flavor sector only, one should take the Veneziano limit where the number of flavors and colors are large while their ratio is kept fixed. We investigate the corresponding holographic background in the approximation where the ratio of flavors to colors is finite but small. We demonstrate that B-dependence of the entropy of QCD is in qualitative agreement with the recent lattice studies. Finally we study the CP-odd transport properties of this system. In particular, we determine the Chern-Simons decay rate at finite B and T, that is an important ingredient in the Chiral Magnetic Effect.

Development of conversion programs for formats of thermodynamic databases

International Nuclear Information System (INIS)

Yoshida, Yasushi; Yui, Mikazu

2003-02-01

Programs which enable to convert the database format from PHREEQE code to PHREEQC, EQ3/6 and Geochemist's Workbench code were developed and quality of these programs was checked. As a result, it was confirmed that these programs converted the database format correctly except for specific conditions which lead errors. (author)

Databases in the fields of toxicology, occupational and environmental health at DIMDI

International Nuclear Information System (INIS)

Bystrich, E.

1993-01-01

DIMDI, the German Institute for Medical Documentation and Information, is a governmental institute and affiliated to the Federal Ministry for Health. It was founded in 1969 in Cologne. At present DIMDI hosts about seventy international and national bibliographic and factual databases in the field of biosciences, such as medicine, public health, pharmacology, toxicology, occupational and environmental health, nutrition, biology, psychology, sociology, sports, and agricultural sciences. The most important databases with toxicological and ecotoxicological information, which contain data useful for managers of chemical and nucelar power plants are the factual databases HSDB, ECDIN, SIGEDA, RTECS, and CCRIS, and the bibliographic databases TOXALL, ENVIROLINE, SCISEARCH, MEDLINE, EMBASE, and BIOSIS PREVIEWS. (orig.)

Thermodynamically Consistent Algorithms for the Solution of Phase-Field Models

KAUST Repository

Vignal, Philippe

2016-02-11

Phase-field models are emerging as a promising strategy to simulate interfacial phenomena. Rather than tracking interfaces explicitly as done in sharp interface descriptions, these models use a diffuse order parameter to monitor interfaces implicitly. This implicit description, as well as solid physical and mathematical footings, allow phase-field models to overcome problems found by predecessors. Nonetheless, the method has significant drawbacks. The phase-field framework relies on the solution of high-order, nonlinear partial differential equations. Solving these equations entails a considerable computational cost, so finding efficient strategies to handle them is important. Also, standard discretization strategies can many times lead to incorrect solutions. This happens because, for numerical solutions to phase-field equations to be valid, physical conditions such as mass conservation and free energy monotonicity need to be guaranteed. In this work, we focus on the development 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 evolution. The algorithm developed conserves, guarantees energy stability and is second order accurate in time. The second part of the thesis presents two numerical schemes that generalize literature regarding energy-stable methods for conserved and non-conserved phase-field models. The time discretization strategies can conserve mass if needed, are energy-stable, and second order accurate in time. We also develop an adaptive time-stepping strategy, which can be applied to any second-order accurate scheme. This time-adaptive strategy relies on a backward approximation to give an accurate error estimator. The spatial discretization, in both parts, relies on a mixed finite element formulation and isogeometric analysis. The codes are

Thermodynamics applied. Where? Why?

NARCIS (Netherlands)

Hirs, Gerard

2003-01-01

In recent years, thermodynamics has been applied in a number of new fields leading to a greater societal impact. This paper gives a survey of these new fields and the reasons why these applications are important. In addition, it is shown that the number of fields could be even greater in the future

Chemical Thermodynamics and Information Theory with Applications

CERN Document Server

Graham, Daniel J

2011-01-01

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

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

Thermodynamics, applied. : Where? why?

NARCIS (Netherlands)

Hirs, Gerard

1999-01-01

In recent years thermodynamics has been applied in a number of new fields leading to a greater societal impact. The paper gives a survey of these new fields and the reasons why these applications are important. In addition it is shown that the number of fields could be even greater in the future and

Phase-Field simulation of phase decomposition in Fe-Cr-Co alloy under an external magnetic field

Science.gov (United States)

Koyama, Toshiyuki; Onodera, Hidehiro

2004-07-01

Phase decomposition during isothermal aging of a Fe-Cr-Co ternary alloy under an external magnetic field is simulated based on the phase-field method. In this simulation, since the Gibbs energy available from the thermodynamic CALPHAD database of the equilibrium phase diagram is employed as a chemical free energy, the present calculation provides the quantitative microstructure changes directly linked to the phase diagram. The simulated microstructure evolution demonstrates that the lamella like microstructure elongated along the external magnetic field is evolved with the progress of aging. The morphological and temporal developments of the simulated microstructures are in good agreement with experimental results that have been obtained for this alloy system.

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.

Holographic free energy and thermodynamic geometry

Science.gov (United States)

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.)

Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U

Energy Technology Data Exchange (ETDEWEB)

Perron, A., E-mail: perron1@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Turchi, P.E.A.; Landa, A. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Oudot, B.; Ravat, B.; Delaunay, F. [CEA-Centre de Valduc, 21120, Is sur Tille (France)

2016-12-15

A newly developed self-consistent CALPHAD thermodynamic database involving Al, Am, Ga, Pu, and U is presented. A first optimization of the slightly characterized Am-Al and completely unknown Am-Ga phase diagrams is proposed. To this end, phase diagram features as crystal structures, stoichiometric compounds, solubility limits, and melting temperatures have been studied along the U-Al → Pu-Al → Am-Al, and U-Ga → Pu-Ga → Am-Ga series, and the thermodynamic assessments involving Al and Ga alloying are compared. In addition, two distinct optimizations of the Pu-Al phase diagram are proposed to account for the low temperature and Pu-rich region controversy. The previously assessed thermodynamics of the other binary systems (Am-Pu, Am-U, Pu-U, and Al-Ga) is also included in the database and is briefly described in the present work. Finally, predictions on phase stability of ternary and quaternary systems of interest are reported to check the consistency of the database.

Thermodynamic parameters of single- or multi-band superconductors derived from self-field critical currents

Energy Technology Data Exchange (ETDEWEB)

Talantsev, Evgueni [Robinson Research Institute, Victoria University of Wellington, Lower Hutt (New Zealand); Crump, Wayne P.; Tallon, Jeffery L. [Robinson Research Institute, Victoria University of Wellington, Lower Hutt (New Zealand); MacDiarmid Institute for Advanced Materials and Nanotechnology, Lower Hutt (New Zealand)

2017-12-15

Key questions for any superconductor include: what is its maximum dissipation-free electrical current (its 'critical current') and can this be used to extract fundamental thermodynamic parameters? Present models focus on depinning of magnetic vortices and implicate materials engineering to maximise pinning performance. But recently we showed that the self-field critical current for thin films is a universal property, independent of microstructure, controlled only by the penetration depth. Here, using an extended BCS-like model, we calculate the penetration depth from the temperature dependence of the superconducting energy gap thus allowing us to fit self-field critical current data. In this way we extract from the T-dependent gap a set of key thermodynamic parameters, the ground-state penetration depth, energy gap and jump in electronic specific heat. Our fits to 79 available data sets, from zinc nanowires to compressed sulphur hydride with critical temperatures of 0.65 to 203 K, respectively, are excellent and the extracted parameters agree well with reported bulk values. Samples include thin films, wires or nanowires of single- or multi-band s-wave and d-wave superconductors of either type I or type II. For multiband or multiphase samples we accurately recover individual band contributions and phase fractions. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Stochastic deformation of a thermodynamic symplectic structure

OpenAIRE

Kazinski, P. O.

2008-01-01

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

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

DEFF Research Database (Denmark)

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

2016-01-01

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

Thermodynamics of small systems two volumes bound as one

CERN Document Server

Hill, Terrel L

1994-01-01

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

Optimal protocols and optimal transport in stochastic thermodynamics.

Science.gov (United States)

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.

THE IMPACT OF THERMODYNAMICS ON GRAVITATIONAL COLLAPSE: FILAMENT FORMATION AND MAGNETIC FIELD AMPLIFICATION

International Nuclear Information System (INIS)

Peters, Thomas; Klessen, Ralf S.; Federrath, Christoph; Smith, Rowan J.; Schleicher, Dominik R. G.; Banerjee, Robi; Sur, Sharanya

2012-01-01

Stars form by the gravitational collapse of interstellar gas. The thermodynamic response of the gas can be characterized by an effective equation of state. It determines how gas heats up or cools as it gets compressed, and hence plays a key role in regulating the process of stellar birth on virtually all scales, ranging from individual star clusters up to the galaxy as a whole. We present a systematic study of the impact of thermodynamics on gravitational collapse in the context of high-redshift star formation, but argue that our findings are also relevant for present-day star formation in molecular clouds. We consider a polytropic equation of state, P = kρ Γ , with both sub-isothermal exponents Γ 1. We find significant differences between these two cases. For Γ > 1, pressure gradients slow down the contraction and lead to the formation of a virialized, turbulent core. Weak magnetic fields are strongly tangled and efficiently amplified via the small-scale turbulent dynamo on timescales corresponding to the eddy-turnover time at the viscous scale. For Γ < 1, on the other hand, pressure support is not sufficient for the formation of such a core. Gravitational contraction proceeds much more rapidly and the flow develops very strong shocks, creating a network of intersecting sheets and extended filaments. The resulting magnetic field lines are very coherent and exhibit a considerable degree of order. Nevertheless, even under these conditions we still find exponential growth of the magnetic energy density in the kinematic regime.

Agricultural Conservation Planning Framework: 3. Land Use and Field Boundary Database Development and Structure.

Science.gov (United States)

Tomer, Mark D; James, David E; Sandoval-Green, Claudette M J

2017-05-01

Conservation planning information is important for identifying options for watershed water quality improvement and can be developed for use at field, farm, and watershed scales. Translation across scales is a key issue impeding progress at watershed scales because watershed improvement goals must be connected with implementation of farm- and field-level conservation practices to demonstrate success. This is particularly true when examining alternatives for "trap and treat" practices implemented at agricultural-field edges to control (or influence) water flows through fields, landscapes, and riparian corridors within agricultural watersheds. We propose that database structures used in developing conservation planning information can achieve translation across conservation-planning scales, and we developed the Agricultural Conservation Planning Framework (ACPF) to enable practical planning applications. The ACPF comprises a planning concept, a database to facilitate field-level and watershed-scale analyses, and an ArcGIS toolbox with Python scripts to identify specific options for placement of conservation practices. This paper appends two prior publications and describes the structure of the ACPF database, which contains land use, crop history, and soils information and is available for download for 6091 HUC12 watersheds located across Iowa, Illinois, Minnesota, and parts of Kansas, Missouri, Nebraska, and Wisconsin and comprises information on 2.74 × 10 agricultural fields (available through /). Sample results examining land use trends across Iowa and Illinois are presented here to demonstrate potential uses of the database. While designed for use with the ACPF toolbox, users are welcome to use the ACPF watershed data in a variety of planning and modeling approaches. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

Ion exchange reactions of major inorganic cations (H+, Na+, Ca2+, Mg2+ and K+) on beidellite: Experimental results and new thermodynamic database. Toward a better prediction of contaminant mobility in natural environments

International Nuclear Information System (INIS)

Robin, Valentin; Tertre, Emmanuel; Beaufort, Daniel; Regnault, Olivier; Sardini, Paul; Descostes, Michael

2015-01-01

Highlights: • Multi-site ion exchange model for beidellite for Na + , Ca 2+ , Mg 2+ , K + and H + . • Validity over the 1–7 pH range and total normality >5 × 10 −3 mol/L. • Application to equilibrium between smectite and acidic solution from mining sites. • Impact of crystal chemistry of smectites on their sorption properties. - Abstract: To our knowledge, no thermodynamic database is available in the literature concerning ion-exchange reactions occurring in low-charge smectite with tetrahedral charge (beidellite). The lack of this information makes it difficult to predict the mobility of contaminants in environments where beidellite and major cations, which act as competitors with contaminants for sorption on the clay phase, are present. The present study proposes a multi-site ion exchange model able to describe experimental data obtained for H + and the four major cations (Na + , Ca 2+ , Mg 2+ and K + ) found in natural waters interacting with a <0.3 μm size fraction of Na-beidellite. The nature of the sites involved in the sorption processes is assessed using qualitative structural data. Moreover, the effect of the charge location in the smectite on the selectivity coefficient values is discussed by comparison with the results reported in the literature for smectite characterized by octahedral charge (montmorillonite). The new thermodynamic database proposed in this study is based on the same total sorption site density and distribution of sites regardless of the cations investigated. This database is valid for a large range of physico-chemical conditions: a [1–7] pH range, a total normality higher than 5 × 10 −3 mol/L corresponding to a flocculated state for water/clay systems, and when sorption of ions pairs can be neglected. Note that this study provides evidence that a thermodynamic database describing ion exchange reactions between H + and the four major cations of natural water for smectite cannot be valid irrespective of the total

A commentary on thermodynamics

CERN Document Server

Day, William Alan

1988-01-01

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

Thermodynamics of spin chains of Haldane–Shastry type and one-dimensional vertex models

International Nuclear Information System (INIS)

Enciso, Alberto; Finkel, Federico; González-López, Artemio

2012-01-01

We study the thermodynamic properties of spin chains of Haldane–Shastry type associated with the A N−1 root system in the presence of a uniform external magnetic field. To this end, we exactly compute the partition function of these models for an arbitrary finite number of spins. We then show that these chains are equivalent to a suitable inhomogeneous classical Ising model in a spatially dependent magnetic field, generalizing the results of Basu-Mallick et al. for the zero magnetic field case. Using the standard transfer matrix approach, we are able to compute in closed form the free energy per site in the thermodynamic limit. We perform a detailed analysis of the chains’ thermodynamics in a unified way, with special emphasis on the zero field and zero temperature limits. Finally, we provide a novel interpretation of the thermodynamic quantities of spin chains of Haldane–Shastry type as weighted averages of the analogous quantities over an ensemble of classical Ising models. - Highlights: ► Partition function of spin chains of Haldane–Shastry type in magnetic field. ► Equivalence to classical inhomogeneous Ising models. ► Free energy per site, other thermodynamic quantities in thermodynamic limit. ► Zero field, zero temperature limits. ► Thermodynamic equivalence with ensemble of classical Ising models.

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

International Nuclear Information System (INIS)

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

2011-01-01

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

One-loop QCD thermodynamics in a strong homogeneous and static magnetic field

Science.gov (United States)

Rath, Shubhalaxmi; Patra, Binoy Krishna

2017-12-01

We have studied how the equation of state of thermal QCD with two light flavors is modified in a strong magnetic field. We calculate the thermodynamic observables of hot QCD matter up to one-loop, where the magnetic field affects mainly the quark contribution and the gluon part is largely unaffected except for the softening of the screening mass. We have first calculated the pressure of a thermal QCD medium in a strong magnetic field, where the pressure at fixed temperature increases with the magnetic field faster than the increase with the temperature at constant magnetic field. This can be understood from the dominant scale of thermal medium in the strong magnetic field, being the magnetic field, in the same way that the temperature dominates in a thermal medium in the absence of magnetic field. Thus although the presence of a strong magnetic field makes the pressure of hot QCD medium larger, the dependence of pressure on the temperature becomes less steep. Consistent with the above observations, the entropy density is found to decrease with the temperature in the presence of a strong magnetic field which is again consistent with the fact that the strong magnetic field restricts the dynamics of quarks to two dimensions, hence the phase space becomes squeezed resulting in the reduction of number of microstates. Moreover the energy density is seen to decrease and the speed of sound of thermal QCD medium increases in the presence of a strong magnetic field. These findings could have phenomenological implications in heavy ion collisions because the expansion dynamics of the medium produced in non-central ultra-relativistic heavy ion collisions is effectively controlled by both the energy density and the speed of sound.

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)

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

Analysis of B4C influences on thermodynamic properties and phase separation of molten corium with ionic liquid U-Zr-Fe-O-B-C-FPs database

International Nuclear Information System (INIS)

Fukasawa, Masanori; Tamura, Shigeyuki; Saito, Masaki

2009-01-01

Boron carbide influences on thermodynamic properties and phase separation of molten corium such as liquidus temperature were estimated with our U-Zr-Fe-O-B-C-FPs thermodynamic database. The liquidus temperature of the oxide for the typical corium was estimated to increase by a hundred degrees with B 4 C addition when the corium included up to 10 wt% Fe. On the other hand, the liquidus temperature was hardly changed when the corium included 50 wt% Fe. The interaction temperature between the steel and the corium with B 4 C was estimated at 1130 K. We define the interaction temperature as the lowest temperature where the solid Fe and the liquid phase of a corium are in equilibrium, at which interactions such as microstructure change of the vessel were observed in test studies. Although it is 180 K lower than that without B 4 C, the estimated temperature is still over 200 K higher than the criterion temperature where the vessel loses its structural strength, which has been used in the feasibility evaluation of the in-vessel retention. Other thermodynamic influences of B 4 C were also estimated as not having a negative impact on the in-vessel retention. (author)

Extended Irreversible Thermodynamics

CERN Document Server

Jou, David

2010-01-01

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

Thermodynamics in f(G,T Gravity

Directory of Open Access Journals (Sweden)

M. Sharif

2018-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-03-15

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

The field-induced laws of thermodynamic properties in the two-dimensional spin-1 ferromagnetic Heisenberg model with the exchange and single-ion anisotropies

International Nuclear Information System (INIS)

Pu Qiurong; Chen Yuan

2013-01-01

Green's function method is applied to investigate the two-dimensional spin-1 ferromagnetic Heisenberg model with the exchange and single-ion anisotropies. In the presence of the magnetic field, the effects of the anisotropies and field on the thermodynamic properties are obtained within the random phase approximation combining with Anderson-Callen approximation. The field-induced laws are found for the thermodynamic properties. Field dependences of heights of the susceptibility maximum and specific heat maximum fit well to power laws. The linear increase at high fields is shown for positions of the susceptibility maximum and specific heat maximum. A power law at low fields occurs for the position of the susceptibility maximum. At the positions of the maxima, the magnetization and internal energy display the power-law increase and linear decrease with the field, respectively. The exponents of the power laws are dependent of the anisotropies, as well as the slopes of the linear laws. Our results do not support the 2/3 power law which was obtained by the Landau theory.

ThermoDex An index of selected thermodynamic data handbooks

CERN Document Server

This database contains records for printed handbooks and compilations of thermodynamic and thermophysical data for chemical compounds and other substances. You can enter both a type of compound and a property, and ThermoDex will return a list of hand

Thermodynamic and kinetic characteristics of the austenite-to-ferrite transformation under high magnetic field in medium carbon steel

International Nuclear Information System (INIS)

Zhang Yudong; He Changshu; Zhao Xiang; Zuo Liang; Esling, Claude

2005-01-01

The thermodynamic and kinetic characteristics of austenite-to-ferrite phase transformation in medium carbon steel in the high magnetic fields were investigated. Results showed that the magnetic field could obviously change the γ/α+γ phase equilibrium-by increasing the amount of ferrite obtained during cooling-and greatly accelerate the transformation. Thus the microstructure obtained under fast cooling with high magnetic field was still ferritic and pearlitic, while that obtained without the magnetic field under the same cooling conditions was bainitic. Exploration in this area contributes both to enriching the new theory on electromagnetic processing of materials (EPM) and in establishing new techniques for materials processing

Thermodynamics of a dilute XX chain in a field

Energy Technology Data Exchange (ETDEWEB)

Timonin, P. N., E-mail: pntim@live.ru [Southern Federal University, Physics Research Institute (Russian Federation)

2016-06-15

Gapless phases in ground states of low-dimensional quantum spin systems are rather ubiquitous. Their peculiarity is a remarkable sensitivity to external perturbations due to permanent criticality of such phases manifested by a slow (power-low) decay of pair correlations and the divergence of the corresponding susceptibility. A strong influence of various defects on the properties of the system in such a phase can then be expected. Here, we consider the influence of vacancies on the thermodynamics of the simplest quantum model with a gapless phase, the isotropic spin-1/2 XX chain. The existence of the exact solution of this model gives a unique opportunity to describe in detail the dramatic effect of dilution on the gapless phase—the appearance of an infinite series of quantum phase transitions resulting from level crossing under the variation of a longitudinal magnetic field. We calculate the jumps in the field dependences of the ground-state longitudinal magnetization, susceptibility, entropy, and specific heat appearing at these transitions and show that they result in a highly nonlinear temperature dependence of these parameters at low T. Also, the effect of enhancement of the magnetization and longitudinal correlations in the dilute chain is established. The changes of the pair spin correlators under dilution are also analyzed. The universality of the mechanism of the quantum transition generation suggests that similar effects of dilution can also be expected in gapless phases of other low-dimensional quantum spin systems.

Establishment of data base files of thermodynamic data developed by OECD/NEA. Part 4. Addition of thermodynamic data for iron, tin and thorium

International Nuclear Information System (INIS)

Yoshida, Yasushi; Kitamura, Akira

2014-12-01

Thermodynamic data for compounds and complexes of elements with auxiliary species specialized in modeling requirements for safety assessments of radioactive waste disposal systems have been developed by the Thermochemical Data Base (TDB) project of the Nuclear Energy Agency in the Organization for Economic Co-operation and Development (OECD/NEA). Recently, thermodynamic data for aqueous complexes, solids and gases of thorium, tin and iron (Part 1) have been published in 2008, 2012 and 2013, respectively. These thermodynamic data have been selected on the basis of NEA’s guidelines which describe peer review and data selection, extrapolation to zero ionic strength, assignment of uncertainty, and temperature correction; therefore the selected data are considered to be reliable. The reliability of selected thermodynamic data of TDB developed by Japan Atomic Energy Agency (JAEA-TDB) has been confirmed by comparing with selected data by the NEA. For this comparison, text files of the selected data on some geochemical calculation programs are required. In the present report, the database files for the NEA’s TDB with addition of selected data for iron, tin and thorium to the previous files have been established for use of PHREEQC, Geochemist’s Workbench and EQ3/6. In addition, as an example of confirmation of quality, dominant species in iron TDB were compared in Eh-pH diagram and differences between JAEA-TDB and NEA-TDB were shown. Data base files established in the present study will be at the Website of thermodynamic, sorption and diffusion database in JAEA (http://migrationdb.jaea.go.jp/). A CD-ROM is attached as an appendix. (J.P.N.)

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

Science.gov (United States)

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

2013-08-01

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

Stochastic thermodynamics

Science.gov (United States)

Eichhorn, Ralf; Aurell, Erik

2014-04-01

many leading experts in the field. During the program, the most recent developments, open questions and new ideas in stochastic thermodynamics were presented and discussed. From the talks and debates, the notion of information in stochastic thermodynamics, the fundamental properties of entropy production (rate) in non-equilibrium, the efficiency of small thermodynamic machines and the characteristics of optimal protocols for the applied (cyclic) forces were crystallizing as main themes. Surprisingly, the long-studied adiabatic piston, its peculiarities and its relation to stochastic thermodynamics were also the subject of intense discussions. The comment on the Nordita program Stochastic Thermodynamics published in this issue of Physica Scripta exploits the Jarzynski relation for determining free energy differences in the adiabatic piston. This scientific program and the contribution presented here were made possible by the financial and administrative support of The Nordic Institute for Theoretical Physics.

