Anisotropic magnetoresistance and thermodynamic fluctuations in high-temperature superconductors

International Nuclear Information System (INIS)

Heine, G.

1999-05-01

Measurements of the in-plane and out-of-plane resistivity and the transverse and longitudinal in-plane and out-of-plane magnetoresistance above T, are reported in the high-temperature superconductors Bi2Sr2CaCu208+' and YBa2CU307 b . The carrier concentration of the Bi2Sr2CaCu208+' single crystals covers a broad range of the phase diagram from the slightly under doped to the moderately over doped region. The doping concentration of the thin films ranges from strongly under doped to optimally doped. The in-plane resistivities obey a metallic-like temperature dependence with a positive magnetoresistance in the transverse and the longitudinal orientation of the magnetic field. The out-of-plane resistivities show an activated behavior above T, with a metallic region at higher temperatures and negative magnetoresistance. The data were analyzed in the framework of a model for superconducting order parameter fluctuations. The positive in-plane magnetoresistance of the highly anisotropic Bi2Sr2CaCu208+x single crystals is interpreted as the suppression of the fluctuation-conductivity enhancement including orbital and spin contributions, whereas the negative magnetoresistance arises from the reduction of the fluctuation-induced pseudogap in the single-electron density-of-states by the magnetic field. For higher temperatures a transition to the normal-state magnetoresistance occurs for the in-plane transport. In the less anisotropic YBa2CU307 b thin films the positive out-of-plane magnetoresistance near T, changes sign to a negative magnetoresistance at higher temperatures. This behavior is also consistent with predictions from the theory of thermodynamic order-parameter fluctuations. The agreement of the fluctuation theory with the experimental findings is excellent for samples from the over doped side of the phase diagram, but deteriorate with decreasing carrier concentration. This behavior is interpreted by the dominating d-wave symmetry of the superconducting order

High-temperature thermodynamic data for species in aqueous solution. Final report

International Nuclear Information System (INIS)

Cobble, J.W.; Murray, R.C. Jr.; Turner, P.J.; Chen, K.

1982-05-01

This final report summarizes the results of experimental and theoretical research on the high temperature thermodynamic properties of aqueous species important to nuclear reactor water chemistry. Methods of predicting thermodynamic functions are included for electrolytes up to 300 0 C where experimental data are lacking. Data in the literature are evaluated and tables of important equilibrium constants for 78 reactions encountered in corrosion and precipitation in nuclear reactors are listed up to 300 0 C. Finally, tables of free energy functions from 0 to 300 0 C are given for 56 individual species. These data represented form a major compilation resulting from the most advanced experimental and theoretical methods. Illustrations of the use of the tables are given for problems involving pH control, precipitation, and corrosion. 11 figures, 100 tables

Computer codes used in the calculation of high-temperature thermodynamic properties of sodium

International Nuclear Information System (INIS)

Fink, J.K.

1979-12-01

Three computer codes - SODIPROP, NAVAPOR, and NASUPER - were written in order to calculate a self-consistent set of thermodynamic properties for saturated, subcooled, and superheated sodium. These calculations incorporate new critical parameters (temperature, pressure, and density) and recently derived single equations for enthalpy and vapor pressure. The following thermodynamic properties have been calculated in these codes: enthalpy, heat capacity, entropy, vapor pressure, heat of vaporization, density, volumetric thermal expansion coefficient, compressibility, and thermal pressure coefficient. In the code SODIPROP, these properties are calculated for saturated and subcooled liquid sodium. Thermodynamic properties of saturated sodium vapor are calculated in the code NAVAPOR. The code NASUPER calculates thermodynamic properties for super-heated sodium vapor only for low (< 1644 K) temperatures. No calculations were made for the supercritical region

Thermodynamic analysis of the efficiency of high-temperature steam electrolysis system for hydrogen production

Science.gov (United States)