Thermodynamic coupling of heat and matter flows in near-field regions of nuclear waste repositories

International Nuclear Information System (INIS)

Carnahan, C.L.

1983-11-01

In near-field regions of nuclear waste repositories, thermodynamically coupled flows of heat and matter can occur in addition to the independent flows in the presence of gradients of temperature, hydraulic potential, and composition. The following coupled effects can occur: thermal osmosis, thermal diffusion, chemical osmosis, thermal filtration, diffusion thermal effect, ultrafiltration, and coupled diffusion. Flows of heat and matter associated with these effects can modify the flows predictable from the direct effects, which are expressed by Fourier's law, Darcy's law, and Fick's law. The coupled effects can be treated quantitatively together with the direct effects by the methods of the thermodynamics of irreversible processes. The extent of departure of fully coupled flows from predictions based only on consideration of direct effects depends on the strengths of the gradients driving flows, and may be significant at early times in backfills and in near-field geologic environments of repositories. Approximate calculations using data from the literature and reasonable assumptions of repository conditions indicate that thermal-osmotic and chemical-osmotic flows of water in semipermeable backfills may exceed Darcian flows by two to three orders of magnitude, while flows of solutes may be reduced greatly by ultrafiltration and chemical osmosis, relative to the flows predicted by advection and diffusion alone. In permeable materials, thermal diffusion may contribute to solute flows to a smaller, but still significant, extent

Foliation and the first law of black hole thermodynamics

International Nuclear Information System (INIS)

Siddiqui, Azad A.; Riaz, Syed Muhammad Jawwad; Akbar, M.

2011-01-01

There has been lots of interest in exploring the thermodynamic properties at the horizon of a black hole spacetime. It has been shown earlier that for different spacetimes, the Einstein field equations at the horizon can be expressed as the first law of black hole thermodynamics. Using the idea of foliation, we develop a simpler procedure to obtain such results. We consider r = constant slices, for the Schwarzschild and Reissner-Nordstrom black hole spacetimes. The Einstein field equations for the induced 3-dimensional metrics of the hypersurfaces are expressed in thermodynamic quantities under the virtual displacements of the hypersurfaces. As expected, it is found that the field equations of the induced metric corresponding to the horizon can be written as a first law of black hole thermodynamics. It is to be mentioned here that our procedure is much easier, to obtain such results, as here one has to essentially deal with (n - 1)-dimensional induced metric for an n-dimensional spacetime. (authors)

Foliation and the First Law of Black Hole Thermodynamics

International Nuclear Information System (INIS)

Siddiqui, Azad A.; Riaz, Syed Muhammad Jawwad; Akbar, M.

2011-01-01

There has been lots of interest in exploring the thermodynamic properties at the horizon of a black hole spacetime. It has been shown earlier that for different spacetimes, the Einstein field equations at the horizon can be expressed as the first law of black hole thermodynamics. Using the idea of foliation, we develop a simpler procedure to obtain such results. We consider r = constant slices, for the Schwarzschild and Reissner—Nordstrom black hole spacetimes. The Einstein field equations for the induced 3-dimensional metrics of the hypersurfaces are expressed in thermodynamic quantities under the virtual displacements of the hypersurfaces. As expected, it is found that the field equations of the induced metric corresponding to the horizon can be written as a first law of black hole thermodynamics. It is to be mentioned here that our procedure is much easier, to obtain such results, as here one has to essentially deal with (n — 1)-dimensional induced metric for an n-dimensional spacetime. (general)

Phase Stability in the Mo-Ti-Zr-C System via Thermodynamic Modeling and Diffusion Multiple Validation

Science.gov (United States)

Kar, Sujoy Kumar; Dheeradhada, Voramon S.; Lipkin, Don M.

2013-08-01

Alloys in the Mo-rich corner of the Mo-Ti-Zr-C system have found broad applications in non-oxidizing environments requiring structural integrity well beyond 1273 K (1000 °C). Alloys such as TZM (Mo-0.5Ti-0.08Zr-0.03C by weight %) and TZC (Mo-1.2Ti-0.3Zr-0.1C by weight) owe much of their high temperature strength and microstructural stability to MC and M2C carbide phases. In turn, the stability of the respective carbides and the subsequent mechanical behavior of the alloys are strongly dependent on the alloying additions and thermal history. A CALPHAD-based thermodynamic modeling approach is employed to develop a quaternary thermodynamic database for the Mo-Ti-Zr-C system. The thermodynamic database thus developed is validated with diffusion multiple experiments and the validated database is exercised to elucidate the effects of alloying and thermal history on the phase equilibrium in Mo-rich alloys.

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

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

Field validation of food service listings: a comparison of commercial and online geographic information system databases.

Science.gov (United States)

Seliske, Laura; Pickett, William; Bates, Rebecca; Janssen, Ian

2012-08-01

Many studies examining the food retail environment rely on geographic information system (GIS) databases for location information. The purpose of this study was to validate information provided by two GIS databases, comparing the positional accuracy of food service places within a 1 km circular buffer surrounding 34 schools in Ontario, Canada. A commercial database (InfoCanada) and an online database (Yellow Pages) provided the addresses of food service places. Actual locations were measured using a global positioning system (GPS) device. The InfoCanada and Yellow Pages GIS databases provided the locations for 973 and 675 food service places, respectively. Overall, 749 (77.1%) and 595 (88.2%) of these were located in the field. The online database had a higher proportion of food service places found in the field. The GIS locations of 25% of the food service places were located within approximately 15 m of their actual location, 50% were within 25 m, and 75% were within 50 m. This validation study provided a detailed assessment of errors in the measurement of the location of food service places in the two databases. The location information was more accurate for the online database, however, when matching criteria were more conservative, there were no observed differences in error between the databases.

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

Accelerating Monte Carlo Molecular Simulations Using Novel Extrapolation Schemes Combined with Fast Database Generation on Massively Parallel Machines

KAUST Repository

Amir, Sahar Z.

2013-05-01

We introduce an efficient thermodynamically consistent technique to extrapolate and interpolate normalized Canonical NVT ensemble averages like pressure and energy for Lennard-Jones (L-J) fluids. Preliminary results show promising applicability in oil and gas modeling, where accurate determination of thermodynamic properties in reservoirs is challenging. The thermodynamic interpolation and thermodynamic extrapolation schemes predict ensemble averages at different thermodynamic conditions from expensively simulated data points. The methods reweight and reconstruct previously generated database values of Markov chains at neighboring temperature and density conditions. To investigate the efficiency of these methods, two databases corresponding to different combinations of normalized density and temperature are generated. One contains 175 Markov chains with 10,000,000 MC cycles each and the other contains 3000 Markov chains with 61,000,000 MC cycles each. For such massive database creation, two algorithms to parallelize the computations have been investigated. The accuracy of the thermodynamic extrapolation scheme is investigated with respect to classical interpolation and extrapolation. Finally, thermodynamic interpolation benefiting from four neighboring Markov chains points is implemented and compared with previous schemes. The thermodynamic interpolation scheme using knowledge from the four neighboring points proves to be more accurate than the thermodynamic extrapolation from the closest point only, while both thermodynamic extrapolation and thermodynamic interpolation are more accurate than the classical interpolation and extrapolation. The investigated extrapolation scheme has great potential in oil and gas reservoir modeling.That is, such a scheme has the potential to speed up the MCMC thermodynamic computation to be comparable with conventional Equation of State approaches in efficiency. In particular, this makes it applicable to large-scale optimization of L

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

Chemical thermodynamics of iron - Part 1 - Chemical thermodynamics volume 13a

International Nuclear Information System (INIS)

Lemire, Robert J.; Berner, Urs; Musikas, Claude; Palmer, Donald A.; Taylor, Peter; Tochiyama, Osamu; Perrone, Jane

2013-01-01

Volume 13a of the 'Chemical Thermodynamics' (TDB) series, is the first of two volumes describing the selection of chemical thermodynamic data for species of iron. Because of the voluminous information in the literature, it has been more efficient to prepare the review in two (unequal) parts. This larger first part contains assessments of data for the metal, simple ions, aqueous hydroxido, chlorido, sulfido, sulfato and carbonato complexes, and for solid oxides and hydroxides, halides, sulfates, carbonates and simple silicates. The second part will provide assessments of data for other aqueous halido species, sulfide solids, and solid and solution species with nitrate, phosphate and arsenate, as well as some aspects of solid solutions in iron-oxide and iron-sulfide systems. The database system developed at the OECD/NEA Data Bank ensures consistency not only within the recommended data sets of iron, but also among all the data sets published in the series. This volume will be of particular interest to scientists carrying out performance assessments of deep geological disposal sites for radioactive waste

Nonperturbative quark-gluon thermodynamics at finite density

Science.gov (United States)

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

2018-03-01

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

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.

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

The use of computational thermodynamics to predict properties of multicomponent materials for nuclear applications

International Nuclear Information System (INIS)

Sundman, B.; Gueneau, C.

2013-01-01

Computational Thermodynamics is based on physically realistic models to describe metallic and oxide crystalline phases as well as the liquid and gas in a consistent manner. The models are used to assess experimental and theoretical data for many different materials and several thermodynamic databases has been developed for steels, ceramics, semiconductor materials as well as materials for nuclear applications. Within CEA a long term work is ongoing to develop a database for the properties of nuclear fuels and structural materials. An overview of the modelling technique will be given and several examples of the application of the database to different problems, both for traditional phase diagram calculations and its use in simulating phase transformations. The following diagrams (Fig. 1, Fig. 2 and Fig.3) show calculations in the U-Pu-O system. (authors)

Modern Thermodynamics Based on the Extended Carnot Theorem

CERN Document Server

Wang, Jitao

2012-01-01

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

Stability of black holes based on horizon thermodynamics

Directory of Open Access Journals (Sweden)

Meng-Sen Ma

2015-12-01

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

A PHREEQE database for Pd, Ni and Se

International Nuclear Information System (INIS)

Baeyens, B.

1989-06-01

This report presents a selection of thermodynamic data for Pd, Ni and Se to allow modelling of the speciation and solubility of these elements in repository safety analysis. Insufficient data are available in the literature to allow full appraisal of the data selected but, where possible, values were chosen from critical compilations or were checked for consistency between different sources. In an appendix, the data selected are presented in a format for direct use in the geochemical code PHREEQE. The report also includes examples of use of the database to examine the behaviour of these elements in chemical systems relevant to the Swiss nuclear waste management programme. Limitations of application and possible future work in this field are also discussed. (author) 12 tabs., 53 refs

The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study

International Nuclear Information System (INIS)

Perron, A.; Turchi, P.E.A.; Landa, A.; Söderlind, P.; Ravat, B.; Oudot, B.; Delaunay, F.

2015-01-01

Highlights: • The ab initio informed CALPHAD assessment of the Am–U system has been realized. • A strong tendency toward phase separation across the whole composition range is predicted. • The ab initio informed Pu–U–Am thermodynamic database has been developed. • The solubility of Am and U in the liquid phase is improved by adding Pu. • The δ-Pu (fcc) phase is strongly stabilized by Am, on the contrary to the bcc phase. - Abstract: Phase diagram and thermodynamic properties of the Am–U system, that are experimentally unknown, are calculated using the CALPHAD method with input from ab initio electronic-structure calculations for the fcc and bcc phases. A strong tendency toward phase separation across the whole composition range is predicted. In addition, ab initio informed Pu–U and Am–Pu thermodynamic assessments are combined to build a Pu–U–Am thermodynamic database. Regarding the Pu-rich corner of the ternary system, predictions indicate that Am acts as a powerful δ-Pu (fcc) stabilizer. In the U-rich corner, similar predictions are made but to a lesser extent. In both cases, the bcc phase is destabilized and the fcc phase is enhanced. Finally, results and methodology are discussed and compared with previous assessments and guidelines are provided for further experimental studies

The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study

Energy Technology Data Exchange (ETDEWEB)

Perron, A., E-mail: perron1@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Turchi, P.E.A.; Landa, A.; Söderlind, P. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Ravat, B.; Oudot, B.; Delaunay, F. [CEA-Centre de Valduc, 21120 Is sur Tille (France)

2015-03-15

Highlights: • The ab initio informed CALPHAD assessment of the Am–U system has been realized. • A strong tendency toward phase separation across the whole composition range is predicted. • The ab initio informed Pu–U–Am thermodynamic database has been developed. • The solubility of Am and U in the liquid phase is improved by adding Pu. • The δ-Pu (fcc) phase is strongly stabilized by Am, on the contrary to the bcc phase. - Abstract: Phase diagram and thermodynamic properties of the Am–U system, that are experimentally unknown, are calculated using the CALPHAD method with input from ab initio electronic-structure calculations for the fcc and bcc phases. A strong tendency toward phase separation across the whole composition range is predicted. In addition, ab initio informed Pu–U and Am–Pu thermodynamic assessments are combined to build a Pu–U–Am thermodynamic database. Regarding the Pu-rich corner of the ternary system, predictions indicate that Am acts as a powerful δ-Pu (fcc) stabilizer. In the U-rich corner, similar predictions are made but to a lesser extent. In both cases, the bcc phase is destabilized and the fcc phase is enhanced. Finally, results and methodology are discussed and compared with previous assessments and guidelines are provided for further experimental studies.

One Antimatter— Two Possible Thermodynamics

Directory of Open Access Journals (Sweden)

Alexander Y. Klimenko

2014-02-01

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

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

International Nuclear Information System (INIS)

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

2002-01-01

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

Hamiltonian and Thermodynamic Modeling of Quantum Turbulence

Science.gov (United States)

Grmela, Miroslav

2010-10-01

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

Modern thermodynamics. Based on the extended Carnot theorem

Energy Technology Data Exchange (ETDEWEB)

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

2011-07-01

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

Self-consistent mean field theory studies of the thermodynamics and quantum spin dynamics of magnetic Skyrmions.

Science.gov (United States)

Wieser, R

2017-05-04

A self-consistent mean field theory is introduced and used to investigate the thermodynamics and spin dynamics of an S  =  1 quantum spin system with a magnetic Skyrmion. The temperature dependence of the Skyrmion profile as well as the phase diagram are calculated. In addition, the spin dynamics of a magnetic Skyrmion is described by solving the time dependent Schrödinger equation with additional damping term. The Skyrmion annihilation process driven by an electric field is used to compare the trajectories of the quantum mechanical simulation with a semi-classical description for the spin expectation values using a differential equation similar to the classical Landau-Lifshitz-Gilbert equation.

XV International conference on chemical thermodynamics in Russia. RCCT-2005. Summary of reports. Volume I

International Nuclear Information System (INIS)

2005-01-01

Proceedings of the XV International conference on chemical thermodynamics are performed. The release covers wide frame on physical chemistry and chemical thermodynamics, and present-day conception on properties as individual substances, so their mixtures on phase and chemical equilibriums, surface effects in different systems is demonstrated. Solutions and melts, complex fluid systems (polymer solutions, liquid crystals, micellar solutions), new materials are part of concerned problems. Theoretical and experimental methods of chemical thermodynamics, automated experimental databases are among discussed problems [ru

Statistical thermodynamics

International Nuclear Information System (INIS)

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

1987-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-02-15

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

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

International Nuclear Information System (INIS)

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

2017-01-01

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

Potential and flux field landscape theory. II. Non-equilibrium thermodynamics of spatially inhomogeneous stochastic dynamical systems

International Nuclear Information System (INIS)

Wu, Wei; Wang, Jin

2014-01-01

We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic and thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series

Calculation of thermodynamic properties using the random-phase approximation: alpha-N2

NARCIS (Netherlands)

Jansen, A.P.J.; Schoorl, R.

1988-01-01

The random-phase approximation (RPA) for molecular crystals is extended in order to calculate thermodynamic properties. A recursion formula for thermodynamic averages of products of mean-field excitation and deexcitation operators is derived. With this formula the thermodynamic average of any

Thermodynamic modeling of La2O3-SrO-Mn2O3-Cr2O3 for solid oxide fuel cell applications

DEFF Research Database (Denmark)

Povoden-Karadeniz, E.; Chen, Ming; Ivas, Toni

2012-01-01

The thermodynamic La–Sr–Mn–Cr–O oxide database is obtained as an extension of thermodynamic descriptions of oxide subsystems using the calculation of phase diagrams approach. Concepts of the thermodynamic modeling of solid oxide phases are discussed. Gibbs energy functions of SrCrO4, Sr2.67Cr2O8......, Sr2CrO4, and SrCr2O4 are presented, and thermodynamic model parameters of La–Sr–Mn–Chromite perovskite are given. Experimental solid solubilities and nonstoichiometries in La1xSrxCrO3d and LaMn1xCrxO3d are reproduced by the model. The presented oxide database can be used for applied computational...... thermodynamics of traditional lanthanum manganite cathode with Cr-impurities. It represents the fundament for extensions to higher orders, aiming on thermodynamic calculations in noble symmetric solid oxide fuel cells...

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.

Field validation of secondary data sources: a novel measure of representativity applied to a Canadian food outlet database.

Science.gov (United States)

Clary, Christelle M; Kestens, Yan

2013-06-19

Validation studies of secondary datasets used to characterize neighborhood food businesses generally evaluate how accurately the database represents the true situation on the ground. Depending on the research objectives, the characterization of the business environment may tolerate some inaccuracies (e.g. minor imprecisions in location or errors in business names). Furthermore, if the number of false negatives (FNs) and false positives (FPs) is balanced within a given area, one could argue that the database still provides a "fair" representation of existing resources in this area. Yet, traditional validation measures do not relax matching criteria, and treat FNs and FPs independently. Through the field validation of food businesses found in a Canadian database, this paper proposes alternative criteria for validity. Field validation of the 2010 Enhanced Points of Interest (EPOI) database (DMTI Spatial®) was performed in 2011 in 12 census tracts (CTs) in Montreal, Canada. Some 410 food outlets were extracted from the database and 484 were observed in the field. First, traditional measures of sensitivity and positive predictive value (PPV) accounting for every single mismatch between the field and the database were computed. Second, relaxed measures of sensitivity and PPV that tolerate mismatches in business names or slight imprecisions in location were assessed. A novel measure of representativity that further allows for compensation between FNs and FPs within the same business category and area was proposed. Representativity was computed at CT level as ((TPs +|FPs-FNs|)/(TPs+FNs)), with TPs meaning true positives, and |FPs-FNs| being the absolute value of the difference between the number of FNs and the number of FPs within each outlet category. The EPOI database had a "moderate" capacity to detect an outlet present in the field (sensitivity: 54.5%) or to list only the outlets that actually existed in the field (PPV: 64.4%). Relaxed measures of sensitivity and PPV

Thermodynamic modelling and in-situ neutron diffraction investigation of the (Ce + Mg + Zn) system

International Nuclear Information System (INIS)

Zhu, Zhijun; Gharghouri, Michael A.; Medraj, Mamoun; Lee, Soo Yeol; Pelton, Arthur D.

2016-01-01

Highlights: • All phase diagram and thermodynamic data critically assessed for the (Ce + Mg + Zn) system. • All phases described by optimized thermodynamic models. • In-situ neutron diffraction performed to identify phases and transition temperatures. • Assessments of other (RE + Mg + Zn) systems have been carried out simultaneously. • The final product is a thermodynamic database for multicomponent (Mg + RE + Zn) systems. - Abstract: All available phase diagram data for the (Ce + Mg + Zn) system were critically assessed. In-situ neutron diffraction (ND) experiments were performed on selected samples to identify phases and transition temperatures. A critical thermodynamic evaluation and optimization of the (Ce + Mg + Zn) system were carried out and model parameters for the thermodynamic properties of all phases were obtained. The phase transformation behaviour of selected samples was well resolved from the ND experiments and experimental data were used to refine the thermodynamic model parameters.

Experimental investigation and thermodynamic modeling of molybdenum and vanadium-containing carbide hardened iron-based alloys

International Nuclear Information System (INIS)

Cabrol, E.; Bellot, C.; Lamesle, P.; Delagnes, D.; Povoden-Karadeniz, E.

2013-01-01

Highlights: ► Improvement of a carbide selective extraction method. ► Determination of experimental data on the Fe–C–Cr–Mo–V system for carbides above 900 °C: crystallographic structures and compositions of precipitates, matrix composition. ► High molybdenum solubility in FCC carbides. ► Improvement of thermodynamic databases from experimental results. ► Validation of the optimized database with different compositions steels. -- Abstract: A technique for the microstructural study of steels, based on the use of matrix dissolution to collect the very low number density precipitates formed in martensitic steels, has been considerably improved. This technique was applied to two different grades of alloy, characterized by high nickel and cobalt contents and varying chromium, molybdenum and vanadium contents. The technique was implemented at temperatures ranging between 900 °C and 1000 °C, in order to accurately determine experimental data including the crystallographic structure and chemical composition of the carbides, the carbide solvus temperatures, and variations in the chemical composition of the matrix. These experimental investigations reveal that the solubility of molybdenum in FCC carbides can be very high. These results have been compared with the behavior predicted by computational thermodynamics, and used to evaluate and improve the thermodynamic Matcalc steel database. This upgraded database has been validated on three other steels with different chemical compositions, characterized by the same Fe–Cr–Mo–V–C system

Experimental investigation and thermodynamic modeling of molybdenum and vanadium-containing carbide hardened iron-based alloys

Energy Technology Data Exchange (ETDEWEB)

Cabrol, E., E-mail: ecabrol@mines-albi.fr [Institut Clément Ader, Mines Albi, Campus Jarlard, F-81013 Albi Cedex 09 (France); Aubert and Duval, BP1 F-63770 Les Ancizes (France); Bellot, C. [Institut Clément Ader, Mines Albi, Campus Jarlard, F-81013 Albi Cedex 09 (France); Aubert and Duval, BP1 F-63770 Les Ancizes (France); Lamesle, P.; Delagnes, D. [Institut Clément Ader, Mines Albi, Campus Jarlard, F-81013 Albi Cedex 09 (France); Povoden-Karadeniz, E. [Christian Doppler Laboratory for Early Stages of Precipitation, Vienna University of Technology, Favoritenstrasse 9-11, A-1040 Vienna (Austria)

2013-04-15

Highlights: ► Improvement of a carbide selective extraction method. ► Determination of experimental data on the Fe–C–Cr–Mo–V system for carbides above 900 °C: crystallographic structures and compositions of precipitates, matrix composition. ► High molybdenum solubility in FCC carbides. ► Improvement of thermodynamic databases from experimental results. ► Validation of the optimized database with different compositions steels. -- Abstract: A technique for the microstructural study of steels, based on the use of matrix dissolution to collect the very low number density precipitates formed in martensitic steels, has been considerably improved. This technique was applied to two different grades of alloy, characterized by high nickel and cobalt contents and varying chromium, molybdenum and vanadium contents. The technique was implemented at temperatures ranging between 900 °C and 1000 °C, in order to accurately determine experimental data including the crystallographic structure and chemical composition of the carbides, the carbide solvus temperatures, and variations in the chemical composition of the matrix. These experimental investigations reveal that the solubility of molybdenum in FCC carbides can be very high. These results have been compared with the behavior predicted by computational thermodynamics, and used to evaluate and improve the thermodynamic Matcalc steel database. This upgraded database has been validated on three other steels with different chemical compositions, characterized by the same Fe–Cr–Mo–V–C system.