Mingyi, Liu; Bo, Yu; Jingming, Xu; Jing, Chen

High-temperature steam electrolysis (HTSE), a reversible process of solid oxide fuel cell (SOFC) in principle, is a promising method for highly efficient large-scale hydrogen production. In our study, the overall efficiency of the HTSE system was calculated through electrochemical and thermodynamic analysis. A thermodynamic model in regards to the efficiency of the HTSE system was established and the quantitative effects of three key parameters, electrical efficiency (η el), electrolysis efficiency (η es), and thermal efficiency (η th) on the overall efficiency (η overall) of the HTSE system were investigated. Results showed that the contribution of η el, η es, η th to the overall efficiency were about 70%, 22%, and 8%, respectively. As temperatures increased from 500 °C to 1000 °C, the effect of η el on η overall decreased gradually and the η es effect remained almost constant, while the η th effect increased gradually. The overall efficiency of the high-temperature gas-cooled reactor (HTGR) coupled with the HTSE system under different conditions was also calculated. With the increase of electrical, electrolysis, and thermal efficiency, the overall efficiencies were anticipated to increase from 33% to a maximum of 59% at 1000 °C, which is over two times higher than that of the conventional alkaline water electrolysis.

Towards a thermodynamics of active matter.

Science.gov (United States)

Takatori, S C; Brady, J F

2015-03-01

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

Thermodynamics of high-temperature and high-density hadron gas by a numerical simulation

Energy Technology Data Exchange (ETDEWEB)

Sasaki, Nobuo; Miyamura, Osamu [Hiroshima Univ., Higashi-Hiroshima (Japan). Dept. of Physics

1998-07-01

We study thermodynamical properties of hot and dense hadronic gas an event generator URASiMA. In our results, the increase of temperature is suppressed. It indicates that hot and dense hadronic gas has a large specific heat at constant volume. (author)

Thermodynamic data for selected gas impurities in the primary coolant of high-temperature gas-cooled reactors

International Nuclear Information System (INIS)

Feber, R.C.

1976-12-01

The literature of thermodynamic data for selected fission-product species is reviewed and supplemented in support of complex chemical equilibrium calculations applied to fission-product distributions in the primary coolant of high-temperature gas-cooled reactors. Thermodynamic functions and heats and free energies of formation are calculated and tabulated to 3000 0 K for CsI (s,l,g), Cs 2 I 2 (g), CH 3 I(g), COI 2 (g), and CsH(g). 79 references

Thermodynamic modelling of clay dehydration, stability and compositional evolution with temperature, pressure and H2O activity

International Nuclear Information System (INIS)

Vidal, O.; Dubacq, B.

2010-01-01

Document available in extended abstract form only. Full text of publication follows: The evaluation of the performance of clay-rich barrier considered for the disposal of radioactive waste and a reliable prediction of the impact of repository-induced disturbances upon the confinement properties of clay-rich geological formations requires reliable thermodynamic models for clay minerals. Such models have to take into account the variation of the hydration state of smectite as a function of temperature, pressure and water activity. We propose the first macroscopic thermodynamic model that account for the stepwise dehydration with increasing temperature or decreasing H 2 O activity of K, Na, Ca and Mg-smectite. The model relies on the relative stability of the different solid-solutions that describe the hydration of di- or tri-octahedral-smectites containing 0, 1, 2 or 3 interlayer water layers. The inclusion of anhydrous mica end-members makes it possible to cover, with the same solid-solution model, the entire range of composition from low-charge to high-charge smectite, through illite to mica. Non-ideal Margules parameters were used to describe the non-ideality of the solid solutions between the hydrated and dehydrated smectite end-members. Standard state properties of all smectite end-members as well as Ca- and Mg-muscovite and -phlogopite were initially estimated by oxide summation. These values were then refined and the other non-ideal interactions were estimated on the basis of different experimental data. The stepwise dehydration of smectite, and its stability and compatibility relations were calculated by Gibbs free energy minimizing. Our results account for the progressive evolution of smectite to inter-layered illite/smectite and then to mica, as observed in nature and experiments, and our model provides an explanation for the thermodynamic stability of smectite and illite/ smectite compared to mica + kaolinite or pyrophyllite assemblages. The results

Thermodynamics of low-temperature phyllosilicates: from a macroscopic perspective towards achieving atomistic simulation

International Nuclear Information System (INIS)

Dubacq, B.