Thermodynamic characterization of salt components for the Molten Salt Reactor Fuel - 15573

International Nuclear Information System (INIS)

Capelli, E.; Konings, R.J.M.; Benes, A.

2015-01-01

Molten fluoride salts are considered as primary candidates for nuclear fuel in the Molten Salt Reactor (MSR), one of the 6 generation IV nuclear reactor designs. In order to determine the safety limits and to access the properties of the potential fuel mixtures, thermodynamic studies are very important. This study is a combination of experimental work and thermodynamic modelling and focusses on the fluoride systems with alkaline and alkaline earth fluorides as matrix and ThF 4 , UF 4 and PuF 3 as fertile and fissile materials. The purification of the single components was considered as essential first step for the study of more complex systems and ternary phase diagrams were described using Differential Scanning Calorimetry (DSC) and drop calorimetry, which are used to measure phase transitions, enthalpy of mixing and heat capacity. In addition to the calorimetric techniques, Knudsen Effusion Mass Spectrometry (KEMS) and X-ray Diffraction (XRD) were used to collect data on vapour pressure and crystal structure of fluorides. The results are then coupled with thermodynamic modelling using the Calphad method for the assessment of the phase diagrams. A thermodynamic database describing the most important systems for MSR application has been developed and it has been used to optimize the fuel composition in view of the relevant properties such as melting temperature. A reliable database of thermodynamic properties of fluoride salts has been generated. It includes the key systems for the MSR fuel and it is very useful to predict the properties of the fuel

Thermodynamical and dynamical properties of charged BTZ black holes

Energy Technology Data Exchange (ETDEWEB)

Tang, Zi-Yu; Wang, Bin [Shanghai Jiao Tong University, Department of Physics and Astronomy, Center for Astronomy and Astrophysics, Shanghai (China); Zhang, Cheng-Yong [Peking University, Center for High-Energy Physics, Beijing (China); Kord Zangeneh, Mahdi [Shanghai Jiao Tong University, Department of Physics and Astronomy, Center for Astronomy and Astrophysics, Shanghai (China); Shahid Chamran University of Ahvaz, Physics Department, Faculty of Science, Ahvaz (Iran, Islamic Republic of); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM)-Maragha, P. O. Box: 55134-441, Maragha (Iran, Islamic Republic of); Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of); Saavedra, Joel [Pontificia Universidad Catolica de Valparaiso, Instituto de Fisica, Valparaiso (Chile)

2017-06-15

We investigate the spacetime properties of BTZ black holes in the presence of the Maxwell field and Born-Infeld field and find rich properties in the spacetime structures when the model parameters are varied. Employing Landau-Lifshitz theory, we examine the thermodynamical phase transition in the charged BTZ black holes. We further study the dynamical perturbation in the background of the charged BTZ black holes and find different properties in the dynamics when the thermodynamical phase transition occurs. (orig.)

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

Science.gov (United States)

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

2017-06-01

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

Critical thermodynamic evaluation and optimization of the Fe–B, Fe–Nd, B–Nd and Nd–Fe–B systems

International Nuclear Information System (INIS)

Van Ende, Marie-Aline; Jung, In-Ho

2013-01-01

Highlights: ► Complete critical evaluation of all available phase diagram and thermodynamic data for the Fe–Nd–B system for the first time. ► Thermodynamic database of optimized model parameters has been developed. ► Gibbs energies of binary and ternary solid and liquid phases were properly described. ► All reliable thermodynamic and phase diagram data were properly reproduced. ► Liquidus projection of the Fe–Nd–B system is properly predicted for the first time. - Abstract: All experimental data on phase equilibria and thermodynamic properties of the Fe–B, Fe–Nd and Nd–B binary and Fe–Nd–B ternary systems in literature were reviewed and critically examined. A set of optimized model parameters for all solid stoichiometric compounds, solid solutions and liquid phase was built to reproduce all available reliable thermodynamic properties and phase diagram data within experimental error limits. The solid solutions were modeled using the Compound Energy Formalism. The Modified Quasichemical Model in the pair approximation was used to describe the thermodynamic properties of the liquid solution accurately. The database of the model parameters can be used, along with the software for Gibbs energy minimization, to calculate any type of phase diagram section. Unexplored liquidus projection of the Fe–Nd–B ternary system was predicted from the thermodynamic models and optimized parameters.

M4FT-15LL0806062-LLNL Thermodynamic and Sorption Data FY15 Progress Report

Energy Technology Data Exchange (ETDEWEB)

Zavarin, M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Wolery, T. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2015-08-31

This progress report (Milestone Number M4FT-15LL0806062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within Work Package Number FT-15LL080606. 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 physicochemical 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.

Generalized second law of thermodynamic in modified teleparallel theory

Energy Technology Data Exchange (ETDEWEB)

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

2017-07-15

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

Generalized second law of thermodynamic in modified teleparallel theory

International Nuclear Information System (INIS)

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

2017-01-01

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

Thermodynamics of hairy black holes in Lovelock gravity

Science.gov (United States)

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

2017-02-01

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

Thermodynamic properties of pressurized PH3 superconductor

Science.gov (United States)

Koka, S.; Rao, G. Venugopal

2018-05-01

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

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.

Thermodynamical stability for a perfect fluid

Energy Technology Data Exchange (ETDEWEB)

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

2017-12-15

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

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

International Nuclear Information System (INIS)

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

2010-01-01

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

From Field to Laboratory: A New Database Approach for Linking Microbial Field Ecology with Laboratory Studies

Science.gov (United States)

Bebout, Leslie; Keller, R.; Miller, S.; Jahnke, L.; DeVincenzi, D. (Technical Monitor)

2002-01-01

The Ames Exobiology Culture Collection Database (AECC-DB) has been developed as a collaboration between microbial ecologists and information technology specialists. It allows for extensive web-based archiving of information regarding field samples to document microbial co-habitation of specific ecosystem micro-environments. Documentation and archiving continues as pure cultures are isolated, metabolic properties determined, and DNA extracted and sequenced. In this way metabolic properties and molecular sequences are clearly linked back to specific isolates and the location of those microbes in the ecosystem of origin. Use of this database system presents a significant advancement over traditional bookkeeping wherein there is generally little or no information regarding the environments from which microorganisms were isolated. Generally there is only a general ecosystem designation (i.e., hot-spring). However within each of these there are a myriad of microenvironments with very different properties and determining exactly where (which microenvironment) a given microbe comes from is critical in designing appropriate isolation media and interpreting physiological properties. We are currently using the database to aid in the isolation of a large number of cyanobacterial species and will present results by PI's and students demonstrating the utility of this new approach.

Thermodynamics in modified Brans-Dicke gravity with entropy corrections

Energy Technology Data Exchange (ETDEWEB)

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

2018-01-15

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

Thermodynamics in modified Brans-Dicke gravity with entropy corrections

International Nuclear Information System (INIS)

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

2018-01-01

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

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

International Nuclear Information System (INIS)

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

2012-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2012-11-10

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

Thermodynamic re-assessment of the Pu–U system and its application to the ternary Pu–U–Ga system

Energy Technology Data Exchange (ETDEWEB)

Perron, A., E-mail: perron1@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Turchi, P.E.A.; Landa, A.; Söderlind, P. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Ravat, B.; Oudot, B.; Delaunay, F. [CEA-Centre de Valduc, 21120 Is sur Tille (France); Kurata, M. [JAEA, Nucl. Sci. and Engn. Directorate, Tokai, Ibaraki 3191195 (Japan)

2014-11-15

Highlights: • The ab initio aided CALPHAD assessment of the Pu–U system has been realized. • The Pu–U–Ga thermodynamic database has been developed. • The δ-phase (fcc) of the Pu–U–Ga system is stabilized by Ga. • The stability of the complex η and ζ phases is promoted by U in the Pu–U–Ga system. - Abstract: Phase diagram and thermodynamic properties of the Plutonium–Uranium (Pu–U) system have been successfully re-assessed using the CALPHAD method with input from ab initio electronic-structure calculations for the bcc phase (γ-U, ∊-Pu). Results and methodology are discussed and compared with previous assessments. In addition, the already assessed Pu–Ga (Gallium) and U–Ga data are combined to build the Pu–U–Ga thermodynamic database. The predictions made using this database indicate that a small amount of U impacts the (δ-Pu) Pu–Ga phase stability by precipitating the complicated η and ζ phases that exist in the Pu–U system. Finally, the present investigation provides guidelines for further experimental studies.

Thermodynamics

CERN Document Server

Fermi, Enrico

1956-01-01

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

On black hole thermodynamics with a momentum relaxation

International Nuclear Information System (INIS)

Park, Chanyong

2016-01-01

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

Thermodynamics of hairy black holes in Lovelock gravity

Energy Technology Data Exchange (ETDEWEB)

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

2017-02-14

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

Predictions of titanium alloy properties using thermodynamic modeling tools

Science.gov (United States)

Zhang, F.; Xie, F.-Y.; Chen, S.-L.; Chang, Y. A.; Furrer, D.; Venkatesh, V.

2005-12-01

Thermodynamic modeling tools have become essential in understanding the effect of alloy chemistry on the final microstructure of a material. Implementation of such tools to improve titanium processing via parameter optimization has resulted in significant cost savings through the elimination of shop/laboratory trials and tests. In this study, a thermodynamic modeling tool developed at CompuTherm, LLC, is being used to predict β transus, phase proportions, phase chemistries, partitioning coefficients, and phase boundaries of multicomponent titanium alloys. This modeling tool includes Pandat, software for multicomponent phase equilibrium calculations, and PanTitanium, a thermodynamic database for titanium alloys. Model predictions are compared with experimental results for one α-β alloy (Ti-64) and two near-β alloys (Ti-17 and Ti-10-2-3). The alloying elements, especially the interstitial elements O, N, H, and C, have been shown to have a significant effect on the β transus temperature, and are discussed in more detail herein.

The thermodynamic assessment of the Au–In–Ga system

Energy Technology Data Exchange (ETDEWEB)

Ghasemi, M., E-mail: masoomeh.ghasemi@ftf.lth.se [Solid State Physics, Lund University, Box 118, SE-22100 Lund (Sweden); Sundman, B., E-mail: bo.sundman@gmail.com [INSTN-CEA Saclay, 91191 Gif sur Yvette (France); Fries, S.G., E-mail: suzana.g.fries@ruhr-uni-bochum.de [ICAMS, Interdisciplinary Centre for Advanced Materials Simulation, Ruhr Universitaet Bochum 44801, Bochum (Germany); Johansson, J., E-mail: jonas.johansson@ftf.lth.se [Solid State Physics, Lund University, Box 118, SE-22100 Lund (Sweden)

2014-07-05

Highlights: • The first thermodynamic assessment of the Au–In–Ga system has been presented. • Based on recent experimental results, a self-consistent database has been obtained. • A diagram of monovariant lines was calculated and invariant reactions were defined. • An isothermal section at 280 °C and two isoplethal sections were calculated. • Good agreement between the calculations and experimental results was achieved. - Abstract: The Au–In–Ga ternary phase diagram is of importance for understanding the involved thermodynamic processes during the growth of Au-seeded III–V heterostructure nanowires containing In and Ga (e.g. Au-seeded InAs/GaAs nanowires). In this work the Au–In–Ga system has been thermodynamically modeled using the CALPHAD technique based on a recent experimental investigation of the phase equilibria in the system. As a result, a set of self-consistent interaction parameters have been optimized that can reproduce most of the experimental results.

Introduction to the thermodynamic Bethe ansatz

Science.gov (United States)

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.

Blending Education and Polymer Science: Semiautomated Creation of a Thermodynamic Property Database

Science.gov (United States)

Tchoua, Roselyne B.; Qin, Jian; Audus, Debra J.; Chard, Kyle; Foster, Ian T.; de Pablo, Juan

2016-01-01

Structured databases of chemical and physical properties play a central role in the everyday research activities of scientists and engineers. In materials science, researchers and engineers turn to these databases to quickly query, compare, and aggregate various properties, thereby allowing for the development or application of new materials. The…

Applications of thermodynamic calculations to Mg alloy design: Mg-Sn based alloy development

International Nuclear Information System (INIS)

Jung, In-Ho; Park, Woo-Jin; Ahn, Sang Ho; Kang, Dae Hoon; Kim, Nack J.

2007-01-01

Recently an Mg-Sn based alloy system has been investigated actively in order to develop new magnesium alloys which have a stable structure and good mechanical properties at high temperatures. Thermodynamic modeling of the Mg-Al-Mn-Sb-Si-Sn-Zn system was performed based on available thermodynamic, phase equilibria and phase diagram data. Using the optimized database, the phase relationships of the Mg-Sn-Al-Zn alloys with additions of Si and Sb were calculated and compared with their experimental microstructures. It is shown that the calculated results are in good agreement with experimental microstructures, which proves the applicability of thermodynamic calculations for new Mg alloy design. All calculations were performed using FactSage thermochemical software. (orig.)

Thermodynamics in f(T Gravity with Nonminimal Coupling to Matter

Directory of Open Access Journals (Sweden)

Tahereh Azizi

2017-01-01

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

Biochemical thermodynamics: applications of Mathematica.

Science.gov (United States)

Alberty, Robert A

2006-01-01

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

THERMODYNAMICS USED IN ENVIRONMENTAL ENGINEERING

Science.gov (United States)

Thermodynamics is a science in which energy transformations are studied as well as their relationships to the changes in the chemical properties of a system. It is the fundamental basis of many engineering fields. The profession of environmental engineering is no exception. In pa...

Statistical thermodynamics

International Nuclear Information System (INIS)

Lim, Gyeong Hui

2008-03-01

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

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

International Nuclear Information System (INIS)

1966-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

NONE

1966-02-15

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

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

Energy Technology Data Exchange (ETDEWEB)

NONE

1966-01-15

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

Cyanide and antimony thermodynamic database for the aqueous species and solids for the EPA-MINTEQ geochemical code

International Nuclear Information System (INIS)

Sehmel, G.A.

1989-05-01

Thermodynamic data for aqueous species and solids that contain cyanide and antimony were tabulated from several commonly accepted, published sources of thermodynamic data and recent journal article. The review does not include gases or organic complexes of either antimony or cyanide, nor does the review include the sulfur compounds of cyanide. The basic thermodynamic data, ΔG/sub f,298//sup o/, ΔH/sub f,298//sup o/, and S/sub f//sup o/ values, were chosen to represent each solid phase and aqueous species for which data were available in the appropriate standard state. From these data the equilibrium constants (log K/sub r,298//sup o/) and enthalpies of reaction (ΔH/sub r,298//sup o/) at 298 K (25/degree/C) were calculated for reactions involving the formation of these aqueous species and solids from the basic components. 34 refs., 14 tabs

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.

Thermodynamic and Quantum Thermodynamic Analyses of Brownian Movement

OpenAIRE

Gyftopoulos, Elias P.

2006-01-01

Thermodynamic and quantum thermodynamic analyses of Brownian movement of a solvent and a colloid passing through neutral thermodynamic equilibrium states only. It is shown that Brownian motors and E. coli do not represent Brownian movement.

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

Energy Technology Data Exchange (ETDEWEB)

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

2010-08-27

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

Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer

Directory of Open Access Journals (Sweden)

Ying Jiang

2017-02-01

Full Text Available This paper presents a theoretical formalism for describing systems of semiflexible polymers, which can have density variations due to finite compressibility and exhibit an isotropic-nematic transition. The molecular architecture of the semiflexible polymers is described by a continuum wormlike-chain model. The non-bonded interactions are described through a functional of two collective variables, the local density and local segmental orientation tensor. In particular, the functional depends quadratically on local density-variations and includes a Maier–Saupe-type term to deal with the orientational ordering. The specified density-dependence stems from a free energy expansion, where the free energy of an isotropic and homogeneous homopolymer melt at some fixed density serves as a reference state. Using this framework, a self-consistent field theory is developed, which produces a Helmholtz free energy that can be used for the calculation of the thermodynamics of the system. The thermodynamic properties are analysed as functions of the compressibility of the model, for values of the compressibility realizable in mesoscopic simulations with soft interactions and in actual polymeric materials.

The physical basis of thermodynamics with applications to chemistry

CERN Document Server

Richet, Pascal

2001-01-01

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

Thermodynamic data for predicting concentrations of Pu(III), Am(III), and Cm(III) in geologic environments

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)

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

Thermodynamic Calculations of Ternary Polyalcohol and Amine Phase Diagrams for Thermal Energy Storage Materials

Science.gov (United States)

Shi, Renhai

Organic polyalcohol and amine globular molecular crystal materials as phase change materials (PCMs) such as Pentaglycerine (PG-(CH3)C(CH 2OH)3), Tris(hydroxymethyl)aminomethane (TRIS-(NH2)C(CH 2OH)3), 2-amino-2methyl-1,3-propanediol (AMPL-(NH2)(CH3)C(CH2OH)2), and neopentylglycol (NPG-(CH3)2C(CH2OH) 2) can be considered to be potential candidates for thermal energy storage (TES) applications such as waste heat recovery, solar energy utilization, energy saving in buildings, and electronic device management during heating or cooling process in which the latent heat and sensible heat can be reversibly stored or released through solid state phase transitions over a range of temperatures. In order to understand the polymorphism of phase transition of these organic materials and provide more choice of materials design for TES, binary systems have been studied to lower the temperature of solid-state phase transition for the specific application. To our best knowledge, the study of ternary systems in these organic materials is limited. Based on this motivation, four ternary systems of PG-TRIS-AMPL, PG-TRIS-NPG, PG-AMPL-NPG, and TRIS-AMPL-NPG are proposed in this dissertation. Firstly, thermodynamic assessment with CALPHAD method is used to construct the Gibbs energy functions into thermodynamic database for these four materials based on available experimental results from X-Ray Diffraction (XRD) and Differential Scanning Calorimetry (DSC). The phase stability and thermodynamic characteristics of these four materials calculated from present thermodynamic database with CALPHAD method can match well the present experimental results from XRD and DSC. Secondly, related six binary phase diagrams of PG-TRIS, PG-AMPL, PG-NPG, TRIS-AMPL, TRIS-NPG, and AMPL-NPG are optimized with CALPHAD method in Thermo-Calc software based on available experimental results, in which the substitutional model is used and excess Gibbs energy is expressed with Redlich-Kister formalism. The

Effects of food processing on the thermodynamic and nutritive value of foods: literature and database survey.

Science.gov (United States)

Prochaska, L J; Nguyen, X T; Donat, N; Piekutowski, W V

2000-02-01

One of the goals of our society is to provide adequate nourishment for the general population of humans. In the strictness sense, the foodstuffs which we ingest are bundles of thermodynamic energy. In our post-industrial society, food producers provide society with the bioenergetic content of foods, while stabilizing the food in a non-perishable form that enables the consumer to access foods that are convenient and nutritious. As our modern society developed, the processing of foodstuffs increased to allow consumers flexibility in their choice in which foods to eat (based on nutritional content and amount of post-harvest processing). The thermodynamic energy content of foodstuffs is well documented in the literature by the use of bomb calorimetry measurements. Here, we determine the effects of processing (in most cases by the application of heat) on the thermodynamic energy content of foods in order to investigate the role of processing in daily nutritional needs. We also examine which processing procedures affect the nutritive quality (vitamin and mineral content) and critically assess the rational, advantages and disadvantages of additives to food. Finally, we discuss the role of endogenous enzymes in foods not only on the nutritive quality of the food but also on the freshness and flavor of the food. Our results show that a significant decrease in thermodynamic energy content occurs in fruits, vegetables, and meat products upon processing that is independent of water content. No significant change in energy content was observed in cereals, sugars, grains, fats and oils, and nuts. The vitamin content of most foods was most dramatically decreased by canning while smaller effects were observed upon blanching and freezing. We found that most food additives had very little effect on thermodynamic energy content due to their presence in minute quantities and that most were added to preserve the foodstuff or supplement its vitamin content. The endogenous food enzymes

Basic Thermodynamics

International Nuclear Information System (INIS)

Duthil, P

2014-01-01

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

Basic Thermodynamics

Energy Technology Data Exchange (ETDEWEB)

Duthil, P [Orsay, IPN (France)

2014-07-01

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

Experimental thermodynamics experimental thermodynamics of non-reacting fluids

CERN Document Server

Neindre, B Le

2013-01-01

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

Thermodynamics of Horndeski black holes with non-minimal derivative coupling

Energy Technology Data Exchange (ETDEWEB)

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

2016-11-15

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

Thermodynamics of Horndeski black holes with non-minimal derivative coupling

International Nuclear Information System (INIS)

Miao, Yan-Gang; Xu, Zhen-Ming

2016-01-01

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

Development of thermodynamic databases and geochemical/transport models for prediction of long-term radionuclide migration (Germany)

International Nuclear Information System (INIS)

Kienzler, B.

2000-01-01

The isolation capacity of a repository system for radionuclides is described by geochemical modeling. The models for interpretation of experimental findings and for long-term extrapolation of experimental results are based on thermodynamic approaches. The geochemical models include dissolution reactions of waste forms, the evolution of the geochemical milieu, interactions of radionuclides with constituents of the groundwater (brines) and the precipitation of new solid phases. Reliable thermodynamic data, understanding of radionuclide complexation in aqueous multi-electrolyte solutions at the relevant ionic strength and knowledge on the formation of pure and mixed solids and on sorption processes are urgently needed for such model calculations. (author)

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

Thermodynamics aspects of noise-induced phase synchronization.

Science.gov (United States)

Pinto, Pedro D; Oliveira, Fernando A; Penna, André L A

2016-05-01

In this article, we present an approach for the thermodynamics of phase oscillators induced by an internal multiplicative noise. We analytically derive the free energy, entropy, internal energy, and specific heat. In this framework, the formulation of the first law of thermodynamics requires the definition of a synchronization field acting on the phase oscillators. By introducing the synchronization field, we have consistently obtained the susceptibility and analyzed its behavior. This allows us to characterize distinct phases in the system, which we have denoted as synchronized and parasynchronized phases, in analogy with magnetism. The system also shows a rich complex behavior, exhibiting ideal gas characteristics for low temperatures and susceptibility anomalies that are similar to those present in complex fluids such as water.

Thermodynamics aspects of noise-induced phase synchronization

Science.gov (United States)

Pinto, Pedro D.; Oliveira, Fernando A.; Penna, André L. A.

2016-05-01

In this article, we present an approach for the thermodynamics of phase oscillators induced by an internal multiplicative noise. We analytically derive the free energy, entropy, internal energy, and specific heat. In this framework, the formulation of the first law of thermodynamics requires the definition of a synchronization field acting on the phase oscillators. By introducing the synchronization field, we have consistently obtained the susceptibility and analyzed its behavior. This allows us to characterize distinct phases in the system, which we have denoted as synchronized and parasynchronized phases, in analogy with magnetism. The system also shows a rich complex behavior, exhibiting ideal gas characteristics for low temperatures and susceptibility anomalies that are similar to those present in complex fluids such as water.

Thermodynamic Critical Field and Superconducting Fluctuation of Vortices for High Temperature Cuprate Superconductor: La-214

International Nuclear Information System (INIS)

Yung Moo Huh

2001-01-01

Thermodynamics has been studied systematically for the high temperature cuprate superconductor La 2-x Sr x CuO 4-δ , La-214, in the entire superconductive region from strongly underdoped to strongly overdoped regimes. Magnetization studies with H(parallel)c have been made in order to investigate the changes in free energy of the system as the number of carriers is reduced. Above the superconducting transition temperature, the normal-state magnetization exhibits a two-dimensional Heisenberg antiferromagnetic behavior. Below T c , magnetization data are thermodynamically reversible over large portions of the H-T plane, so the free energy is well defined in these regions. As the Sr concentration is varied over the wide range from 0.060 (strongly underdoped) to 0.234 (strongly overdoped), the free energy change goes through a maximum at the optimum doped in a manner similar to the T c0 vs. x curve. The density of states, N(0), remains nearly constant in the overdoped and optimum doped regimes, taking a broad maximum around x = 0.188, and then drops abruptly towards zero in the underdoped regime. The La 2-x Sr x CuO 4 (La-214) system displays the fluctuating vortex behavior with the characteristic of either 2D or 3D fluctuations as indicated by clearly identifiable crossing points T* close to T c . The dimensional character of the fluctuations depends on both applied magnetic fields and the density of charge carriers. The dimensional crossover from 2D to 3D occurs in the strongly underdoped regime when the c-axis coherence distance ζ c becomes comparable to the spacing between adjacent CuO 2 layers s at sufficiently high magnetic fields near H c2

Thermodynamic Critical Field and Superconducting Fluctuation of Vortices for High Temperature Cuprate Superconductor: La-214

International Nuclear Information System (INIS)

Finnemore, Douglas K.

2001-01-01

Thermodynamics has been studied systematically for the high temperature cuprate superconductor La 2-x Sr x CuO 4-δ , La-214, in the entire superconductive region from strongly underdoped to strongly overdoped regimes. Magnetization studies with H (parallel) c have been made in order to investigate the changes in free energy of the system as the number of carriers is reduced. Above the superconducting transition temperature, the normal-state magnetization exhibits a two-dimensional Heisenberg antiferromagnetic behavior. Below T c , magnetization data are thermodynamically reversible over large portions of the H-T plane, so the free energy is well defined in these regions. As the Sr concentration is varied over the wide range from 0.060 (strongly underdoped) to 0.234 (strongly overdoped), the free energy change goes through a maximum at the optimum doped in a manner similar to the T c0 vs. x curve. The density of states, N(0), remains nearly constant in the overdoped and optimum doped regimes, taking a broad maximum around x = 0.188, and then drops abruptly towards zero in the underdoped regime. The La 2-x Sr x CuO 4 (La-214) system displays the fluctuating vortex behavior with the characteristic of either 2D or 3D fluctuations as indicated by clearly identifiable crossing points T* close to T c . The dimensional character of the fluctuations depends on both applied magnetic fields and the density of charge carriers. The dimensional crossover from 2D to 3D occurs in the strongly underdoped regime when the c-axis coherence distance ξ c becomes comparable to the spacing between adjacent CuO 2 layers s at sufficiently high magnetic field near H c2

Risk assessment of exposure to mechanical vibrations: comparison between field measurements and use of databases

International Nuclear Information System (INIS)

Monica, L.; Nataletti, P.; Vignali, G.

2008-01-01

Despite continuous technological progress with a view to guaranteeing workers' safety and health, there are still many hazardous situations to workers' health when using industrial equipment; exposure to mechanical vibrations may definitely be included among these situations. Many researches have shown that the widespread use of various vibrating tools in the industrial, agricultural and forestry fields, such as vehicles and machinery in the workplace, are a source of vibration disorders or the worsening of pre-existing symptoms.The aim of this paper is to present a comparison between the two types of risk assessment currently provided for by the law: direct field measurements and database support. We will identify the advantages and operational limitations involved in the use of databases through the results of direct field measurements assessing the risk derived from vibrations in a typical engineering company in the mineral waters and beverages industry. As a result, this research can represent a functional reference for risk assessments of vibration exposure in individual companies

A study in cosmology and causal thermodynamics

International Nuclear Information System (INIS)

Oliveira, H.P. de.

1986-01-01

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

Thermodynamic volume and the extended Smarr relation

Energy Technology Data Exchange (ETDEWEB)

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

2017-04-10

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

Surface thermodynamics

International Nuclear Information System (INIS)

Garcia-Moliner, F.

1975-01-01

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

Black Hole Thermodynamics in an Undergraduate Thermodynamics Course.

Science.gov (United States)

Parker, Barry R.; McLeod, Robert J.

1980-01-01

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

Quantum Thermodynamics at Strong Coupling: Operator Thermodynamic Functions and Relations

Directory of Open Access Journals (Sweden)

Jen-Tsung Hsiang

2018-05-01

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

Thermodynamic tables to accompany Modern engineering thermodynamics

CERN Document Server

Balmer, Robert T

2011-01-01

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

Thermodynamic assessment of the LiF-NaF-ThF4-UF4 system

International Nuclear Information System (INIS)

Benes, O.; Beilmann, M.; Konings, R.J.M.

2010-01-01

A thermodynamic assessment of the LiF-NaF-ThF 4 -UF 4 system is presented in this study. The binary phase diagrams are optimized based on the known experimental data and the excess Gibbs energies of liquid and solid solutions are described using a modified quasi chemical model and polynomial formalism respectively. The higher order systems are extrapolated according to asymmetric Toop mathematical formalism. Based on the developed thermodynamic database the fuel composition of the molten salt fast reactor is optimized. In total three different fuel compositions are identified. Properties of these fuel compositions such as melting point, vapour pressure and the boiling temperature are derived from the obtained thermodynamic assessment and are presented in this study.

Thermodynamics of spin ice in staggered and direct (along the [111] axis) fields in the cluster approximation

Energy Technology Data Exchange (ETDEWEB)

Zinenko, V. I., E-mail: zvi@iph.krasn.ru; Pavlovskii, M. S. [Russian Academy of Sciences, Kirensky Institute of Physics, Siberian Branch (Russian Federation)

2017-02-15

We have analyzed the low-temperature thermodynamic properties of spin ice in the staggered and direct (acting along the [111] axis) fields for rare-earth oxides with the chalcolamprite structure and general formula Re{sub 2}{sup 3+}Me{sub 2}{sup 4+}O{sub 7}{sup 2-}. Calculations have been performed in the cluster approximation. The results have been compared with experimental temperature dependences of heat capacity and entropy for Dy{sub 2}Ti{sub 2}O{sub 7} compound for different values of the external field in the [111] direction. The experimental data and calculated results have also been compared for the Pr{sub 2}Ru{sub 2}O{sub 7} compound with the antiferromagnetic ordering of magnetic moments of ruthenium ions, which gives rise to the staggered field acting on the system of rare-earth ions. The calculated temperature dependences of heat capacity and entropy are in good agreement with experimental data.

Thermodynamic modelling of bentonite-groundwater interaction and implications for near field chemistry in a repository for spent fuel

International Nuclear Information System (INIS)

Wanner, H.; Wersin, P.; Sierro, N.

1992-11-01

Predictions of near field geochemistry are made using a thermodynamic model for bentonite/ground interaction. This model is a refinement and extension of the model developed by the senior author. It is based on recent experiments performed at high solid/water ratio and adapted to the Swedish type of HLW repository design. Thus, from the obtained experimental results on solution composition, the model includes chemical reactions resulting from both the impurities and the main clay fraction within the bentonite. Ion exchange reactions are treated both with and without the contribution of edge sites. Due to its thermodynamic basis, the model exhibits prediction capability over a wide range of conditions in terms of solid/water ratio. The modelling of repository conditions implies, due to the lack of experimental information, simplifications with regard to thermodynamic properties of the bentonite. This mainly involves the non-consideration of the temperature effects and of the acid/base properties of the solid. Nevertheless, our results yield insight into important processes affecting porewater chemistry. Thus, the model suggests that proton exchange reactions may exert a strong control on calcite dissolution within highly compacted bentonite. Estimations of chemical changes over time in the bentonite were done in the basis of a mixing tank model. These results indicate transformation of Na-bentonite to Ca-bentonite over time. The extent of this process, however, critically depends on the amount of carbonate present in the bentonite. (authors) (34 refs.)

Continuum Thermodynamics - Part II: Applications and Examples

Science.gov (United States)

Albers, Bettina; Wilmanski, Krzysztof

The intention by writing Part II of the book on continuum thermodynamics was the deepening of some issues covered in Part I as well as a development of certain skills in dealing with practical problems of oscopic processes. However, the main motivation for this part is the presentation of main facets of thermodynamics which appear when interdisciplinary problems are considered. There are many monographs on the subjects of solid mechanics and thermomechanics, on fluid mechanics and on coupled fields but most of them cover only special problems in great details which are characteristic for the chosen field. It is rather seldom that relations between these fields are discussed. This concerns, for instance, large deformations of the skeleton of porous materials with diffusion (e.g. lungs), couplings of deformable particles with the fluid motion in suspensions, couplings of adsorption processes and chemical reactions in immiscible mixtures with diffusion, various multi-component aspects of the motion, e.g. of avalanches, such as segregation processes, etc...

Nonequilibrium thermodynamics of dilute polymer solutions in flow.

Science.gov (United States)

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

2014-11-07

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

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.

Phase-field modeling of Mn-Ni-Si precipitate behavior on the bcc-Fe matrix

International Nuclear Information System (INIS)

Chang, Kun Ok; Kwon, Jun Hyun

2016-01-01

The formation of Mn-Ni-Si precipitate (hereafter MNS precipitate) is widely accepted by one of the main reasons of late stage hardening and embrittlement of Reactor Pressure Vessel (RPV) during nuclear power plant (NPP) operation. Since MNS precipitate is not considered in current regulatory model, this late stage hardening can be a limiting factor for life extension of nuclear power plants up to 80 or more years. The stability of the MNS precipitate was investigated from the thermodynamic view point and they concluded that MNS precipitate is a stable phase even with very little Cu contents, and they assessed UW1 thermodynamic database which can predict the thermodynamic stability of MNS precipitate at operating temperature of NPP ( ∼ 290 .deg. C). Based on the non-classical nucleation theory, we performed the phase-field modeling of nucleation and growth of MNS precipitate. The microstructure evolution of Mn-Ni-Cu precipitate has been simulated using the phase-field method and their approaches are focused on a role of the Cu contents. Also, a role of the interstitial loop on the nucleation and growth kinetics of MNS precipitate was analyzed.

Application of the thermodynamic extremal principle to phase-field modeling of non-equilibrium solidification in multi-component alloys

International Nuclear Information System (INIS)

Zhang, Xiao; Wang, Haifeng; Kuang, Wangwang; Zhang, Jianbao

2017-01-01

Modeling of non-equilibrium solidification in multi-component alloys is of singular importance in microstructure control, which however owing to the complex systems with complex additional constraints is still an open problem. In this work, the thermodynamic extremal principle was applied to solve the complex additional constraints self-consistently in thermodynamics. Consequently, short-range solute redistribution and long-range solute diffusion that share the same mobility are integrated naturally into the solute diffusion equations, thus avoiding the introduction of additional kinetic coefficients (e.g. interface permeability) to describe solute redistribution. Application to the non-equilibrium solidification of Al-Si-Cu alloys shows that anomalous solute trapping and anomalous solute profiles within the diffuse interface could occur, thus highlighting the important effect of the interaction among the component elements on the interface kinetics. The current phase-field model might be preferred for simulations not only because of its simplest form of evolution equations but also its feasibility to increase the simulation efficiency by the “thin interface limit” analysis.

Extended thermodynamics

CERN Document Server

Müller, Ingo

1993-01-01

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

Local thermodynamics of a magnetized, anisotropic plasma

International Nuclear Information System (INIS)

Hazeltine, R. D.; Mahajan, S. M.; Morrison, P. J.

2013-01-01

An expression for the internal energy of a fluid element in a weakly coupled, magnetized, anisotropic plasma is derived from first principles. The result is a function of entropy, particle density and magnetic field, and as such plays the role of a thermodynamic potential: it determines in principle all thermodynamic properties of the fluid element. In particular it provides equations of state for the magnetized plasma. The derivation uses familiar fluid equations, a few elements of kinetic theory, the MHD version of Faraday's law, and certain familiar stability and regularity conditions.

Consideration on thermodynamic data for predicting solubility and chemical species of elements in groundwater. Part 2: Np, Pu

International Nuclear Information System (INIS)

Yamaguchi, Tetsuji

2000-11-01

The solubility determines the release of a radionuclide from waste form and is used as a source term in radionuclide migration analysis in performance assessment of radioactive waste repository. Complexations of the radionuclide by ligands in groundwater affect the interaction between radionuclides and geologic media, thus affect their migration behavior. It is essential to estimate the solubility and to predict the chemical species for the radionuclide based on thermodynamic data. The thermodynamic data of aqueous species and compounds were reviewed and compiled for Np and Pu. Thermodynamic data were reviewed with emphasis on the hydrolysis and carbonate complexation that can dominate the speciation in groundwater. Thermodynamic data for other species were selected based on existing databases. Thermodynamic data for other important elements are under investigation, thus shown in an appendix for temporary use. (author)

Quality improvements of thermodynamic data applied to corium interactions for severe accident modelling in SARNET2

Czech Academy of Sciences Publication Activity Database

Bakardjieva, Snejana; Barrachin, M.; Bechta, S.; Bezdička, Petr; Bottomley, D.; Brissoneau, L.; Cheynet, B.; Dugne, O.; Fischer, E.; Fischer, M.; Gusarov, V.; Journeau, C.; Khabensky, V.; Kiselová, M.; Manara, D.; Piluso, P.; Sheindlin, M.; Tyrpekl, V.; Wiss, T.

2014-01-01

Roč. 74, SI (2014), s. 110-124 ISSN 0306-4549 Institutional support: RVO:61388980 Keywords : Corium * Severe accidents * Thermodynamic database Subject RIV: CA - Inorganic Chemistry Impact factor: 0.960, year: 2014

Black rings and the physical process version of the first law of thermodynamics

International Nuclear Information System (INIS)

Rogatko, Marek

2005-01-01

We consider the problem of the physical process version of the first law of black ring thermodynamics in n-dimensional Einstein gravity with additional (p+1)-form field strength and dilaton fields. The first order variations of mass, angular momentum and local charge for black ring are derived. From them we prove the physical process version of the first law of thermodynamic for stationary black rings

Thermodynamics and kinetics of phase transformation in intercalation battery electrodes - phenomenological modeling

Energy Technology Data Exchange (ETDEWEB)

Lai Wei, E-mail: laiwei@msu.ed [Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824 (United States); Ciucci, Francesco [Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences, University of Heidelberg, INF 368 D - 69120 Heidelberg (Germany)

2010-12-15

Thermodynamics and kinetics of phase transformation in intercalation battery electrodes are investigated by phenomenological models which include a mean-field lattice-gas thermodynamic model and a generalized Poisson-Nernst-Planck equation set based on linear irreversible thermodynamics. The application of modeling to a porous intercalation electrode leads to a hierarchical equivalent circuit with elements of explicit physical meanings. The equivalent circuit corresponding to the intercalation particle of planar, cylindrical and spherical symmetry is reduced to a diffusion equation with concentration dependent diffusivity. The numerical analysis of the diffusion equation suggests the front propagation behavior during phase transformation. The present treatment is also compared with the conventional moving boundary and phase field approaches.

Thermodynamic data for predicting concentrations of Th(IV), U(IV), Np(IV), and Pu(IV) in geologic environments

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)

Development of a Knowledge Base of Ti-Alloys From First-Principles and Thermodynamic Modeling

Science.gov (United States)

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

Thermodynamics of nanoadsorption from solution: Theoretical and experimental research

International Nuclear Information System (INIS)

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

2015-01-01

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

Qualification of Thermodynamic Data for Geochemical Modeling of Mineral-Water Interactions in Dilute Systems

International Nuclear Information System (INIS)

T. J. Wolery; C.F. Jove-Colon

2004-01-01

The purpose of this analysis report is to qualify the thermochemical database data0.ymp.R2 (DTN: MO0302SPATHDYN.000 [DIRS 161756], qualified by this report) and supporting calculations (DTNs: MO0302SPATHDYN.001 [DIRS 161886], and MO0303SPASPEQ2.000 [DIRS 162278]), which were originally documented in ''Data Qualification: Update and Revision of the Geochemical Thermodynamic Database, Data0.ymp'' (Steinborn et al. 2003 [DIRS 161956]). This original document still serves as the record of development of the data0.ymp.R2 database (DTN: MO0302SPATHDYN.000 [DIRS 161756]). The data0.ymp.R2 thermodynamic database (DTN: MO0302SPATHDYN.000 [DIRS 161756]) was developed for use with software code EQ3/6 (EQ3/6 V8.0, STN: 10813-8.0-00) (BSC 2003 [DIRS 162228]) and software code EQ6 (EQ6 V7.2bLV, STN: 10075-7.2bLV-02) (BSC 2002 [DIRS 159731]) to conduct geochemical modeling of mineral-fluid interactions involving aqueous solutions (ionic strengths of up to one molal; see Section 6.5) and temperatures of up to 300 C along the liquid-vapor saturation curve of pure water. The data0.ymp.R2 database (DTN: MO0302SPATHDYN.000 [DIRS 161756]) is an update of the previously qualified predecessor database data0.ymp.R0 (DTN: MO0009THRMODYN.001 [DIRS 152576]). The scope of this report is limited to qualification of the updates, as well as identification and evaluation of certain errors and discrepancies as discussed

Understanding AlN Obtaining Through Computational Thermodynamics Combined with Experimental Investigation

Science.gov (United States)

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.

Differential Scanning Calorimetry and Thermodynamic Predictions—A Comparative Study of Al-Zn-Mg-Cu Alloys

Directory of Open Access Journals (Sweden)

Gernot K.-H. Kolb

2016-08-01

Full Text Available Al-Zn-Mg-Cu alloys are widely used in aircraft applications because of their superior mechanical properties and strength/weight ratios. Commercial Al-Zn-Mg-Cu alloys have been intensively studied over the last few decades. However, well-considered thermodynamic calculations, via the CALPHAD approach, on a variation of alloying elements can guide the fine-tuning of known alloy systems and the development of optimized heat treatments. In this study, a comparison was made of the solidus temperatures of different Al-Zn-Mg-Cu alloys determined from thermodynamic predictions and differential scanning calorimetry (DSC measurements. A variation of the main alloying elements Zn, Mg, and Cu generated 38 experimentally produced alloys. An experimental determination of the solidus temperature via DSC was carried out according to a user-defined method, because the broad melting interval present in Al-Zn-Mg-Cu alloys does not allow the use of the classical onset method for pure substances. The software algorithms implemented in FactSage®, Pandat™, and MatCalc with corresponding commercially available databases were deployed for thermodynamic predictions. Based on these investigations, the predictive power of the commercially available CALPHAD databases and software packages was critically reviewed.

Impact of P and Sr on solidification sequence and morphology of hypoeutectic Al–Si alloys: Combined thermodynamic computation and phase-field simulation

International Nuclear Information System (INIS)

Eiken, Janin; Apel, Markus; Liang, Song-Mao; Schmid-Fetzer, Rainer

2015-01-01

Even small amounts of Phosphorus and Strontium strongly affect the microstructure of hypoeutectic Al–Si alloys. P is an unavoidable trace element in commercial Al-alloys which causes formation of AlP particles as potent nucleation sites for eutectic (Si). Sr, in contrast, is purposely added to modify the morphology of eutectic (Si) towards fine coral-like fibers. It is hypothesized that Sr does not only alter the growth kinetics of (Si), but additionally prevents detrimental (Si) nucleation due to neutralization of AlP particles by Al 2 Si 2 Sr formation. This presumes that both AlP and Al 2 Si 2 Sr precipitate prior to (Si). Using a newly assessed thermodynamic database for the Al–Si–Sr–P system, critical P and Sr thresholds for pre-silicon formation of AlP and Al 2 Si 2 Sr were evaluated and mapped under equilibrium and Scheil conditions. The competitive precipitation of AlP, Al 2 Si 2 Sr and (Si) and its impact on the evolution of the eutectic morphology was further studied by 3D phase-field simulations. Effective anisotropy functions for the (Si) interface mobility considered Sr-induced internal twinning. Depending on whether subcritical or supercritical P and Sr contents were selected, either a fine lamellar structure, a coarse flaky structure, or the targeted fine fibrous eutectic structure was reproduced

On the thermodynamics of biomolecule surface transformations.

Science.gov (United States)

Federici, Stefania; Oliviero, Giulio; Maiolo, Daniele; Depero, Laura E; Colombo, Italo; Bergese, Paolo

2012-06-01

Biological surface science is receiving great and renewed attention owing the rising interest in applications of nanoscience and nanotechnology to biological systems, with horizons that range from nanomedicine and biomimetic photosynthesis to the unexpected effects of nanomaterials on health and environment. Biomolecule surface transformations are among the fundamental aspects of the field that remain elusive so far and urgently need to be understood to further the field. Our recent findings indicate that surface thermodynamics can give a substantial contribution toward this challenging goal. In the first part of the article, we show that biomolecule surface transformations can be framed by a general and simple thermodynamic model. Then, we explore its effectiveness by addressing some typical cases, including ligand-receptor surface binding, protein thin film machines, nanomechanical aspects of the biomolecule-nanoparticle interface and nanomechanical biosensors. Copyright © 2012 Elsevier Inc. All rights reserved.

Fine-grained Database Field Search Using Attribute-Based Encryption for E-Healthcare Clouds.

Science.gov (United States)

Guo, Cheng; Zhuang, Ruhan; Jie, Yingmo; Ren, Yizhi; Wu, Ting; Choo, Kim-Kwang Raymond

2016-11-01

An effectively designed e-healthcare system can significantly enhance the quality of access and experience of healthcare users, including facilitating medical and healthcare providers in ensuring a smooth delivery of services. Ensuring the security of patients' electronic health records (EHRs) in the e-healthcare system is an active research area. EHRs may be outsourced to a third-party, such as a community healthcare cloud service provider for storage due to cost-saving measures. Generally, encrypting the EHRs when they are stored in the system (i.e. data-at-rest) or prior to outsourcing the data is used to ensure data confidentiality. Searchable encryption (SE) scheme is a promising technique that can ensure the protection of private information without compromising on performance. In this paper, we propose a novel framework for controlling access to EHRs stored in semi-trusted cloud servers (e.g. a private cloud or a community cloud). To achieve fine-grained access control for EHRs, we leverage the ciphertext-policy attribute-based encryption (CP-ABE) technique to encrypt tables published by hospitals, including patients' EHRs, and the table is stored in the database with the primary key being the patient's unique identity. Our framework can enable different users with different privileges to search on different database fields. Differ from previous attempts to secure outsourcing of data, we emphasize the control of the searches of the fields within the database. We demonstrate the utility of the scheme by evaluating the scheme using datasets from the University of California, Irvine.