2008-12-01

Phyllosilicates are important minerals in metamorphic petrology as well as in waste storage sites where clays are extensively used. Despite this fact, there is no thermodynamic model allowing to describe and to predict properly the behaviour of clay minerals (for example variation of volume with dehydration) and their phase relations with other minerals in metamorphic conditions. Inversely, the thermodynamic models of phengites are well constrained at high pressure and temperature but do not allow accurate thermo-barometric estimations at temperatures less than about 350 C. In this study, we propose two new thermodynamic models for smectites, illites, mixed-layers illites / smectites and phengites. With these models, it is possible to predict the composition of stable clays at low temperature and to estimate the pressure and temperature of crystallisation of di-octahedral aluminous phyllosilicates. These models take into consideration the hydration state of clay minerals as a function of pressure, temperature and water activity. The thermodynamic properties of solid solutions and hydrated mica-like end-members have been estimated in order to reproduce experimental results of i) clay dehydration, ii) nature of stable phases, iii) calorimetric measurements, as well as known (or estimated with independent methods) pressure-temperature conditions of crystallization of phyllosilicates analyses, from diagenesis conditions to ultra - high - pressure / temperature conditions. Phase diagrams have been computed with these models in simple systems. Conditions of crystallization of phyllosilicates have been estimated on many samples, including electron microprobe compositional maps. We investigated several approaches to estimate thermodynamic properties of minerals. All these methods revealed to be insufficiently accurate to estimate standard enthalpy of formation; calculated enthalpies of formation can not be directly used for thermo-barometric estimations. However, we

Thermodynamic approach to the synthesis of silicon carbide using tetramethylsilane as the precursor at high temperature

Science.gov (United States)

Jeong, Seong-Min; Kim, Kyung-Hun; Yoon, Young Joon; Lee, Myung-Hyun; Seo, Won-Seon

2012-10-01

Tetramethylsilane (TMS) is commonly used as a precursor in the production of SiC(β) films at relatively low temperatures. However, because TMS contains much more C than Si, it is difficult to produce solid phase SiC at high temperatures. In an attempt to develop a more efficient TMS-based SiC(α) process, computational thermodynamic simulations were performed under various temperatures, working pressures and TMS/H2 ratios. The findings indicate that each solid phase has a different dependency on the H2 concentration. Consequently, a high H2 concentration results in the formation of a single, solid phase SiC region at high temperatures. Finally, TMS appears to be useful as a precursor for the high temperature production of SiC(α).

Highly efficient high temperature electrolysis

DEFF Research Database (Denmark)

Hauch, Anne; Ebbesen, Sune; Jensen, Søren Højgaard

2008-01-01

High temperature electrolysis of water and steam may provide an efficient, cost effective and environmentally friendly production of H-2 Using electricity produced from sustainable, non-fossil energy sources. To achieve cost competitive electrolysis cells that are both high performing i.e. minimum...... internal resistance of the cell, and long-term stable, it is critical to develop electrode materials that are optimal for steam electrolysis. In this article electrolysis cells for electrolysis of water or steam at temperatures above 200 degrees C for production of H-2 are reviewed. High temperature...... electrolysis is favourable from a thermodynamic point of view, because a part of the required energy can be supplied as thermal heat, and the activation barrier is lowered increasing the H-2 production rate. Only two types of cells operating at high temperature (above 200 degrees C) have been described...