Phase-field model and its numerical solution for coring and microstructure evolution studies in alloys

Science.gov (United States)

Turchi, Patrice E. A.; Fattebert, Jean-Luc; Dorr, Milo R.; Wickett, Michael E.; Belak, James F.

2011-03-01

We describe an algorithm for the numerical solution of a phase-field model (PFM) of microstructure evolution in alloys using physical parameters from thermodynamic (CALPHAD) and kinetic databases. The coupled system of PFM equations includes a local order parameter, a quaternion representation of local crystal orientation and a species composition parameter. Time evolution of microstructures and alloy composition is obtained using an implicit time integration of the system. Physical parameters in databases can be obtained either through experiment or first-principles calculations. Application to coring studies and microstructure evolution of Au-Ni will be presented. Prepared by LLNL under Contract DE-AC52-07NA27344

Networked Thermodynamic Boundary Layer Profiling with AERIs during the PECAN Field Campaign

Science.gov (United States)

Gero, P. J.; Turner, D. D.; Hackel, D.; Phillips, C.; Smith, N.; Wagner, T.

2015-12-01

The Plains Elevated Convection at Night (PECAN) campaign was a large-scale field experiment in the Great Plains region of the U.S. that was conducted in June-July 2015. Nocturnal storms provide the majority of the precipitation in the Great Plains, yet the initiation and evolution of nocturnal convection is not understood to the same level as daytime surface-based convection, and thus provides significant challenges for operational weather forecasters. PECAN's objectives were to study elevated nocturnal convection initiation and the lifecycle of nocturnal convection. Specific research areas that were studied were the evolution of mesoscale convective systems, the structure and evolution of nocturnal low-level jets, atmospheric bores, and elevated convection initiation. A broad range of fixed and mobile observing systems were deployed by several agencies and organizations in a domain centered around Kansas. The Atmospheric Emitted Radiance Interferometer (AERI) is a ground-based instrument that measures downwelling infrared radiance from the atmosphere. AERI observations can be used to obtain vertical profiles of tropospheric temperature and water vapor in the lowest 3 km of the troposphere, as well as measurements of the concentration of various trace gases and microphysical and optical properties of clouds and aerosols. A network of eight AERIs was deployed in the domain during PECAN, with six at fixed sites and two in mobile facilities. One of the goals of the campaign was a demonstration of the use of real-time high-temporal-resolution boundary layer profiles from the network of AERIs for characterizing the mesoscale environment and its evolution during the weather events sampled during PECAN. If successful, a future network could be implemented across CONUS and thermodynamic profiles in the boundary layer data assimilated to help improve numerical weather prediction. We present an overview of the AERI deployments, a summary of the technique used to retrieve

Thermodynamic evaluation of the Cu-Mg-Zr system

International Nuclear Information System (INIS)

Haemaelaeinen, M.; Zeng, K.

1999-01-01

The thermodynamic evaluation of the Cu-Mg-Zr system is presented in this paper. A literature survey was carried out first based on the most recent literature, which was scanned from the THERMET literature database. The evaluation of the thermodynamic parameters was carried out using Thermo-Calc (version H) software. The evaluation of the Cu-Mg-Zr system was carried out using the most recent experimental data from the literature and a set of DTA measurements. DTA measurements were done using alumina (Al 2 O 3 ) crucibles under helium atmosphere with the niobium (Nb) reference crucible. The evaluated Cu-Mg-Zr phase diagram fitted well with experimental data with the liquidus data in a limited range of composition. There were two miscibility gaps observe in the system. New τ phase was detected using the X-ray and microscopic analysis and the data was used in this evaluation. (orig.)

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.

Science.gov (United States)

Garcia-Martin, Juan Antonio; Clote, Peter

2015-01-01

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

The phase field technique for modeling multiphase materials

Science.gov (United States)

Singer-Loginova, I.; Singer, H. M.

2008-10-01

This paper reviews methods and applications of the phase field technique, one of the fastest growing areas in computational materials science. The phase field method is used as a theory and computational tool for predictions of the evolution of arbitrarily shaped morphologies and complex microstructures in materials. In this method, the interface between two phases (e.g. solid and liquid) is treated as a region of finite width having a gradual variation of different physical quantities, i.e. it is a diffuse interface model. An auxiliary variable, the phase field or order parameter \\phi(\\vec{x}) , is introduced, which distinguishes one phase from the other. Interfaces are identified by the variation of the phase field. We begin with presenting the physical background of the phase field method and give a detailed thermodynamical derivation of the phase field equations. We demonstrate how equilibrium and non-equilibrium physical phenomena at the phase interface are incorporated into the phase field methods. Then we address in detail dendritic and directional solidification of pure and multicomponent alloys, effects of natural convection and forced flow, grain growth, nucleation, solid-solid phase transformation and highlight other applications of the phase field methods. In particular, we review the novel phase field crystal model, which combines atomistic length scales with diffusive time scales. We also discuss aspects of quantitative phase field modeling such as thin interface asymptotic analysis and coupling to thermodynamic databases. The phase field methods result in a set of partial differential equations, whose solutions require time-consuming large-scale computations and often limit the applicability of the method. Subsequently, we review numerical approaches to solve the phase field equations and present a finite difference discretization of the anisotropic Laplacian operator.

Thermodynamical properties of liquid lanthanides-A variational approach

Energy Technology Data Exchange (ETDEWEB)

Patel, H. P. [Department of Physics, Veer Narmad South Gujarat University, Surat 395 007, Gujarat (India); Department of Applied Physics, S. V. National Institute of Technology, Surat 395 007, Gujarat (India); Thakor, P. B., E-mail: pbthakor@rediffmail.com [Department of Physics, Veer Narmad South Gujarat University, Surat 395 007, Gujarat (India); Sonvane, Y. A. [Department of Applied Physics, S. V. National Institute of Technology, Surat 395 007, Gujarat (India)

2015-06-24

Thermodynamical properties like Entropy (S), Internal energy (E) and Helmholtz free energy (F) of liquid lanthanides using a variation principle based on the Gibbs-Bogoliubuv (GB) inequality with Percus Yevick hard sphere reference system have been reported in the present investigation. To describe electron-ion interaction we have used our newly constructed parameter free model potential along with Sarkar et al. local field correction function. Lastly, we conclude that our newly constructed model potential is capable to explain the thermodynamical properties of liquid lanthanides.

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

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

Science.gov (United States)

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

2018-04-01

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

Magnetic properties and thermodynamics in a metallic nanotube

International Nuclear Information System (INIS)

Jiang, Wei; Li, Xiao-Xi; Guo, An-Bang; Guan, Hong-Yu; Wang, Zan; Wang, Kai

2014-01-01

A metallic nanotube composed of the ferromagnetic spin-3/2 inner shell and spin-1 outer shell with a ferrimagnetic interlayer coupling has been studied by using the effective-field theory with correlations (EFT). With both existence of the magnetic anisotropy and transverse field, we have studied effects of them on the magnetic properties and the thermodynamics. Some interesting phenomena have been found in the phase diagrams. At low temperature, the magnetization curves present different behaviors. Two compensation points have been found for the certain values of the system parameters in the system. The research results of metallic nanotubes may have potential applications in the fields of biomedicine and molecular devices. - Highlights: • A hexagonal metallic nanotube is composed of spin-3/2 inner layer and spin-1 outer layer. • Various types of magnetization curves depend on physical parameters and temperature. • We study the effects of physical parameters on the magnetic properties and thermodynamics

The thermodynamical foundation of electronic conduction in solids

Science.gov (United States)

Bringuier, E.

2018-03-01

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

Lanczos-Lovelock gravity from a thermodynamic perspective

International Nuclear Information System (INIS)

Chakraborty, Sumanta

2015-01-01

The deep connection between gravitational dynamics and horizon thermodynamics leads to several intriguing features both in general relativity and in Lanczos-Lovelock theories of gravity. Recently in http://arxiv.org/abs/1312.3253 several additional results strengthening the above connection have been established within the framework of general relativity. In this work we provide a generalization of the above setup to Lanczos-Lovelock gravity as well. To our expectation it turns out that most of the results obtained in the context of general relativity generalize to Lanczos-Lovelock gravity in a straightforward but non-trivial manner. First, we provide an alternative and more general derivation of the connection between Noether charge for a specific time evolution vector field and gravitational heat density of the boundary surface. This will lead to holographic equipartition for static spacetimes in Lanczos-Lovelock gravity as well. Taking a cue from this, we have introduced naturally defined four-momentum current associated with gravity and matter energy momentum tensor for both Lanczos-Lovelock Lagrangian and its quadratic part. Then, we consider the concepts of Noether charge for null boundaries in Lanczos-Lovelock gravity by providing a direct generalization of previous results derived in the context of general relativity. Another very interesting feature for gravity is that gravitational field equations for arbitrary static and spherically symmetric spacetimes with horizon can be written as a thermodynamic identity in the near horizon limit. This result holds in both general relativity and in Lanczos-Lovelock gravity as well. In a previous work [http://arxiv.org/abs/1505.05297] we have shown that, for an arbitrary spacetime, the gravitational field equations near any null surface generically leads to a thermodynamic identity. In this work, we have also generalized this result to Lanczos-Lovelock gravity by showing that gravitational field equations for Lanczos

The statistic-thermodynamically calculations of magnetic thermodynamically functions for nuclear magnetic moments

International Nuclear Information System (INIS)

Zhu Zhenghe; Luo Deli; Feng Kaiming

2013-01-01

The present work is to calculate the magnetic thermodynamically functions, i.e. energy, the intensity of magnetization, enthalpy, entropy and Gibbs function for nuclear magnetic moments of T, D and neutron n at 2 T and 1, 50, 100 and 150 K from partition functions. It is shown that magnetic saturation of thermonuclear plasma does not easily occur for nuclear magneton is only of 10 -3 of Bohr magneton. The work done by magnetic field is considerable. (authors)

Does thermodynamics require a new expansion after the ''Big Crunch'' of our cosmos

International Nuclear Information System (INIS)

Recami, E.; Tonin-Zanchin, V.

1985-01-01

Recently, a unifield geometrical approach to gravitational and strong interactions was proposed, based on the methods of General Relativity. According to it, hadrons can be regarded as ''black-hole type'' solutions of new field equations describing two tensorial metric-fields (the ordinary gravitational, and the 'strong' one). By extending the Bekenstein-Hawking thermodynamics to those 'strong black-holes' (SBH), it is shown: (i) that SBH thermodynamics seems to require a new expansion of our cosmos after its 'Big Crunch' (this thermodynamical indication being rather unique, up to now, in showing that a recontraction of our cosmos has to be followed by a new 'creation'); (ii) that a collapsing star with mass 2M sub(sun) [pt

Thermodynamics of soluble fission products cesium and iodine in the Molten Salt Reactor

NARCIS (Netherlands)

Capelli, E.; Beneš, O.; Konings, R.J.M.

2018-01-01

The present study describes the full thermodynamic assessment of the Li,Cs,Th//F,I system. The existing database for the relevant fluoride salts considered as fuel for the Molten Salt Reactor (MSR) has been extended with two key fission products, cesium and iodine. A complete evaluation of all

Classical and statistical thermodynamics

CERN Document Server

Rizk, Hanna A

2016-01-01

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

Equilibrium thermodynamics

CERN Document Server

de Oliveira, Mário J

2017-01-01

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

Thermodynamic analysis of an upstream petroleum plant operated on a mature field

Energy Technology Data Exchange (ETDEWEB)

Nguyen, Tuong-Van [Section of Thermal Energy, Department of Mechanical Engineering, Technical University of Denmark, Building 403, Nils Koppels Allé, 2800 Kongens Lyngby (Denmark); Jacyno, Tomasz [Faculty of Mechanical and Power Engineering, Wrocław University of Technology, Building A-1, ul. Wybrzeże Wyspiańskiego 27, 50-370 Wrocław (Poland); Breuhaus, Peter [Department of Energy, International Research Institute of Stavanger, Professor Olav Hanssens vei 15, 4021 Stavanger (Norway); Voldsund, Mari [Department of Chemistry, Norwegian University of Science and Technology, Høgskoleringen 5, 7491 Trondheim (Norway); Elmegaard, Brian [Section of Thermal Energy, Department of Mechanical Engineering, Technical University of Denmark, Building 403, Nils Koppels Allé, 2800 Kongens Lyngby (Denmark)

2014-04-01

Oil and gas processing on offshore platforms operates under changing boundary conditions over a field lifespan, as the hydrocarbon production declines and the water extraction increases. In this paper, the processing plant of the Draugen platform is evaluated by performing an energy and exergy analysis. This facility exploits an end-life oilfield and runs at conditions deviating significantly from its optimal operating specifications. Two different operating modes were assessed, and process models were developed using the simulation tools Aspen Plus{sup ®} and Aspen HYSYS{sup ®}, based on measured and reconciliated process data. The total energy demand is moderately sensitive to daily and monthly variations: it ranges between 22 and 30 MW, of which 18–26 MW and about 3–4 MW are in electrical and thermal energy forms. The greatest exergy destruction takes place in the gas treatment (51%), recompression (12%) and production manifold (10%) modules. The separation work performed on this platform is greater than in similar facilities because of higher propane and water fractions of the well-streams. These findings emphasise the differences between peak and end-life productions: they suggest (i) to set focus on processes including gas expansion and compression, (ii) to investigate possibilities for an improved energy integration, and (iii) to consider and evaluate alternative system designs. - Highlights: • The thermodynamic performance of an upstream oil and gas processing plant is assessed. • Energy and exergy analyses are performed, and the plant inefficiencies are depicted. • The effects of end-life field conditions are evaluated.

Thermodynamic analysis of an upstream petroleum plant operated on a mature field

International Nuclear Information System (INIS)

Nguyen, Tuong-Van; Jacyno, Tomasz; Breuhaus, Peter; Voldsund, Mari; Elmegaard, Brian

2014-01-01

Oil and gas processing on offshore platforms operates under changing boundary conditions over a field lifespan, as the hydrocarbon production declines and the water extraction increases. In this paper, the processing plant of the Draugen platform is evaluated by performing an energy and exergy analysis. This facility exploits an end-life oilfield and runs at conditions deviating significantly from its optimal operating specifications. Two different operating modes were assessed, and process models were developed using the simulation tools Aspen Plus ® and Aspen HYSYS ® , based on measured and reconciliated process data. The total energy demand is moderately sensitive to daily and monthly variations: it ranges between 22 and 30 MW, of which 18–26 MW and about 3–4 MW are in electrical and thermal energy forms. The greatest exergy destruction takes place in the gas treatment (51%), recompression (12%) and production manifold (10%) modules. The separation work performed on this platform is greater than in similar facilities because of higher propane and water fractions of the well-streams. These findings emphasise the differences between peak and end-life productions: they suggest (i) to set focus on processes including gas expansion and compression, (ii) to investigate possibilities for an improved energy integration, and (iii) to consider and evaluate alternative system designs. - Highlights: • The thermodynamic performance of an upstream oil and gas processing plant is assessed. • Energy and exergy analyses are performed, and the plant inefficiencies are depicted. • The effects of end-life field conditions are evaluated

Thermodynamics of DBI Black Holes in Anti-de Sitter Spacetime

International Nuclear Information System (INIS)

Jia Dongyan; Yue Ruihong; Huang Shiming

2011-01-01

Through the gauge field theory, we obtain the solution of the DBI-AdS black hole. In the meantime, according to the relations between the action and the grand partition function, we obtain the grand partition function in the DBI-AdS black hole. The temperature and the potential of the DBI-AdS black hole are gained from differential of the grand partition function. With the thermodynamic relations, other thermodynamics are also obtained. The solution and the thermodynamics of the DBI-AdS black hole are turned out that they can reduce to the case of a charged black hole in four-dimensional spacetimes. (general)

Equilibrium thermodynamics in modified gravitational theories

International Nuclear Information System (INIS)

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

2010-01-01

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

Consideration on thermodynamic data for predicting solubility and chemical species of elements in groundwater. Part 1: Tc, U, Am

Energy Technology Data Exchange (ETDEWEB)

Yamaguchi, Tetsuji; Takeda, Seiji [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

1999-01-01

The solubility determines the release of radionuclides from waste form and is used as a source term in radionuclide migration analysis in performance assessment of radioactive waste repository. Complexations of radionuclides by ligands in groundwater affect the interaction between radionuclides and geologic media, thus affect their migration behavior. Thermodynamic data for Tc, Am and U were reviewed and compiled to be used for predicting the solubility and chemical species in groundwater. Thermodynamic data were reviewed with emphasis on the hydrolysis and carbonate complexation that can dominate the speciation in typical groundwater. Thermodynamic data for other species were selected based on existing database. Thermodynamic data for other important elements are under investigation, thus shown in an appendix for temporary use. (author)

Extended Thermodynamics of Rarefied Polyatomic Gases: 15-Field Theory Incorporating Relaxation Processes of Molecular Rotation and Vibration

Directory of Open Access Journals (Sweden)

Takashi Arima

2018-04-01

Full Text Available After summarizing the present status of Rational Extended Thermodynamics (RET of gases, which is an endeavor to generalize the Navier–Stokes and Fourier (NSF theory of viscous heat-conducting fluids, we develop the molecular RET theory of rarefied polyatomic gases with 15 independent fields. The theory is justified, at mesoscopic level, by a generalized Boltzmann equation in which the distribution function depends on two internal variables that take into account the energy exchange among the different molecular modes of a gas, that is, translational, rotational, and vibrational modes. By adopting the generalized Bhatnagar, Gross and Krook (BGK-type collision term, we derive explicitly the closed system of field equations with the use of the Maximum Entropy Principle (MEP. The NSF theory is derived from the RET theory as a limiting case of small relaxation times via the Maxwellian iteration. The relaxation times introduced in the theory are shown to be related to the shear and bulk viscosities and heat conductivity.

Thermodynamic data for the speciation and solubility of Pd, Pb, Sn, Sb, Nb and Bi in aqueous solution

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)

Phase-field modeling of coring during solidification of Au–Ni alloy using quaternions and CALPHAD input

International Nuclear Information System (INIS)

Fattebert, J.-L.; Wickett, M.E.; Turchi, P.E.A.

2014-01-01

A numerical method for the simulation of microstructure evolution during the solidification of an alloy is presented. The approach is based on a phase-field model including a phase variable, an orientation variable given by a quaternion, the alloy composition and a uniform temperature field. Energies and diffusion coefficients used in the model rely on thermodynamic and kinetic databases in the framework of the CALPHAD methodology. The numerical approach is based on a finite volume discretization and an implicit time-stepping algorithm. Numerical results for solidification and accompanying coring effect in a Au–Ni alloy are used to illustrate the methodology

Thermodynamic model of a solid with RKKY interaction and magnetoelastic coupling

Science.gov (United States)

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

2018-04-01

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

The Alexandria library, a quantum-chemical database of molecular properties for force field development.

Science.gov (United States)

Ghahremanpour, Mohammad M; van Maaren, Paul J; van der Spoel, David

2018-04-10

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

The Alexandria library, a quantum-chemical database of molecular properties for force field development

Science.gov (United States)

Ghahremanpour, Mohammad M.; van Maaren, Paul J.; van der Spoel, David

2018-04-01

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

Thermodynamics principles characterizing physical and chemical processes

CERN Document Server

Honig, Jurgen M

1999-01-01

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

Phase transition and thermodynamic stability of topological black holes in Hořava-Lifshitz gravity

Science.gov (United States)

Ma, Meng-Sen; Zhao, Ren; Liu, Yan-Song

2017-08-01

On the basis of horizon thermodynamics, we study the thermodynamic stability and P-V criticality of topological black holes constructed in Hořava-Lifshitz (HL) gravity without the detailed-balance condition (with general ɛ). In the framework of horizon thermodynamics, we do not need the concrete black hole solution (the metric function) and the concrete matter fields. It is shown that the HL black hole for k=0 is always thermodynamically stable. For k=1 , the thermodynamic behaviors and P-V criticality of the HL black hole are similar to those of RN-AdS black hole for some \

Calorimetry and thermodynamics of living systems

International Nuclear Information System (INIS)

Lamprecht, Ingolf

2003-01-01

Calorimetry of living systems and classical thermodynamics developed in parallel, from Lavoisier's early ice calorimeter experiments on guinea pigs, followed by Dubrunfaut's macrocalorimetric research of fermentation processes and Atwater-Rosa's whole-body calorimetry on humans and domestic animals, to the introduction of the famous Tian-Calvet instrument that found entrance into so many different fields of biology. In this work, six examples of living-system calorimetry and thermodynamics are presented. These are: (i) glycolytic oscillations far off the thermodynamic equilibrium; (ii) growth and energy balances in fermenting and respiring yeast cultures; (iii) direct and indirect calorimetric monitoring of electrically stimulated reptile metabolism; (iv) biologic and climatic factors influencing the temperature constancy and distribution in the mound of a wood ant colony as an example of a complex ecological system; (v) energetic considerations on the clustering of European honeybees in winter as a means to save energy and stored food as well as for their Japanese counterparts in defending against hornet predators; and (vi) energetic and evolutionary aspects of the mass specific entropy production rate, the so-called bound dissipation or psiu-function. The examples presented here are just a very personal selection of living systems from a broad spectrum at all levels of complexity. Common for all of them is that they were investigated calorimetrically on the background of classical and irreversible thermodynamics

Natural geochemical analogues of the near field of high-level nuclear waste repositories

International Nuclear Information System (INIS)

Apps, J.A.

1995-01-01

United States practice has been to design high-level nuclear waste (HLW) geological repositories with waste densities sufficiently high that repository temperatures surrounding the waste will exceed 100 degrees C and could reach 250 degrees C. Basalt and devitrified vitroclastic tuff are among the host rocks considered for waste emplacement. Near-field repository thermal behavior and chemical alteration in such rocks is expected to be similar to that observed in many geothermal systems. Therefore, the predictive modeling required for performance assessment studies of the near field could be validated and calibrated using geothermal systems as natural analogues. Examples are given which demonstrate the need for refinement of the thermodynamic databases used in geochemical modeling of near-field natural analogues and the extent to which present models can predict conditions in geothermal fields

Correct thermodynamic forces in Tsallis thermodynamics: connection with Hill nanothermodynamics

International Nuclear Information System (INIS)

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

2005-01-01

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

Thermodynamics and heat power

CERN Document Server

Granet, Irving

2014-01-01

Fundamental ConceptsIntroductionThermodynamic SystemsTemperatureForce and MassElementary Kinetic Theory of GasesPressureReviewKey TermsEquations Developed in This ChapterQuestionsProblemsWork, Energy, and HeatIntroductionWorkEnergyInternal EnergyPotential EnergyKinetic EnergyHeatFlow WorkNonflow WorkReviewKey TermsEquations Developed in This ChapterQuestionsProblemsFirst Law of ThermodynamicsIntroductionFirst Law of ThermodynamicsNonflow SystemSteady-Flow SystemApplications of First Law of ThermodynamicsReviewKey TermsEquations Developed in This ChapterQuestionsProblemsThe Second Law of ThermodynamicsIntroductionReversibility-Second Law of ThermodynamicsThe Carnot CycleEntropyReviewKey TermsEquations Developed in This ChapterQuestionsProblemsProperties of Liquids and GasesIntroductionLiquids and VaporsThermodynamic Properties of SteamComputerized PropertiesThermodynamic DiagramsProcessesReviewKey TermsEquations Developed in This ChapterQuestionsProblemsThe Ideal GasIntroductionBasic ConsiderationsSpecific Hea...

Thermodynamics and economics

International Nuclear Information System (INIS)

Mansson, B.A.

1990-01-01

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

Heat and thermodynamics

CERN Document Server

Saxena, A K

2014-01-01

Heat and thermodynamics aims to serve as a textbook for Physics, Chemistry and Engineering students. The book covers basic ideas of Heat and Thermodynamics, Kinetic Theory and Transport Phenomena, Real Gases, Liquafaction and Production and Measurement of very Low Temperatures, The First Law of Thermodynamics, The Second and Third Laws of Thermodynamics and Heat Engines and Black Body Radiation. KEY FEATURES Emphasis on concepts Contains 145 illustrations (drawings), 9 Tables and 48 solved examples At the end of chapter exercises and objective questions

Thermodynamics of the variable modified Chaplygin gas

Energy Technology Data Exchange (ETDEWEB)

Panigrahi, D. [Sree Chaitanya College, Habra 743268 (India); Chatterjee, S., E-mail: dibyendupanigrahi@yahoo.co.in, E-mail: chat_sujit1@yahoo.com [Relativity and Cosmology Research Centre, Jadavpur University, Kolkata – 700032 (India)

2016-05-01

A cosmological model with a new variant of Chaplygin gas obeying an equation of state (EoS), P = A ρ − B /ρ{sup α} where B = B {sub 0} a {sup n} is investigated in the context of its thermodynamical behaviour. Here B {sub 0} and n are constants and a is the scale factor. We show that the equation of state of this 'Variable Modified Chaplygin gas' (VMCG) can describe the current accelerated expansion of the universe. Following standard thermodynamical criteria we mainly discuss the classical thermodynamical stability of the model and find that the new parameter, n introduced in VMCG plays a crucial role in determining the stability considerations and should always be negative. We further observe that although the earlier model of Lu explains many of the current observational findings of different probes it fails the desirable tests of thermodynamical stability. We also note that for 0 n < our model points to a phantom type of expansion which, however, is found to be compatible with current SNe Ia observations and CMB anisotropy measurements. Further the third law of thermodynamics is obeyed in our case. Our model is very general in the sense that many of earlier works in this field may be obtained as a special case of our solution. An interesting point to note is that the model also apparently suggests a smooth transition from the big bang to the big rip in its whole evaluation process.

Thermodynamics of Bioreactions.

Science.gov (United States)

Held, Christoph; Sadowski, Gabriele

2016-06-07

Thermodynamic principles have been applied to enzyme-catalyzed reactions since the beginning of the 1930s in an attempt to understand metabolic pathways. Currently, thermodynamics is also applied to the design and analysis of biotechnological processes. The key thermodynamic quantity is the Gibbs energy of reaction, which must be negative for a reaction to occur spontaneously. However, the application of thermodynamic feasibility studies sometimes yields positive Gibbs energies of reaction even for reactions that are known to occur spontaneously, such as glycolysis. This article reviews the application of thermodynamics in enzyme-catalyzed reactions. It summarizes the basic thermodynamic relationships used for describing the Gibbs energy of reaction and also refers to the nonuniform application of these relationships in the literature. The review summarizes state-of-the-art approaches that describe the influence of temperature, pH, electrolytes, solvents, and concentrations of reacting agents on the Gibbs energy of reaction and, therefore, on the feasibility and yield of biological reactions.

Specific features of the thermodynamics of superionic conductors

International Nuclear Information System (INIS)

Gurevich, Yu.Ya.; Kharkats, Yu.I.

1982-01-01

A review of theoretical and experimental investigations devoted to a study of thermodynamic aspects of the superionic conductivity phenomena for the recent decade is presented. A relation between a superionic conductivity and the disordering of one of the crystal sublattices, the phase transitions of the disordering caused by the point defects interaction, the mechanism of polymorphic transitions conjugated with a partial disordering are considered. The effect of an abrupt change of the ionic conductivity induced by electric field, the thermodynamics of the domain states in superionic conductors and the influence of pressure on phase transitions and ionic conductivity are analyzed

Quantum thermodynamic cycles and quantum heat engines. II.

Science.gov (United States)

Quan, H T

2009-04-01

We study the quantum-mechanical generalization of force or pressure, and then we extend the classical thermodynamic isobaric process to quantum-mechanical systems. Based on these efforts, we are able to study the quantum version of thermodynamic cycles that consist of quantum isobaric processes, such as the quantum Brayton cycle and quantum Diesel cycle. We also consider the implementation of the quantum Brayton cycle and quantum Diesel cycle with some model systems, such as single particle in a one-dimensional box and single-mode radiation field in a cavity. These studies lay the microscopic (quantum-mechanical) foundation for Szilard-Zurek single-molecule engine.

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)

Lanthanides and actinides sorption on to alumina with simple organic ligands. Thermodynamic and spectroscopic approaches

International Nuclear Information System (INIS)

Alliot, C.

2003-01-01

This work comes within studies of nuclear waste disposal. The sorption of radionuclide onto mineral is very important to understand their migration. So this work deals with the influence of ligands like oxalic, acetic and carbonic acids on lanthanides and actinides sorption onto alumina. Two complementary approaches were carried out: thermodynamic (determination of chemical reactions and associated constants). So we obtain a thermodynamic database for the ternary systems metal/ligand/alumina which we use to define the experimental conditions to observe by spectroscopy sorbed species. Then the identification of surface complexes was carried out using two spectroscopies, XPS and TRLIFS. (author)

The MAR databases: development and implementation of databases specific for marine metagenomics.

Science.gov (United States)

Klemetsen, Terje; Raknes, Inge A; Fu, Juan; Agafonov, Alexander; Balasundaram, Sudhagar V; Tartari, Giacomo; Robertsen, Espen; Willassen, Nils P

2018-01-04

We introduce the marine databases; MarRef, MarDB and MarCat (https://mmp.sfb.uit.no/databases/), which are publicly available resources that promote marine research and innovation. These data resources, which have been implemented in the Marine Metagenomics Portal (MMP) (https://mmp.sfb.uit.no/), are collections of richly annotated and manually curated contextual (metadata) and sequence databases representing three tiers of accuracy. While MarRef is a database for completely sequenced marine prokaryotic genomes, which represent a marine prokaryote reference genome database, MarDB includes all incomplete sequenced prokaryotic genomes regardless level of completeness. The last database, MarCat, represents a gene (protein) catalog of uncultivable (and cultivable) marine genes and proteins derived from marine metagenomics samples. The first versions of MarRef and MarDB contain 612 and 3726 records, respectively. Each record is built up of 106 metadata fields including attributes for sampling, sequencing, assembly and annotation in addition to the organism and taxonomic information. Currently, MarCat contains 1227 records with 55 metadata fields. Ontologies and controlled vocabularies are used in the contextual databases to enhance consistency. The user-friendly web interface lets the visitors browse, filter and search in the contextual databases and perform BLAST searches against the corresponding sequence databases. All contextual and sequence databases are freely accessible and downloadable from https://s1.sfb.uit.no/public/mar/. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Thermodynamic analysis of advanced fuels for fast breeder reactors

International Nuclear Information System (INIS)

Srivastava, D.; Garg, S.P.; Goswami, G.L.

1990-01-01

Six phase fields of interest in the M-C-N system (M= mixed U/Pu) with oxygen as impurity are i) U 1-x3 Pu x3 (=M)+ U 1-x1 Pu x1 C 1-y-z N y O z (= MCN O), ii)C+ U 1 x2 Pu x2 Csub(1.5) (=MCsub(1.5)), iii) MCsub(1.5) + MCNO, iv) C+MCNO, v) UN (1.5) + MCNO and vi) C + UNsub(1.5) + MCNO. In the present work a detailed thermodynamic analysis has been carried out for all the six phase fields existing in the system with x 1 , 1-y-z and y are varying from 0.0 to 1.0 and z as impurity from 0.0 to 0.15 at temperature between 1500K to 2000K. In the first part, composition of the phases in the different phase fields have been calculated as a function of overall composition of the fuel and temperature. In the second part, thermodynamic properties such as partial pressures of N 2 (g), O 2 (g), CO(g), Pu(g), U(g), PuO(g), UO(g), UC 2 (g) and PuC 2 (g) species and carbon potential of the fuel have been calculated as a function of compositions x 1 , y and z at different temperatures. Results obtained are discus sed in detail and compared with the reported measured data. Hitherto, thermodynamic properties for all the phase fields of M-C-N-O system have not been reported. (a uthor). 54 tabs., 13 figs., 24 refs

An introduction to equilibrium thermodynamics

CERN Document Server

Morrill, Bernard; Hartnett, James P; Hughes, William F

1973-01-01

An Introduction to Equilibrium Thermodynamics discusses classical thermodynamics and irreversible thermodynamics. It introduces the laws of thermodynamics and the connection between statistical concepts and observable macroscopic properties of a thermodynamic system. Chapter 1 discusses the first law of thermodynamics while Chapters 2 through 4 deal with statistical concepts. The succeeding chapters describe the link between entropy and the reversible heat process concept of entropy; the second law of thermodynamics; Legendre transformations and Jacobian algebra. Finally, Chapter 10 provides a

Thermodynamics for scientists and engineers

International Nuclear Information System (INIS)

Lim, Gyeong Hui

2011-02-01

This book deals with thermodynamics for scientists and engineers. It consists of 11 chapters, which are concept and background of thermodynamics, the first law of thermodynamics, the second law of thermodynamics and entropy, mathematics related thermodynamics, properties of thermodynamics on pure material, equilibrium, stability of thermodynamics, the basic of compound, phase equilibrium of compound, excess gibbs energy model of compound and activity coefficient model and chemical equilibrium. It has four appendixes on properties of pure materials and thermal mass.

Methods of thermodynamics

CERN Document Server

Reiss, Howard

1997-01-01

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

Computation of thermodynamic equilibrium in systems under stress

Science.gov (United States)

Vrijmoed, Johannes C.; Podladchikov, Yuri Y.

2016-04-01

Metamorphic reactions may be partly controlled by the local stress distribution as suggested by observations of phase assemblages around garnet inclusions related to an amphibolite shear zone in granulite of the Bergen Arcs in Norway. A particular example presented in fig. 14 of Mukai et al. [1] is discussed here. A garnet crystal embedded in a plagioclase matrix is replaced on the left side by a high pressure intergrowth of kyanite and quartz and on the right side by chlorite-amphibole. This texture apparently represents disequilibrium. In this case, the minerals adapt to the low pressure ambient conditions only where fluids were present. Alternatively, here we compute that this particular low pressure and high pressure assemblage around a stressed rigid inclusion such as garnet can coexist in equilibrium. To do the computations we developed the Thermolab software package. The core of the software package consists of Matlab functions that generate Gibbs energy of minerals and melts from the Holland and Powell database [2] and aqueous species from the SUPCRT92 database [3]. Most up to date solid solutions are included in a general formulation. The user provides a Matlab script to do the desired calculations using the core functions. Gibbs energy of all minerals, solutions and species are benchmarked versus THERMOCALC, PerpleX [4] and SUPCRT92 and are reproduced within round off computer error. Multi-component phase diagrams have been calculated using Gibbs minimization to benchmark with THERMOCALC and Perple_X. The Matlab script to compute equilibrium in a stressed system needs only two modifications of the standard phase diagram script. Firstly, Gibbs energy of phases considered in the calculation is generated for multiple values of thermodynamic pressure. Secondly, for the Gibbs minimization the proportion of the system at each particular thermodynamic pressure needs to be constrained. The user decides which part of the stress tensor is input as thermodynamic

Mathematical foundations of thermodynamics

CERN Document Server

Giles, R; Stark, M; Ulam, S

2013-01-01

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

Extension of Gibbs-Duhem equation including influences of external fields

Science.gov (United States)

Guangze, Han; Jianjia, Meng

2018-03-01

Gibbs-Duhem equation is one of the fundamental equations in thermodynamics, which describes the relation among changes in temperature, pressure and chemical potential. Thermodynamic system can be affected by external field, and this effect should be revealed by thermodynamic equations. Based on energy postulate and the first law of thermodynamics, the differential equation of internal energy is extended to include the properties of external fields. Then, with homogeneous function theorem and a redefinition of Gibbs energy, a generalized Gibbs-Duhem equation with influences of external fields is derived. As a demonstration of the application of this generalized equation, the influences of temperature and external electric field on surface tension, surface adsorption controlled by external electric field, and the derivation of a generalized chemical potential expression are discussed, which show that the extended Gibbs-Duhem equation developed in this paper is capable to capture the influences of external fields on a thermodynamic system.

Thermodynamics of a model solid with magnetoelastic coupling

Science.gov (United States)

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 Radiation Modes

Science.gov (United States)

Pina, Eduardo; de la Selva, Sara Maria Teresa

2010-01-01

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

Application of calorimetry and thermodynamics to critical problems in materials science

International Nuclear Information System (INIS)

Atake, Tooru

2009-01-01

Calorimetry and thermodynamic studies have long been playing a very important role in the research fields of fundamental science and technology. Some topics and examples of thermodynamics studies are given, and the details are explained on the basis of the present author's experience, focusing attention to application of adiabatic calorimetry and thermodynamics to solve critical problems in materials science: (1) condensed gas calorimetry and third law entropy, (2) phase transition and polymorphism in simple molecular crystals, (3) incommensurate phase transitions, (4) particle size effects on the phase transitions in ferroelectric/ferroelastic crystals, (5) relaxor ferroelectrics and multi-ferroics, and some other topics in materials science and technology

A New Perspective on Thermodynamics

CERN Document Server

Lavenda, Bernard H

2010-01-01

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

Uniqueness of thermodynamic projector and kinetic basis of molecular individualism

Science.gov (United States)

Gorban, Alexander N.; Karlin, Iliya V.

2004-05-01

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

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

Monte Carlo simulations for thermodynamical properties calculations of plasmas at thermodynamical equilibrium. Applications to opacity and equation of state calculations

International Nuclear Information System (INIS)

Gilles, D.

2005-01-01

This report is devoted to illustrate the power of a Monte Carlo (MC) simulation code to study the thermodynamical properties of a plasma, composed of classical point particles at thermodynamical equilibrium. Such simulations can help us to manage successfully the challenge of taking into account 'exactly' all classical correlations between particles due to density effects, unlike analytical or semi-analytical approaches, often restricted to low dense plasmas. MC simulations results allow to cover, for laser or astrophysical applications, a wide range of thermodynamical conditions from more dense (and correlated) to less dense ones (where potentials are long ranged type). Therefore Yukawa potentials, with a Thomas-Fermi temperature- and density-dependent screening length, are used to describe the effective ion-ion potentials. In this report we present two MC codes ('PDE' and 'PUCE') and applications performed with these codes in different fields (spectroscopy, opacity, equation of state). Some examples of them are discussed and illustrated at the end of the report. (author)

Quantum corrections to the stress-energy tensor in thermodynamic equilibrium with acceleration

Science.gov (United States)

Becattini, F.; Grossi, E.

2015-08-01

We show that the stress-energy tensor has additional terms with respect to the ideal form in states of global thermodynamic equilibrium in flat spacetime with nonvanishing acceleration and vorticity. These corrections are of quantum origin and their leading terms are second order in the gradients of the thermodynamic fields. Their relevant coefficients can be expressed in terms of correlators of the stress-energy tensor operator and the generators of the Lorentz group. With respect to previous assessments, we find that there are more second-order coefficients and that all thermodynamic functions including energy density receive acceleration and vorticity dependent corrections. Notably, also the relation between ρ and p , that is, the equation of state, is affected by acceleration and vorticity. We have calculated the corrections for a free real scalar field—both massive and massless—and we have found that they increase, particularly for a massive field, at very high acceleration and vorticity and very low temperature. Finally, these nonideal terms depend on the explicit form of the stress-energy operator, implying that different stress-energy tensors of the scalar field—canonical or improved—are thermodynamically inequivalent.

Introduction to applied thermodynamics

CERN Document Server

Helsdon, R M; Walker, G E

1965-01-01

Introduction to Applied Thermodynamics is an introductory text on applied thermodynamics and covers topics ranging from energy and temperature to reversibility and entropy, the first and second laws of thermodynamics, and the properties of ideal gases. Standard air cycles and the thermodynamic properties of pure substances are also discussed, together with gas compressors, combustion, and psychrometry. This volume is comprised of 16 chapters and begins with an overview of the concept of energy as well as the macroscopic and molecular approaches to thermodynamics. The following chapters focus o

Twenty lectures on thermodynamics

CERN Document Server

Buchdahl, H A

2013-01-01

Twenty Lectures on Thermodynamics is a course of lectures, parts of which the author has given various times over the last few years. The book gives the readers a bird's eye view of phenomenological and statistical thermodynamics. The book covers many areas in thermodynamics such as states and transition; adiabatic isolation; irreversibility; the first, second, third and Zeroth laws of thermodynamics; entropy and entropy law; the idea of the application of thermodynamics; pseudo-states; the quantum-static al canonical and grand canonical ensembles; and semi-classical gaseous systems. The text

Thermodynamic holography

Science.gov (United States)

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

2015-01-01

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

Spacetime thermodynamics in the presence of torsion

Science.gov (United States)

Dey, Ramit; Liberati, Stefano; Pranzetti, Daniele

2017-12-01

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

Gas Hydrate Research Database and Web Dissemination Channel

Energy Technology Data Exchange (ETDEWEB)

Micheal Frenkel; Kenneth Kroenlein; V Diky; R.D. Chirico; A. Kazakow; C.D. Muzny; M. Frenkel

2009-09-30

To facilitate advances in application of technologies pertaining to gas hydrates, a United States database containing experimentally-derived information about those materials was developed. The Clathrate Hydrate Physical Property Database (NIST Standard Reference Database {number_sign} 156) was developed by the TRC Group at NIST in Boulder, Colorado paralleling a highly-successful database of thermodynamic properties of molecular pure compounds and their mixtures and in association with an international effort on the part of CODATA to aid in international data sharing. Development and population of this database relied on the development of three components of information-processing infrastructure: (1) guided data capture (GDC) software designed to convert data and metadata into a well-organized, electronic format, (2) a relational data storage facility to accommodate all types of numerical and metadata within the scope of the project, and (3) a gas hydrate markup language (GHML) developed to standardize data communications between 'data producers' and 'data users'. Having developed the appropriate data storage and communication technologies, a web-based interface for both the new Clathrate Hydrate Physical Property Database, as well as Scientific Results from the Mallik 2002 Gas Hydrate Production Research Well Program was developed and deployed at http://gashydrates.nist.gov.

Stability of U(VI) and Tc(VII) Reducing Microbial Communities to EnvironmentalPerturbation: Development and Testing of a Thermodynamic Network Model. Technical Report

International Nuclear Information System (INIS)

Jonathan D. Istok

2008-01-01

'Bioimmobilization' of redox-sensitive metals and radionuclides is being investigated as a way to remediate contaminated groundwater and sediments. In this approach, growth-limiting substrates are added to stimulate the activity of targeted groups of indigenous microorganisms and create conditions favorable for the microbially-mediated precipitation ('bioimmobilization') of targeted contaminants. This project investigated a fundamentally new approach for modeling this process that couples thermodynamic descriptions for microbial growth with associated geochemical reactions. In this approach, a synthetic microbial community is defined as a collection of defined microbial groups; each with a growth equation derived from bioenergetic principles. The growth equations and standard-state free energy yields are appended to a thermodynamic database for geochemical reactions and the combined equations are solved simultaneously to predict the effect of added substrates on microbial biomass, community composition, and system geochemistry. This approach, with a single set of thermodynamic parameters (one for each growth equation), was used to predict the results of laboratory and field bioimmobilization experiments at two geochemically diverse research sites. Predicted effects of ethanol or acetate addition on uranium and technetium solubility, major ion geochemistry, mineralogy, microbial biomass and community composition were in general agreement with experimental observations although the available experimental data precluded rigorous model testing. Model simulations provide insight into the long-standing difficulty in transferring experimental results from the laboratory to the field and from one field site to the next, especially if the form, concentration, or delivery of growth substrate is varied from one experiment to the next. Although originally developed for use in better understanding bioimmobilization of uranium and technetium via reductive precipitation, the

On the Spectral Entropy of Thermodynamic Paths for Elementary Systems

Directory of Open Access Journals (Sweden)

Daniel J. Graham

2009-12-01

Full Text Available Systems do not elect thermodynamic pathways on their own. They operate in tandem with their surroundings. Pathway selection and traversal require coordinated work and heat exchanges along with parallel tuning of the system variables. Previous research by the author (Reference [1] focused on the information expressed in thermodynamic pathways. Examined here is how spectral entropy is a by-product of information that depends intricately on the pathway structure. The spectral entropy has proven to be a valuable tool in diverse fields. This paper illustrates the contact between spectral entropy and the properties which distinguish ideal from non-ideal gases. The role of spectral entropy in the first and second laws of thermodynamics and heat → work conversions is also discussed.

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

Non-equilibrium Thermodynamics and the Production of Entropy Life, Earth, and Beyond

CERN Document Server

Kleidon, Axel

2005-01-01

The present volume studies the application of concepts from non-equilibrium thermodynamics to a variety of research topics. Emphasis is on the Maximum Entropy Production (MEP) principle and applications to Geosphere-Biosphere couplings. Written by leading researchers form a wide range of background, the book proposed to give a first coherent account of an emerging field at the interface of thermodynamics, geophysics and life sciences.

Fluctuating Thermodynamics for Biological Processes

Science.gov (United States)

Ham, Sihyun

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

Thermodynamic properties of a quasi-harmonic model for ferroelectric transitions

International Nuclear Information System (INIS)

Mkam Tchouobiap, S E; Mashiyama, H

2011-01-01

Within a framework of a quasi-harmonic model for quantum particles in a local potential of the double Morse type and within the mean-field approximation for interactions between particles, we investigate the thermodynamic properties of ferroelectric materials. A quantum thermodynamic treatment gives analytic expressions for the internal energy, the entropy, the specific heat, and the static susceptibility. The calculated thermodynamic characteristics are studied as a function of temperature and energy barrier, where it is shown that at the proper choice of the theory parameters, particularly the energy barrier, the model system exhibits characteristic features of either second-order tricritical or first-order phase transitions. Our results indicate that the barrier energy seems to be an important criterion for the character of the structural phase transition. The influence of quantum fluctuations manifested on zero-point energy on the phase transition and thermodynamic properties is analyzed and discussed. This leads to several quantum effects, including the existence of a saturation regime at low temperatures, where the order parameter saturates giving thermodynamic saturation of the calculated thermodynamic quantities. It is found that both quantum effects and energy barrier magnitude have an important influence on the thermodynamic properties of the ferroelectric materials and on driving the phase transition at low temperatures. Also, the analytical parameters' effect on the transition temperature is discussed, which seems to give a general insight into the structural phase transition and its nature.