Computational Thermodynamics and Kinetics-Based ICME Framework for High-Temperature Shape Memory Alloys

Science.gov (United States)

Arróyave, Raymundo; Talapatra, Anjana; Johnson, Luke; Singh, Navdeep; Ma, Ji; Karaman, Ibrahim

2015-11-01

Over the last decade, considerable interest in the development of High-Temperature Shape Memory Alloys (HTSMAs) for solid-state actuation has increased dramatically as key applications in the aerospace and automotive industry demand actuation temperatures well above those of conventional SMAs. Most of the research to date has focused on establishing the (forward) connections between chemistry, processing, (micro)structure, properties, and performance. Much less work has been dedicated to the development of frameworks capable of addressing the inverse problem of establishing necessary chemistry and processing schedules to achieve specific performance goals. Integrated Computational Materials Engineering (ICME) has emerged as a powerful framework to address this problem, although it has yet to be applied to the development of HTSMAs. In this paper, the contributions of computational thermodynamics and kinetics to ICME of HTSMAs are described. Some representative examples of the use of computational thermodynamics and kinetics to understand the phase stability and microstructural evolution in HTSMAs are discussed. Some very recent efforts at combining both to assist in the design of HTSMAs and limitations to the full implementation of ICME frameworks for HTSMA development are presented.

A thermodynamic framework for understanding temperature sensing by transient receptor potential (TRP) channels.

Science.gov (United States)

Clapham, David E; Miller, Christopher

2011-12-06

The exceptionally high temperature sensitivity of certain transient receptor potential (TRP) family ion channels is the molecular basis of hot and cold sensation in sensory neurons. The laws of thermodynamics dictate that opening of these specialized TRP channels must involve an unusually large conformational standard-state enthalpy, ΔH(o): positive ΔH(o) for heat-activated and negative ΔH(o) for cold-activated TRPs. However, the molecular source of such high-enthalpy changes has eluded neurobiologists and biophysicists. Here we offer a general, unifying mechanism for both hot and cold activation that recalls long-appreciated principles of protein folding. We suggest that TRP channel gating is accompanied by large changes in molar heat capacity, ΔC(P). This postulate, along with the laws of thermodynamics and independent of mechanistic detail, leads to the conclusion that hot- and cold-sensing TRPs operate by identical conformational changes.

Thermodynamic analysis into a heat exchanger for absorption at high temperatures

International Nuclear Information System (INIS)

Márquez-Nolasco, A.; Huicochea, A.; Torres-Merino, J.; Siqueiros, J.; Hernández, J.A.

2016-01-01

Highlights: • Energy and exergy analyses for split absorber inside an AHT were developed. • The coefficient of operation for energy and exergy were improved above 30%. • A split absorber can reduce the irreversibility up to 28%. - Abstract: The residual heat or renewable energy can be used to activate a thermodynamic cycle inside a heat transformer by absorption (AHT), in order to obtain heat with a higher temperature in whole equipment. The performance of the AHT is mainly influenced by the absorber, since the useful heat is obtained here at different operating conditions. According to this study, a split absorber can improve the performance of the AHT because of the existing absorption processes in accordance with the first and second law of thermodynamics. The proposal is to divide the heat transfer area in equal sections, where the steam supplied is equal and the strong working solution is increased for all sections, in order to diminish the irreversibility in the absorber. With respect to the basic absorber, the best results are found when the absorber has two sections, because COP can be improved from 0.307 to 0.415, while the ECOP from 0.118 to 0.160, besides the irreversibility can reduce up to almost 28%.

Systematic thermodynamic properties of actinide metal-oxygen systems at high temperatures: Emphasis on lower valence states

International Nuclear Information System (INIS)

Ackermann, R.J.; Chandrasekharaiah, M.S.

1975-01-01

The thermodynamic data for the actinide metals and oxides (thorium to curium ) have been assessed, examined for consistency, and compared with the lanthanides. Correlations relating the enthalpies of formation of the solid oxides with the corresponding aquo ions make possible the estimation of the thermodynamic properties of AmO 2 (s) and Am 2 O 3 (s) which are in accordance with vaporization data. The known thermodynamic properties of the substoichiometric dioxides MOsub(2-x)(s) at high temperatures demonstrate the relative stabilities of valence states less than 4+ and lead to the examination of stability requirements for the sesquioxides M 2 O 3 (s) and the monoxides MO(s). Sequential trends in the gaseous metals, monoxides and dioxides are examined, compared, and contrasted with the lanthanides. (author)

The temperature dependence of the BK channel activity - kinetics, thermodynamics, and long-range correlations.

Science.gov (United States)

Wawrzkiewicz-Jałowiecka, Agata; Dworakowska, Beata; Grzywna, Zbigniew J

2017-10-01

Large-conductance, voltage dependent, Ca 2+ -activated potassium channels (BK) are transmembrane proteins that regulate many biological processes by controlling potassium flow across cell membranes. Here, we investigate to what extent temperature (in the range of 17-37°C with ΔT=5°C step) is a regulating parameter of kinetic properties of the channel gating and memory effect in the series of dwell-time series of subsequent channel's states, at membrane depolarization and hyperpolarization. The obtained results indicate that temperature affects strongly the BK channels' gating, but, counterintuitively, it exerts no effect on the long-range correlations, as measured by the Hurst coefficient. Quantitative differences between dependencies of appropriate channel's characteristics on temperature are evident for different regimes of voltage. Examining the characteristics of BK channel activity as a function of temperature allows to estimate the net activation energy (E act ) and changes of thermodynamic parameters (ΔH, ΔS, ΔG) by channel opening. Larger E act corresponds to the channel activity at membrane hyperpolarization. The analysis of entropy and enthalpy changes of closed to open channel's transition suggest the entropy-driven nature of the increase of open state probability during voltage activation and supports the hypothesis about the voltage-dependent geometry of the channel vestibule. Copyright © 2017 Elsevier B.V. All rights reserved.

Thermodynamic diagrams for high temperature plasmas of air, air-carbon, carbon-hydrogen mixtures, and argon

CERN Document Server

Kroepelin, H; Hoffmann, K-U

2013-01-01

Thermodynamic Diagrams for High Temperature Plasmas of Air, Air-Carbon, Carbon-Hydrogen Mixtures, and Argon provides information relating to the properties of equilibrium gas plasmas formed from hydrocarbons, from air without argon, from pure argon, and from mixtures of air and carbon at various compositions, temperatures and pressures. The data are presented in graphical rather than tabular form to provide a clearer picture of the plasma processes investigated. This book is composed of four chapters, and begins with the introduction to the characteristics of plasmas, with emphasis on their th

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

Heat Activation of Phycomyces blakesleeanus Spores: Thermodynamics and Effect of Alcohols, Furfural, and High Pressure

Science.gov (United States)

Thevelein, Johan M.; Van Assche, Jozef A.; Carlier, Albert R.; Heremans, Karel

1979-01-01

The thermodynamic parameters for the heat activation of the sporangiospores of Phycomyces blakesleeanus were determined. For the apparent activation enthalpy (ΔH#) a value of 1,151 kJ/mol was found, whereas a value of 3,644 J./°K·mol was calculated for the apparent activation entropy (ΔS#). n-Alcohols (from methanol to octanol), phenethyl alcohol, and furfural lowered the activation temperature of P. blakesleeanus spores. The heat resistance of the spores was lowered concomitantly. The effect of the alcohols was a linear function of the concentration in the range that could be applied. When the log of the concentration needed to produce an equal shift of the activation temperature was plotted for each alochol against the log of the octanol/water partition coefficient, a straight line was obtained. The free energy of adsorption of the n-alcohols to their active sites was calculated to be −2,487 J/mol of CH2 groups. Although still inconclusive, this points toward an involvement of protein in the activation process. The effect of phenethyl alcohol was similar to the effect of n-alcohols, but furfural produced a greater shift than would be expected from the value of its partition coefficient. When the heat activation of the spores was performed under high pressure, the activation temperature was raised by 2 to 4°K/1,000 atm. However, with pressures higher than 1,000 atm (1.013 × 105 kPa) the activation temperature was lowered until the pressure became lethal (more than 2,500 atm). It is known that membrane phase transition temperatures are shifted upward by about 20°K/1,000 atm and that protein conformational changes are shifted upward by 2 to 6°K/1,000 atm. Consequently, heat activation of fungal spores seems to be triggered by a protein conformational change and not by a membrane phase transition. Activation volumes of −54.1 cm3/mol at 38°C and −79.3 cm2/mol at 40°C were found for the lowering effect of high pressure on the heat activation temperature