Atmospheric thermodynamics

CERN Document Server

Iribarne, J V

1973-01-01

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

Effect of Uncertainties in CO2 Property Databases on the S-CO2 Compressor Performance

International Nuclear Information System (INIS)

Lee, Je Kyoung; Lee, Jeong Ik; Ahn, Yoonhan; Kim, Seong Gu; Cha, Je Eun

2013-01-01

Various S-CO 2 Brayton cycle experiment facilities are on the state of construction or operation for demonstration of the technology. However, during the data analysis, S-CO 2 property databases are widely used to predict the performance and characteristics of S-CO 2 Brayton cycle. Thus, a reliable property database is very important before any experiment data analyses or calculation. In this paper, deviation of two different property databases which are widely used for the data analysis will be identified by using three selected properties for comparison, C p , density and enthalpy. Furthermore, effect of above mentioned deviation on the analysis of test data will be briefly discussed. From this deviation, results of the test data analysis can have critical error. As the S-CO 2 Brayton cycle researcher knows, CO 2 near the critical point has dramatic change on thermodynamic properties. Thus, it is true that a potential error source of property prediction exists in CO 2 properties near the critical point. During an experiment data analysis with the S-CO 2 Brayton cycle experiment facility, thermodynamic properties are always involved to predict the component performance and characteristics. Thus, construction or defining of precise CO 2 property database should be carried out to develop Korean S-CO 2 Brayton cycle technology

Mapping the Iranian Research Literature in the Field of Traditional Medicine in Scopus Database 2010-2014.

Science.gov (United States)

GhaedAmini, Hossein; Okhovati, Maryam; Zare, Morteza; Saghafi, Zahra; Bazrafshan, Azam; GhaedAmini, Alireza; GhaedAmini, Mohammadreza

2016-05-01

The aim of this study was to provide research and collaboration overview of Iranian research efforts in the field of traditional medicine during 2010-2014. This is a bibliometric study using the Scopus database as data source, using search affiliation address relevant to traditional medicine and Iran as the search strategy. Subject and geographical overlay maps were also applied to visualize the network activities of the Iranian authors. Highly cited articles (citations >10) were further explored to highlight the impact of research domains more specifically. About 3,683 articles were published by Iranian authors in Scopus database. The compound annual growth rate of Iranian publications was 0.14% during 2010-2014. Tehran University of Medical Sciences (932 articles), Shiraz University of Medical Sciences (404 articles) and Tabriz Islamic Medical University (391 articles), were the leading institutions in the field of traditional medicine. Medicinal plants (72%), digestive system's disease (21%), basics of traditional medicine (13%), mental disorders (8%) were the major research topics. United States (7%), Netherlands (3%), and Canada (2.6%) were the most important collaborators of Iranian authors. Iranian research efforts in the field of traditional medicine have been increased slightly over the last years. Yet, joint multi-disciplinary collaborations are needed to cover inadequately described areas of traditional medicine in the country.

The Danish Smoking Cessation Database

DEFF Research Database (Denmark)

Rasmussen, Mette; Tønnesen, Hanne

2016-01-01

Background: The Danish Smoking Cessation Database (SCDB) was established in 2001 as the first national healthcare register within the field of health promotion. Aim of the database: The aim of the SCDB is to document and evaluate smoking cessation (SC) interventions to assess and improve their qu......‐free. The database is increasingly used in register-based research.......Background: The Danish Smoking Cessation Database (SCDB) was established in 2001 as the first national healthcare register within the field of health promotion. Aim of the database: The aim of the SCDB is to document and evaluate smoking cessation (SC) interventions to assess and improve...... their quality. The database was also designed to function as a basis for register-based research projects. Study population The population includes smokers in Denmark who have been receiving a face-to-face SC intervention offered by an SC clinic affiliated with the SCDB. SC clinics can be any organisation...

Review of speciation and solubility of radionuclides in the near and far field. Pt. 2

International Nuclear Information System (INIS)

Smith-Briggs, J.L.

1992-01-01

This report represents Part 2 in a series of three reports which review the speciation and solubility of radionuclides in the near and far field. Part 2 is a general bibliography from 1978 to 1991. This report contains the bibliography for the review of speciation and solubility radionuclides in the near and far field from 1978 to 1991. The importance of the solubility and speciation of radionuclides in relation to the safety assessment of the repository is discussed. Solubility is defined, both theoretically and pragmatically, and the factors which influence solubility and speciation are discussed. The literature search was performed using the INIS database. The UKAEA RECAP database, the NIREX report bibliography and a list of DOE reports provided by the DOE were also used. The bibliography is divided into five sections, solubility and speciation experimental data, basic thermodynamic data, solubility limiting solid phases, experimental design and review and overview articles. Some references appear in more than one section. (Author)

Thermodynamics, phase transition and quasinormal modes with Weyl corrections

Energy Technology Data Exchange (ETDEWEB)

Mahapatra, Subhash [The Institute of Mathematical Sciences,Chennai 600113 (India)

2016-04-21

We study charged black holes in D dimensional AdS space, in the presence of four derivative Weyl correction. We obtain the black hole solution perturbatively up to first as well as second order in the Weyl coupling, and show that first law of black hole thermodynamics is satisfied in all dimensions. We study its thermodynamic phase transition and then calculate the quasinormal frequencies of the massless scalar field perturbation. We find that, here too, the quasinormal frequencies capture the essence of black hole phase transition. Few subtleties near the second order critical point are discussed.

Fundamentals of the NEA Thermochemical Database and its influence over national nuclear programs on the performance assessment of deep geological repositories.

Science.gov (United States)

Ragoussi, Maria-Eleni; Costa, Davide

2017-03-14

For the last 30 years, the NEA Thermochemical Database (TDB) Project (www.oecd-nea.org/dbtdb/) has been developing a chemical thermodynamic database for elements relevant to the safety of radioactive waste repositories, providing data that are vital to support the geochemical modeling of such systems. The recommended data are selected on the basis of strict review procedures and are characterized by their consistency. The results of these efforts are freely available, and have become an international point of reference in the field. As a result, a number of important national initiatives with regard to waste management programs have used the NEA TDB as their basis, both in terms of recommended data and guidelines. In this article we describe the fundamentals and achievements of the project together with the characteristics of some databases developed in national nuclear waste disposal programs that have been influenced by the NEA TDB. We also give some insights on how this work could be seen as an approach to be used in broader areas of environmental interest. Copyright © 2017 Elsevier Ltd. All rights reserved.

Gravity as a thermodynamic phenomenon

OpenAIRE

Moustos, Dimitris

2017-01-01

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

Thermodynamic characterization of the molten salt reactor fuel - 5233

International Nuclear Information System (INIS)

Capelli, E.; Konings, R.J.M.; Benes, O.

2015-01-01

The Molten Salt Reactor (MSR) has been selected as one of the Generation IV nuclear systems. The very unique feature of this reactor concept is the liquid nature of the fuel which offers numerous advantages concerning the reactor safety. Nowadays, the research in Europe is focused on an innovative concept, the MSFR (Molten Salt Fast Reactor), that combines the generic assets of molten salt as liquid fuel with those related to fast neutron reactors and the thorium fuel cycle. For the design and safety assessment of the MSFR concept, it is extremely important to have a thorough knowledge of the physico-chemical properties of fluorides salts, which is the class of materials that is the best suited for nuclear applications. Potential chemical systems have been critically reviewed and an extensive thermodynamic database describing the most relevant systems has been created at the Institute for Transuranium Elements of the Joint Research Centre (JRC). Thermochemical equilibrium calculations are a very important tool that allows the evaluation of the performance of several salt mixtures predicting their properties and thus the optimization of the fuel composition. The work combines the experimental determination of different salt properties with the modelling of the thermodynamic functions, using the Calphad method. An overview of the experimental work and the thermodynamic assessments will be given in this paper and different fuel options for the MSFR will be discussed. (authors)

Providing Databases for Different Indoor Positioning Technologies: Pros and Cons of Magnetic Field and Wi-Fi Based Positioning

Directory of Open Access Journals (Sweden)

Joaquín Torres-Sospedra

2016-01-01

Full Text Available Localization is one of the main pillars for indoor services. However, it is still very difficult for the mobile sensing community to compare state-of-the-art indoor positioning systems due to the scarcity of publicly available databases. To make fair and meaningful comparisons between indoor positioning systems, they must be evaluated in the same situation, or in the same sets of situations. In this paper, two databases are introduced for studying the performance of magnetic field and Wi-Fi fingerprinting based positioning systems in the same environment (i.e., indoor area. The “magnetic” database contains more than 40,000 discrete captures (270 continuous samples, whereas the “Wi-Fi” one contains 1,140 ones. The environment and both databases are fully detailed in this paper. A set of experiments is also presented where two simple but effective baselines have been developed to test the suitability of the databases. Finally, the pros and cons of both types of positioning techniques are discussed in detail.

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

Manual of plant producers and services in environmental protection. Database in the field of environmental protection

International Nuclear Information System (INIS)

Serve, C.

1992-01-01

On the basis of an enquiry, the Stuttgart Chamber of Industry and Commerce produced a database of the services offered by regional and supraregional companies in the field of environmental protection. The data are presented in this manual, classified as follows: noise protection systems; sanitation systems and services; other systems and services. (orig.) [de

Mineralogy and thermodynamic properties of magnesium phyllosilicates formed during the alteration of a simplified nuclear glass

Energy Technology Data Exchange (ETDEWEB)

Debure, Mathieu, E-mail: m.debure@brgm.fr [CEA, DEN, DTCD, SECM, F-30207 Bagnols-sur-Ceze (France); MINES-ParisTech, PSL Research University, Centre de Géosciences, 77305 Fontainebleau (France); De Windt, Laurent [MINES-ParisTech, PSL Research University, Centre de Géosciences, 77305 Fontainebleau (France); Frugier, Pierre; Gin, Stéphane [CEA, DEN, DTCD, SECM, F-30207 Bagnols-sur-Ceze (France); Vieillard, Philippe [IC2MP-CNRS-UMR 7285, 5 Ave. Albert Turpain TSA 51106, 86073 Poitiers Cedex 09 (France)

2016-07-15

The precipitation of crystallized magnesium phyllosilicates generally sustains the alteration rate of nuclear waste containment glass. However, glass alteration slows down to a residual rate as soon as Mg disappears from the solution. The identification of the phyllosilicates formed is therefore crucial for modeling the long-term behavior of nuclear glass. This study deals with batch alteration of the simplified nuclear glass ISG in presence of magnesium, and the characterization of the secondary phases. Morphological, chemical and structural analyses (MET, EDX, XRD) were performed to determine the nature and structure of the precipitated phases identified as trioctahedral smectites. Analyses conducted on the secondary phases proved the presence of Al, Na and Ca in the Mg-phyllosilicate phases. Such elements had been suspected but never quantitatively measured. The experimental results were then used to determine the thermodynamic solubility constants for each precipitated secondary phase at various temperatures. The calculated values were consistent with those available for sodium and magnesium saponites in the existing thermodynamic databases. - Highlights: • The international simple glass dissolution rate increases in presence of magnesium. • Mg added in solution combines with Si from glass to yield trioctahedral smectites. • Their calculated logK are close to smectite thermodynamic constants reported in databases. • It confirms assumptions on Mg-silicates phases made in previous geochemical modeling.

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.

Treatise on irreversible and statistical thermodynamics an introduction to nonclassical thermodynamics

CERN Document Server

Yourgrau, Wolfgang; Raw, Gough

2002-01-01

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

Signatures of non-Abelian anyons in the thermodynamics of an interacting fermion model

Science.gov (United States)

Borcherding, Daniel; Frahm, Holger

2018-05-01

The contribution of anyonic degrees of freedom emerging in the non-Abelian spin sector of a one-dimensional system of interacting fermions carrying both spin and SU(N f ) orbital degrees of freedom to the thermodynamic properties of the latter is studied based on the exact solution of the model. For sufficiently small temperatures and magnetic fields the anyons appear as zero energy modes localized at the massive kink excitations (Tsvelik 2014 Phys. Rev. Lett. 113 066401). From their quantum dimension they are identified as spin- anyons. The density of kinks (and anyons) can be controlled by an external magnetic field leading to the formation of a collective state of these anyons described by a parafermion conformal field theory for large fields. Based on the numerical analysis of the thermodynamic Bethe ansatz equations we propose a phase diagram for the anyonic modes.

Applied chemical engineering thermodynamics

CERN Document Server

Tassios, Dimitrios P

1993-01-01

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

Classical or equilibrium thermodynamics: basic conceptual aspects

Directory of Open Access Journals (Sweden)

Luiz Augusto Calvo Tiritan

2008-08-01

Full Text Available The Classical or Equilibrium Thermodynamics is one of the most consolidated fields of Physics. It is synthesized by a well-known and self coherent knowledge structure. The essence of the Classical Thermodynamics theoretical structure consists of a set of natural laws that rule the macroscopic physical systems behavior. These laws were formulated based on observations generalizations and are mostly independent of any hypotheses concerning the microscopic nature of the matter. In general, the approaches established for the Classical Thermodynamics follow one of the following alternatives: the historical approach that describes chronologically the evolution of ideas, concepts and facts, and the postulational approach in which postulates are formulated but are not demonstrated a priori but can be confirmed a posteriori. In this work, a brief review of the pre-classical historical approach conceptual evolution is elaborated, from the beginning of the seventeenth century to the middle of the nineteenth century. As for this, the following themes are dealt with in an evolutionary and phenomenological way: heat nature, thermometry, calorimetry, Carnot’s heat engine, heat mechanical equivalent and the first and second laws. The Zeroth law that was formulated afterwards is included in the discussion.

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

Thermodynamics of novel charged dilatonic BTZ black holes

Science.gov (United States)

Dehghani, M.

2017-10-01

In this paper, the three-dimensional Einstein-Maxwell theory in the presence of a dilatonic scalar field has been studied. It has been shown that the dilatonic potential must be considered as the linear combination of two Liouville-type potentials. Two new classes of charged dilatonic BTZ black holes, as the exact solutions to the coupled scalar, vector and tensor field equations, have been obtained and their properties have been studied. The conserved charge and mass of the new black holes have been calculated, making use of the Gauss's law and Abbott-Deser proposal, respectively. Through comparison of the thermodynamical extensive quantities (i.e. temperature and entropy) obtained from both, the geometrical and the thermodynamical methods, the validity of the first law of black hole thermodynamics has been confirmed for both of the new black holes we just obtained. A black hole thermal stability or phase transition analysis has been performed, making use of the canonical ensemble method. Regarding the black hole heat capacity, it has been found that for either of the new black hole solutions there are some specific ranges in such a way that the black holes with the horizon radius in these ranges are locally stable. The points of type one and type two phase transitions have been determined. The black holes, with the horizon radius equal to the transition points are unstable. They undergo type one or type two phase transitions to be stabilized.

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)

Nonequilibrium Thermodynamics of Hydrate Growth on a Gas-Liquid Interface

Science.gov (United States)

Fu, Xiaojing; Cueto-Felgueroso, Luis; Juanes, Ruben

2018-04-01

We develop a continuum-scale phase-field model to study gas-liquid-hydrate systems far from thermodynamic equilibrium. We design a Gibbs free energy functional for methane-water mixtures that recovers the isobaric temperature-composition phase diagram under thermodynamic equilibrium conditions. The proposed free energy is incorporated into a phase-field model to study the dynamics of hydrate formation on a gas-liquid interface. We elucidate the role of initial aqueous concentration in determining the direction of hydrate growth at the interface, in agreement with experimental observations. Our model also reveals two stages of hydrate growth at an interface—controlled by a crossover in how methane is supplied from the gas and liquid phases—which could explain the persistence of gas conduits in hydrate-bearing sediments and other nonequilibrium phenomena commonly observed in natural methane hydrate systems.

Database in Artificial Intelligence.

Science.gov (United States)

Wilkinson, Julia

1986-01-01

Describes a specialist bibliographic database of literature in the field of artificial intelligence created by the Turing Institute (Glasgow, Scotland) using the BRS/Search information retrieval software. The subscription method for end-users--i.e., annual fee entitles user to unlimited access to database, document provision, and printed awareness…

Thermodynamic analysis of 6xxx series Al alloys: Phase fraction diagrams

OpenAIRE

Cui S.; Mishra R.; Jung I.-H.

2018-01-01

Microstructural evolution of 6xxx Al alloys during various metallurgical processes was analyzed using accurate thermodynamic database. Phase fractions of all the possible precipitate phases which can form in the as-cast and equilibrium states of the Al-Mg-Si-Cu-Fe-Mn-Cr alloys were calculated over the technically useful composition range. The influence of minor elements such as Cu, Fe, Mn, and Cr on the amount of each type of precipitate in the as-cast and equilibrium conditions were analyzed...

Advanced thermodynamics engineering

CERN Document Server

Annamalai, Kalyan; Jog, Milind A

2011-01-01

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

Modern engineering thermodynamics

CERN Document Server

Balmer, Robert T

2010-01-01

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

Sorption databases for increasing confidence in performance assessment - 16053

International Nuclear Information System (INIS)

Richter, Anke; Brendler, Vinzenz; Nebelung, Cordula; Payne, Timothy E.; Brasser, Thomas

2009-01-01

requires that all mineral constituents of the solid phase are characterized. Another issue is the large number of required parameters combined with time-consuming iterations. Addressing both approaches, we present two sorption databases, developed mainly by or under participation of the Forschungszentrum Dresden-Rossendorf (FZD). Both databases are implemented as relational databases, assist identification of critical data gaps and the evaluation of existing parameter sets, provide web based data search and analyses and permit the comparison of SCM predictions with K d values. RES 3 T (Rossendorf Expert System for Surface and Sorption Thermodynamics) is a digitized thermodynamic sorption database (see www.fzd.de/db/RES3T.login) and free of charge. It is mineral-specific and can therefore also be used for additive models of more complex solid phases. ISDA (Integrated Sorption Database System) connects SCM with the K d concept but focuses on conventional K d . The integrated datasets are accessible through a unified user interface. An application case, K d values in Performance Assessment, is given. (authors)

The thermodynamics of simple materials with fading memory

CERN Document Server

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...

A computer program for lattice-dynamical evaluation of Debye-Waller factors and thermodynamic functions for minerals, starting from empirical force fields

International Nuclear Information System (INIS)

Pilati, T.; Dermartin, F.; Gramaccioli, C.M.

1993-01-01

A wide-purpose computer program has been written (Fortran) for lattice dynamical evaluation of crystallographic and thermodynamic properties of solids, especially minerals or inorganic substances.The program essentially consists of a routine affording first and second derivatives of energy with respect to mass weighted coordinates, properly modulated by a wave vector algorithm, so that diagonalization can immediately follow and arrive at frequencies, density of states, and eventually to thermodynamic functions and Debye-Waller parameters thorough an automatic Brillouin-zone sampling procedure. The input consists of crystallographic data (unit-cell parameters, space group symmetry operations, atomic coordinates), plus atomic charge and empirical parameters, such as force constants or non-bonded atom-atom interaction energy functions in almost any form. It is also possible to obtain the structure corresponding to the energy minimum, or even to work with partial rigid bodies, in order to reduce the order of the dynamical matrices. The program provides for automatic symmetry labelling of the vibrational modes, in order to compare them with the experimental data; there is possibility of improving the empirical functions through a minimization routine. Examples of application and transferability of force fields to a series of minerals are provided. (author)

Kinetics and Thermodynamics of Membrane Protein Folding

Directory of Open Access Journals (Sweden)

Ernesto A. Roman

2014-03-01

Full Text Available Understanding protein folding has been one of the great challenges in biochemistry and molecular biophysics. Over the past 50 years, many thermodynamic and kinetic studies have been performed addressing the stability of globular proteins. In comparison, advances in the membrane protein folding field lag far behind. Although membrane proteins constitute about a third of the proteins encoded in known genomes, stability studies on membrane proteins have been impaired due to experimental limitations. Furthermore, no systematic experimental strategies are available for folding these biomolecules in vitro. Common denaturing agents such as chaotropes usually do not work on helical membrane proteins, and ionic detergents have been successful denaturants only in few cases. Refolding a membrane protein seems to be a craftsman work, which is relatively straightforward for transmembrane β-barrel proteins but challenging for α-helical membrane proteins. Additional complexities emerge in multidomain membrane proteins, data interpretation being one of the most critical. In this review, we will describe some recent efforts in understanding the folding mechanism of membrane proteins that have been reversibly refolded allowing both thermodynamic and kinetic analysis. This information will be discussed in the context of current paradigms in the protein folding field.

US-LHC Magnet Database and conventions

CERN Document Server

Wei, J; Jain, A; Peggs, S; Pilat, F; Bottura, L; Sabbi, G L; MacKay, W W

1999-01-01

The US-LHC Magnet Database is designed for production-magnet quality assurance, field and alignment error impact analysis, cryostat assembly assistance, and ring installation assistance. The database consists of tables designed to store magnet field and alignment measurements data and quench data. This information will also be essential for future machine operations including local IR corrections. (7 refs).

US-LHC Magnet Database and Conventions

International Nuclear Information System (INIS)

Wei, J.; McChesney, D.; Jain, A.; Peggs, S.; Pilat, F.; Bottura, L.; Sabbi, G.

1999-01-01

The US-LHC Magnet Database is designed for production-magnet quality assurance, field and alignment error impact analysis, cryostat assembly assistance, and ring installation assistance. The database consists of tables designed to store magnet field and alignment measurements data and quench data. This information will also be essential for future machine operations including local IR corrections

Thermodynamics and instability of dielectric elastomer (Conference Presentation)

Science.gov (United States)

Liu, Liwu; Liu, Yanju; Leng, Jinsong; Mu, Tong

2017-04-01

Dielectric elastomer is a kind of typical soft active material. It can deform obviously when subjected to an external voltage. When a dielectric elastomer with randomly oriented dipoles is subject to an electric field, the dipoles will rotate to and align with the electric field. The polarization of the dielectric elastomer may be saturated when the voltage is high enough. When subjected to a mechanical force, the end-to-end distance of each polymer chain, which has a finite contour length, will approach the finite value, reaching a limiting stretch. On approaching the limiting stretch, the elastomer stiffens steeply. Here, we develop a thermodynamic constitutive model of dielectric elastomers undergoing polarization saturation and strain-stiffening, and then investigate the stability (electromechanical stability, snap-through stability) and voltage induced deformation of dielectric elastomers. Analytical solution has been obtained and it reveals the marked influence of the extension limit and polarization saturation limit on its instability. The developed thermodynamic constitutive model and simulation results would be helpful in future to the research of dielectric elastomer based high-performance transducers.

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.

Statistical Thermodynamics and Microscale Thermophysics

Science.gov (United States)

Carey, Van P.