Thermodynamic Analysis and Optimization of a High Temperature Triple Absorption Heat Transformer

Science.gov (United States)

Khamooshi, Mehrdad; Yari, Mortaza; Egelioglu, Fuat; Salati, Hana

2014-01-01

First law of thermodynamics has been used to analyze and optimize inclusively the performance of a triple absorption heat transformer operating with LiBr/H2O as the working pair. A thermodynamic model was developed in EES (engineering equation solver) to estimate the performance of the system in terms of the most essential parameters. The assumed parameters are the temperature of the main components, weak and strong solutions, economizers' efficiencies, and bypass ratios. The whole cycle is optimized by EES software from the viewpoint of maximizing the COP via applying the direct search method. The optimization results showed that the COP of 0.2491 is reachable by the proposed cycle. PMID:25136702

Thermodynamic Analysis and Optimization of a High Temperature Triple Absorption Heat Transformer

Directory of Open Access Journals (Sweden)

Mehrdad Khamooshi

2014-01-01

Full Text Available First law of thermodynamics has been used to analyze and optimize inclusively the performance of a triple absorption heat transformer operating with LiBr/H2O as the working pair. A thermodynamic model was developed in EES (engineering equation solver to estimate the performance of the system in terms of the most essential parameters. The assumed parameters are the temperature of the main components, weak and strong solutions, economizers’ efficiencies, and bypass ratios. The whole cycle is optimized by EES software from the viewpoint of maximizing the COP via applying the direct search method. The optimization results showed that the COP of 0.2491 is reachable by the proposed cycle.

Thermodynamic Properties of a Double Ring-Shaped Quantum Dot at Low and High Temperatures

Science.gov (United States)

Khordad, R.; Sedehi, H. R. Rastegar

2018-02-01

In this work, we study thermodynamic properties of a GaAs double ring-shaped quantum dot under external magnetic and electric fields. To this end, we first solve the Schrödinger equation and obtain the energy levels and wave functions, analytically. Then, we calculate the entropy, heat capacity, average energy and magnetic susceptibility of the quantum dot in the presence of a magnetic field using the canonical ensemble approach. According to the results, it is found that the entropy is an increasing function of temperature. At low temperatures, the entropy increases monotonically with raising the temperature for all values of the magnetic fields and it is independent of the magnetic field. But, the entropy depends on the magnetic field at high temperatures. The entropy also decreases with increasing the magnetic field. The heat capacity and magnetic susceptibility show a peak structure. The heat capacity reduces with increasing the magnetic field at low temperatures. The magnetic susceptibility shows a transition between diamagnetic and paramagnetic below for T<4 K. The transition temperature depends on the magnetic field.