1999-08-01

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

LAMOST OBSERVATIONS IN THE KEPLER FIELD. I. DATABASE OF LOW-RESOLUTION SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Cat, P. De; Ren, A. B.; Yang, X. H. [Royal observatory of Belgium, Ringlaan 3, B-1180 Brussel (Belgium); Fu, J. N. [Department of Astronomy, Beijing Normal University, 19 Avenue Xinjiekouwai, Beijing 100875 (China); Shi, J. R.; Luo, A. L.; Yang, M.; Wang, J. L.; Zhang, H. T.; Shi, H. M.; Zhang, W. [Key Lab for Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China); Dong, Subo [Kavli Institute for Astronomy and Astrophysics, Peking University, Yi He Yuan Road 5, Hai Dian District, Beijing, 100871 (China); Catanzaro, G.; Frasca, A. [INAF—Osservatorio Astrofisico di Catania, Via S. Sofia 78, I-95123 Catania (Italy); Corbally, C. J. [Vatican Observatory Research Group, Steward Observatory, Tucson, AZ 85721-0065 (United States); Gray, R. O. [Department of Physics and Astronomy, Appalachian State University, Boone, NC 28608 (United States); Żakowicz, J. Molenda- [Astronomical Institute of the University of Wrocław, ul. Kopernika 11, 51-622 Wrocław (Poland); Uytterhoeven, K. [Instituto de Astrofísica de Canarias (IAC), E-38200 La Laguna, Tenerife (Spain); Briquet, M. [Institut d’Astrophysique et de Géophysique, Université de Liège, Allée du 6 Août 19C, B-4000 Liège (Belgium); Bruntt, H., E-mail: Peter.DeCat@oma.be [Stellar Astrophysics Center, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); and others

2015-09-15

The nearly continuous light curves with micromagnitude precision provided by the space mission Kepler are revolutionizing our view of pulsating stars. They have revealed a vast sea of low-amplitude pulsation modes that were undetectable from Earth. The long time base of Kepler light curves allows for the accurate determination of the frequencies and amplitudes of pulsation modes needed for in-depth asteroseismic modeling. However, for an asteroseismic study to be successful, the first estimates of stellar parameters need to be known and they cannot be derived from the Kepler photometry itself. The Kepler Input Catalog provides values for the effective temperature, surface gravity, and metallicity, but not always with sufficient accuracy. Moreover, information on the chemical composition and rotation rate is lacking. We are collecting low-resolution spectra for objects in the Kepler field of view with the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (lamost, Xinglong observatory, China). All of the requested fields have now been observed at least once. In this paper, we describe those observations and provide a useful database for the whole astronomical community.

Prediction of ash deposition using CFD simulation combined to thermodynamic calculation

Energy Technology Data Exchange (ETDEWEB)

Takeshi Muratani; Takashi Hongo [UBE Industries, Ltd., Yamaguchi (Japan). Coal Department, Energy and Environment Division

2007-07-01

This study focused on the advanced ash deposition prediction using computational fluid dynamics (CFD) analysis combined to thermodynamic calculation, considering both combustion characteristics and ash fusibility. Combustion field in pulverised coal-fired boiler was calculated through the normal CFD process. As the post process of combustion calculation, ash particles were injected into the combustion field to calculate ash deposition by CFD, in which particle sticking sub-program was newly employed. In this post process, ash deposition condition for CFD calculation was defined with the ash fusibility data obtained from thermodynamic analysis. These results of ash deposition on the furnace wall showed good agreement with the plant observation. Furthermore, in order to improve the plant operation, some virtual cases were simulated, which might reduce ash deposition. 7 refs., 14 figs., 6 tabs.

Thermodynamics of charged dilatonic BTZ black holes in rainbow gravity

Science.gov (United States)

Dehghani, M.

2018-02-01

In this paper, the charged three-dimensional Einstein's theory coupled to a dilatonic field has been considered in the rainbow gravity. The dilatonic potential has been written as the linear combination of two Liouville-type potentials. Four new classes of charged dilatonic rainbow black hole solutions, as the exact solution to the coupled field equations of the energy dependent space time, have been obtained. Two of them are correspond to the Coulomb's electric field and the others are consequences of a modified Coulomb's law. Total charge and mass as well as the entropy, temperature and electric potential of the new charged black holes have been calculated in the presence of rainbow functions. Although the thermodynamic quantities are affected by the rainbow functions, it has been found that the first law of black hole thermodynamics is still valid for all of the new black hole solutions. At the final stage, making use of the canonical ensemble method and regarding the black hole heat capacity, the thermal stability or phase transition of the new rainbow black hole solutions have been analyzed.

Thermodynamics of charged dilatonic BTZ black holes in rainbow gravity

Directory of Open Access Journals (Sweden)

M. Dehghani

2018-02-01

Full Text Available In this paper, the charged three-dimensional Einstein's theory coupled to a dilatonic field has been considered in the rainbow gravity. The dilatonic potential has been written as the linear combination of two Liouville-type potentials. Four new classes of charged dilatonic rainbow black hole solutions, as the exact solution to the coupled field equations of the energy dependent space time, have been obtained. Two of them are correspond to the Coulomb's electric field and the others are consequences of a modified Coulomb's law. Total charge and mass as well as the entropy, temperature and electric potential of the new charged black holes have been calculated in the presence of rainbow functions. Although the thermodynamic quantities are affected by the rainbow functions, it has been found that the first law of black hole thermodynamics is still valid for all of the new black hole solutions. At the final stage, making use of the canonical ensemble method and regarding the black hole heat capacity, the thermal stability or phase transition of the new rainbow black hole solutions have been analyzed.

International Nuclear Safety Center database on thermophysical properties of reactor materials

International Nuclear Information System (INIS)

Fink, J.K.; Sofu, T.; Ley, H.

1997-01-01

The International Nuclear Safety Center (INSC) database has been established at Argonne National Laboratory to provide easily accessible data and information necessary to perform nuclear safety analyses and to promote international collaboration through the exchange of nuclear safety information. The INSC database, located on the World Wide Web at http://www.insc.anl.gov, contains critically assessed recommendations for reactor material properties for normal operating conditions, transients, and severe accidents. The initial focus of the database is on thermodynamic and transport properties of materials for water reactors. Materials that are being included in the database are fuel, absorbers, cladding, structural materials, coolant, and liquid mixtures of combinations of UO 2 , ZrO 2 , Zr, stainless steel, absorber materials, and concrete. For each property, the database includes: (1) a summary of recommended equations with uncertainties; (2) a detailed data assessment giving the basis for the recommendations, comparisons with experimental data and previous recommendations, and uncertainties; (3) graphs showing recommendations, uncertainties, and comparisons with data and other equations; and (4) property values tabulated as a function of temperature

Thermodynamic Functions of Yttrium Trifluoride and Its Dimer in the Gas Phase

Science.gov (United States)

Osina, E. L.; Kovtun, D. M.

2018-05-01

New calculations of the functions for YF3 and Y2F6 in the gas phase using quantum-chemical calculations by MP2 and CCSD(T) methods are performed in connection with the ongoing work on obtaining reliable thermodynamic data of yttrium halides. The obtained values are entered in the database of the IVTANTERMO software complex. Equations approximating the temperature dependence of the reduced Gibbs energy in the T = 298.15-6000 K range of temperatures are presented.

Thermodynamic theory of transport in magnetized plasmas

International Nuclear Information System (INIS)

Misguich, J.H.

1990-10-01

Transport laws relating thermodynamic flows to forces by means of transport coefficients in a magnetized plasma are derived here from basic plasmadynamics and nonequilibrium thermodynamics. Macroscopic balance equations are derived in the first part, taking into account the energy of relative diffusion between species in an exact way. The resulting plasmadynamical equations appear to be more general than the usual ones. In the second part, the particular features of a two-temperature diffusing plasma are taken into account in deriving the balance equation for the entropy density, the differences with thermodynamics of neutral fluid mixtures or metals are explained. The general expressions obtained for the entropy production rate are used in part III to derive transport laws. Onsager symmetry relations are applied to interrelate crossed transport coefficients. Basic transport coefficients are the electrical conductivity, the thermo-electric coefficient, along with the thermal conductivities and the viscosities for each species. The slight difference between thermo-electric effect and thermo-diffusion is explained. An important resistive thermo-electric effect appears which describes crossed transport coefficients between thermal and electric flows. Because of the anisotropy introduced by the magnetic field, the transport coefficients are tensors, with non diagonal elements associated with the Hall, Nernst and Ettinghausen effects in the plasma. The field geometry and applications to several particular cases are treated explicitly in part IV, namely the neo-classical transport laws. The Ettinghausen effect appears to play an important role in the transport laws for radial electron heat flow and particle flow in confined plasmas. Practical prescriptions are given to apply the Onsager symmetry relations in a correct way

Secondary phases formed during nuclear waste glass-water interactions: Thermodynamic and derived properties

International Nuclear Information System (INIS)

McKenzie, W.F.

1992-08-01

The thermodynamic properties of secondary phases observed to form during nuclear waste glass-water interactions are of particular interest as it is with the application of these properties together with the thermodynamic properties of other solid phases, fluid phases, and aqueous species that one may predict the environmental consequences of introducing radionuclides contained in the glass into groundwater at a high-level nuclear waste repository. The validation of these predicted consequences can be obtained from laboratory experiments and field observations at natural analogue sites. The purpose of this report is to update and expand the previous compilation (McKenzie, 1991) of thermodynamic data retrieved from the literature and/or estimated for secondary phases observed to form (and candidate phases from observed chemical compositions) during nuclear waste glass-water interactions. In addition, this report includes provisionally recommended thermodynamic data of secondary phases

Advancing viral RNA structure prediction: measuring the thermodynamics of pyrimidine-rich internal loops.

Science.gov (United States)

Phan, Andy; Mailey, Katherine; Saeki, Jessica; Gu, Xiaobo; Schroeder, Susan J

2017-05-01

Accurate thermodynamic parameters improve RNA structure predictions and thus accelerate understanding of RNA function and the identification of RNA drug binding sites. Many viral RNA structures, such as internal ribosome entry sites, have internal loops and bulges that are potential drug target sites. Current models used to predict internal loops are biased toward small, symmetric purine loops, and thus poorly predict asymmetric, pyrimidine-rich loops with >6 nucleotides (nt) that occur frequently in viral RNA. This article presents new thermodynamic data for 40 pyrimidine loops, many of which can form UU or protonated CC base pairs. Uracil and protonated cytosine base pairs stabilize asymmetric internal loops. Accurate prediction rules are presented that account for all thermodynamic measurements of RNA asymmetric internal loops. New loop initiation terms for loops with >6 nt are presented that do not follow previous assumptions that increasing asymmetry destabilizes loops. Since the last 2004 update, 126 new loops with asymmetry or sizes greater than 2 × 2 have been measured. These new measurements significantly deepen and diversify the thermodynamic database for RNA. These results will help better predict internal loops that are larger, pyrimidine-rich, and occur within viral structures such as internal ribosome entry sites. © 2017 Phan et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

A high precision extrapolation method in multiphase-field model for simulating dendrite growth

Science.gov (United States)

Yang, Cong; Xu, Qingyan; Liu, Baicheng

2018-05-01

The phase-field method coupling with thermodynamic data has become a trend for predicting the microstructure formation in technical alloys. Nevertheless, the frequent access to thermodynamic database and calculation of local equilibrium conditions can be time intensive. The extrapolation methods, which are derived based on Taylor expansion, can provide approximation results with a high computational efficiency, and have been proven successful in applications. This paper presents a high precision second order extrapolation method for calculating the driving force in phase transformation. To obtain the phase compositions, different methods in solving the quasi-equilibrium condition are tested, and the M-slope approach is chosen for its best accuracy. The developed second order extrapolation method along with the M-slope approach and the first order extrapolation method are applied to simulate dendrite growth in a Ni-Al-Cr ternary alloy. The results of the extrapolation methods are compared with the exact solution with respect to the composition profile and dendrite tip position, which demonstrate the high precision and efficiency of the newly developed algorithm. To accelerate the phase-field and extrapolation computation, the graphic processing unit (GPU) based parallel computing scheme is developed. The application to large-scale simulation of multi-dendrite growth in an isothermal cross-section has demonstrated the ability of the developed GPU-accelerated second order extrapolation approach for multiphase-field model.

Thermodynamics an engineering approach

CERN Document Server

Cengel, Yunus A

2014-01-01

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

Thermodynamic optimization for cryogenic systems with a finite number of heat intercepts

International Nuclear Information System (INIS)

Bisio, G.

1989-01-01

It has been already shown that in cryogenic plants it is very useful to apply thermodynamic optimization, either with a continuous variation of the heat transfer rate through the insulation or with the spatial positioning of discrete heat exchangers in the same insulation. The aim of this paper is to study the thermodynamic optimization by the variation of the heat transfer rate in a finite number of points through insulation for one-dimensional materials in series, whose equivalent conductivity is a function of temperature. For this purpose the results of some researches by the author, in the field of generalized thermodynamics, for the properties of some functions and in particular of the rate of entropy production, regarding one-dimensional heat transfer, are utilized

Database on wind characteristics. Contents of database bank

DEFF Research Database (Denmark)

Larsen, Gunner Chr.; Hansen, K.S.

2001-01-01

for the available data in the established database bank and part three is the Users Manual describing the various ways to access and analyse the data. The present report constitutes the second part of the Annex XVII reporting. Basically, the database bank contains three categories of data, i.e. i) high sampled wind...... field time series; ii) high sampled wind turbine structural response time series; andiii) wind resource data. The main emphasis, however, is on category i). The available data, within each of the three categories, are described in details. The description embraces site characteristics, terrain type...

Thermodynamics of adaptive molecular resolution.

Science.gov (United States)

Delgado-Buscalioni, R

2016-11-13

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

Equilibrium thermodynamics - Callen's postulational approach

NARCIS (Netherlands)

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

2001-01-01

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

Thermodynamic properties of rotating trapped ideal Bose gases

International Nuclear Information System (INIS)

Li, Yushan; Gu, Qiang

2014-01-01

Ultracold atomic gases can be spined up either by confining them in rotating frame, or by introducing “synthetic” magnetic field. In this paper, thermodynamics of rotating ideal Bose gases are investigated within truncated-summation approach which keeps to take into account the discrete nature of energy levels, rather than to approximate the summation over single-particle energy levels by an integral as it does in semi-classical approximation. Our results show that Bose gases in rotating frame exhibit much stronger dependence on rotation frequency than those in “synthetic” magnetic field. Consequently, BEC can be more easily suppressed in rotating frame than in “synthetic” magnetic field.

Database for nuclear-waste disposal for temperatures up to 3000C

International Nuclear Information System (INIS)

Phillips, S.L.; Silvester, L.F.

1982-09-01

A computerized database is compiled of evaluated thermodynamic data for aqueous species associated with nuclear waste storage. The data are organized as hydrolysis and formation constants; solubilities of oxides and hydroxides; and, as Nernstian potentials. More emphasis is on stability constants. Coeffficients are given to calculate stability constants at various ionic strengths and to high temperatures. Results are presented as tables for selected species including uranium, amorphous silica and actinides

Tank Characterization Database (TCD) Data Dictionary: Version 4.0

International Nuclear Information System (INIS)

1996-04-01

This document is the data dictionary for the tank characterization database (TCD) system and contains information on the data model and SYBASE reg-sign database structure. The first two parts of this document are subject areas based on the two different areas of the (TCD) database: sample analysis and waste inventory. Within each subject area is an alphabetical list of all the database tables contained in the subject area. Within each table defintiion is a brief description of the table and alist of field names and attributes. The third part, Field Descriptions, lists all field names in the data base alphabetically

Mars Global Digital Dune Database; MC-1

Science.gov (United States)

Hayward, R.K.; Fenton, L.K.; Tanaka, K.L.; Titus, T.N.; Colaprete, A.; Christensen, P.R.

2010-01-01

The Mars Global Digital Dune Database presents data and describes the methodology used in creating the global database of moderate- to large-size dune fields on Mars. The database is being released in a series of U.S. Geological Survey (USGS) Open-File Reports. The first release (Hayward and others, 2007) included dune fields from 65 degrees N to 65 degrees S (http://pubs.usgs.gov/of/2007/1158/). The current release encompasses ~ 845,000 km2 of mapped dune fields from 65 degrees N to 90 degrees N latitude. Dune fields between 65 degrees S and 90 degrees S will be released in a future USGS Open-File Report. Although we have attempted to include all dune fields, some have likely been excluded for two reasons: (1) incomplete THEMIS IR (daytime) coverage may have caused us to exclude some moderate- to large-size dune fields or (2) resolution of THEMIS IR coverage (100m/pixel) certainly caused us to exclude smaller dune fields. The smallest dune fields in the database are ~ 1 km2 in area. While the moderate to large dune fields are likely to constitute the largest compilation of sediment on the planet, smaller stores of sediment of dunes are likely to be found elsewhere via higher resolution data. Thus, it should be noted that our database excludes all small dune fields and some moderate to large dune fields as well. Therefore, the absence of mapped dune fields does not mean that such dune fields do not exist and is not intended to imply a lack of saltating sand in other areas. Where availability and quality of THEMIS visible (VIS), Mars Orbiter Camera narrow angle (MOC NA), or Mars Reconnaissance Orbiter (MRO) Context Camera (CTX) images allowed, we classified dunes and included some dune slipface measurements, which were derived from gross dune morphology and represent the prevailing wind direction at the last time of significant dune modification. It was beyond the scope of this report to look at the detail needed to discern subtle dune modification. It was also

Black hole thermodynamics in Lovelock gravity's rainbow with (AdS asymptote

Directory of Open Access Journals (Sweden)

Seyed Hossein Hendi

2017-01-01

Full Text Available In this paper, we combine Lovelock gravity with gravity's rainbow to construct Lovelock gravity's rainbow. Considering the Lovelock gravity's rainbow coupled to linear and also nonlinear electromagnetic gauge fields, we present two new classes of topological black hole solutions. We compute conserved and thermodynamic quantities of these black holes (such as temperature, entropy, electric potential, charge and mass and show that these quantities satisfy the first law of thermodynamics. In order to study the thermal stability in canonical ensemble, we calculate the heat capacity and determinant of the Hessian matrix and show in what regions there are thermally stable phases for black holes. Also, we discuss the dependence of thermodynamic behavior and thermal stability of black holes on rainbow functions. Finally, we investigate the critical behavior of black holes in the extended phase space and study their interesting properties.

Fundamentals of classical statistical thermodynamics dissipation, relaxation, and fluctuation theorems

CERN Document Server

Evans, Denis James; Williams, Stephen Rodney

2016-01-01

Both a comprehensive overview and a treatment at the appropriate level of detail, this textbook explains thermodynamics and generalizes the subject so it can be applied to small nano- or biosystems, arbitrarily far from or close to equilibrium. In addition, nonequilibrium free energy theorems are covered with a rigorous exposition of each one. Throughout, the authors stress the physical concepts along with the mathematical derivations. For researchers and students in physics, chemistry, materials science and molecular biology, this is a useful text for postgraduate courses in statistical mechanics, thermodynamics and molecular simulations, while equally serving as a reference for university teachers and researchers in these fields.

The thermodynamic efficiency of ATP synthesis in oxidative phosphorylation.

Science.gov (United States)

Nath, Sunil

2016-12-01

As the chief energy source of eukaryotic cells, it is important to determine the thermodynamic efficiency of ATP synthesis in oxidative phosphorylation (OX PHOS). Previous estimates of the thermodynamic efficiency of this vital process have ranged from Lehninger's original back-of-the-envelope calculation of 38% to the often quoted value of 55-60% in current textbooks of biochemistry, to high values of 90% from recent information theoretic considerations, and reports of realizations of close to ideal 100% efficiencies by single molecule experiments. Hence this problem has been reinvestigated from first principles. The overall thermodynamic efficiency of ATP synthesis in the mitochondrial energy transduction OX PHOS process has been found to lie between 40 and 41% from four different approaches based on a) estimation using structural and biochemical data, b) fundamental nonequilibrium thermodynamic analysis, c) novel insights arising from Nath's torsional mechanism of energy transduction and ATP synthesis, and d) the overall balance of cellular energetics. The torsional mechanism also offers an explanation for the observation of a thermodynamic efficiency approaching 100% in some experiments. Applications of the unique, molecular machine mode of functioning of F 1 F O -ATP synthase involving direct inter-conversion of chemical and mechanical energies in the design and fabrication of novel, man-made mechanochemical devices have been envisaged, and some new ways to exorcise Maxwell's demon have been proposed. It is hoped that analysis of the fundamental problem of energy transduction in OX PHOS from a fresh perspective will catalyze new avenues of research in this interdisciplinary field. Copyright © 2016 Elsevier B.V. All rights reserved.

Quark–hadron phase structure, thermodynamics, and magnetization of QCD matter

Science.gov (United States)

Nasser Tawfik, Abdel; Magied Diab, Abdel; Hussein, M. T.

2018-05-01

The SU(3) Polyakov linear-sigma model (PLSM) is systematically implemented to characterize the quark-hadron phase structure and to determine various thermodynamic quantities and the magnetization of quantum chromodynamic (QCD) matter. Using mean-field approximation, the dependence of the chiral order parameter on a finite magnetic field is also calculated. Under a wide range of temperatures and magnetic field strengths, various thermodynamic quantities including trace anomaly, speed of sound squared, entropy density, and specific heat are presented, and some magnetic properties are described as well. Where available these results are compared to recent lattice QCD calculations. The temperature dependence of these quantities confirms our previous finding that the transition temperature is reduced with the increase in the magnetic field strength, i.e. QCD matter is characterized by an inverse magnetic catalysis. Furthermore, the temperature dependence of the magnetization showing that QCD matter has paramagnetic properties slightly below and far above the pseudo-critical temperature is confirmed as well. The excellent agreement with recent lattice calculations proves that our QCD-like approach (PLSM) seems to possess the correct degrees of freedom in both the hadronic and partonic phases and describes well the dynamics deriving confined hadrons to deconfined quark-gluon plasma.

JDD, Inc. Database

Science.gov (United States)

Miller, David A., Jr.

2004-01-01

JDD Inc, is a maintenance and custodial contracting company whose mission is to provide their clients in the private and government sectors "quality construction, construction management and cleaning services in the most efficient and cost effective manners, (JDD, Inc. Mission Statement)." This company provides facilities support for Fort Riley in Fo,rt Riley, Kansas and the NASA John H. Glenn Research Center at Lewis Field here in Cleveland, Ohio. JDD, Inc. is owned and operated by James Vaughn, who started as painter at NASA Glenn and has been working here for the past seventeen years. This summer I worked under Devan Anderson, who is the safety manager for JDD Inc. in the Logistics and Technical Information Division at Glenn Research Center The LTID provides all transportation, secretarial, security needs and contract management of these various services for the center. As a safety manager, my mentor provides Occupational Health and Safety Occupation (OSHA) compliance to all JDD, Inc. employees and handles all other issues (Environmental Protection Agency issues, workers compensation, safety and health training) involving to job safety. My summer assignment was not as considered "groundbreaking research" like many other summer interns have done in the past, but it is just as important and beneficial to JDD, Inc. I initially created a database using a Microsoft Excel program to classify and categorize data pertaining to numerous safety training certification courses instructed by our safety manager during the course of the fiscal year. This early portion of the database consisted of only data (training field index, employees who were present at these training courses and who was absent) from the training certification courses. Once I completed this phase of the database, I decided to expand the database and add as many dimensions to it as possible. Throughout the last seven weeks, I have been compiling more data from day to day operations and been adding the

Thermodynamic Bethe ansatz with Haldane statistics