Study of elastic and thermodynamic properties of uranium dioxide under high temperature and pressure with density functional theory

International Nuclear Information System (INIS)

Zhou Mu; Wang Feng; Zheng Zhou; Liu Xiankun; Jiang Tao

2013-01-01

The elastic and thermodynamic properties of UO 2 under extreme physical condition are studied by using the density functional theory and quasi-harmonic Debye model. Results show that UO 2 is still stable ionic crystal under high temperatures, and pressures. Tetragonal shear constant is steady under high pressures and temperatures, while elastic constant C 44 is stable under high temperatures, but rises with pressure sharply. Bulk modulus, shear modulus and Young's modulus increase with pressure rapidly, but temperature would not cause evident debasement of the moduli, all of which indicate that UO 2 has excellent mechanical properties. Heat capacity of different pressures increases with temperature and is close to the Dulong-Petit limit near 1000 K. Debye temperature decreases with temperature, and increases with pressure. Under low pressure, thermal expansion coefficient raises with temperature rapidly, and then gets slow at higher pressure and temperature. Besides, the thermal expansion coefficient of UO 2 is much lower than that of other nuclear materials. (authors)

Is applicable thermodynamics of negative temperature for living organisms?

Science.gov (United States)

Atanasov, Atanas Todorov

2017-11-01

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

Thermodynamic study contribution of U-Fe and U-Ga alloys by high temperature mass spectroscopy, and of the wetting of yttrium oxide by uranium

International Nuclear Information System (INIS)

Gardie, P.

1992-01-01

High temperature thermodynamic properties study of U-Fe and U-Ga alloys, and wetting study of yttrium oxide by uranium are presented. High temperature mass spectrometry coupled to a Knudsen effusion multi-cell allows to measure iron activity in U-Fe alloys and of gallium in U-Ga alloys, the U activity is deduced from Gibbs-Duhem equation. Wetting of the system U/Y_2O_3_-_x is studied between 1413 K and 1973 K by the put drop method visualized by X-rays. This technique also furnishes density, surface tension of U and of U-Fe alloys put on Y_2O_3_-_x. A new model of the interfacial oxygen action on wetting is done for the system U/Y_2O_3_-_x. (A.B.)

High temperature chemistry. Progress report, 1 November 1974--31 October 1975

International Nuclear Information System (INIS)

Gilles, P.W.

1975-01-01

Activities are described under the topics of education; publications and talks;research progress highlights; space and facilities; level of activity; and miscellaneous. Current research is reported for the high temperature thermodynamics and vaporization of the titanium oxides, the vaporization of the rare-earth borides, the phase studies on the Zr-Nb-O system, the studies on high-molecular weight inorganic species, and the kinetic studies on high-temperature vaporization processes

Operational methods of thermodynamics. Volume 1 - Temperature measurement

Science.gov (United States)

Eder, F. X.

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

Thermodynamic power stations at low temperatures

Science.gov (United States)

Malherbe, J.; Ployart, R.; Alleau, T.; Bandelier, P.; Lauro, F.

The development of low-temperature thermodynamic power stations using solar energy is considered, with special attention given to the choice of the thermodynamic cycle (Rankine), working fluids (frigorific halogen compounds), and heat exchangers. Thermomechanical conversion machines, such as ac motors and rotating volumetric motors are discussed. A system is recommended for the use of solar energy for irrigation and pumping in remote areas. Other applications include the production of cold of fresh water from brackish waters, and energy recovery from hot springs.

Prediction study on mechanical and thermodynamic properties of orthorhombic Mg2SiO4 under high temperature

International Nuclear Information System (INIS)

Zhou, Jianting; Zhang, Hong; Chen, Yue; Shong, Jun; Chen, Zhuo; Yang, Juan; Zheng, Zhou; Wang, Feng

2014-01-01

In this work, based on density functional theory and quasi-harmonic Debye model, mechanical and thermodynamic properties of orthorhombic Mg 2 SiO 4 under high temperature are predicted. We found out that α-Mg 2 SiO 4 is mechanically stable under the condition from about 0 to 74 GPa. Results indicate that the main cause of mechanical instability is high pressure, and the effect caused by high temperature is small. C 11 , C 22 , C 33 , B and v p reduce with temperature just a little and increase with pressure obviously. Mg 2 SiO 4 has excellent resistance to strong compression; however the resistance to shear is unsatisfactory. The C v tends to the Petit and Dulong limit at high temperature under any pressure, and it is proportional to T 3 at extremely low temperature. Pressure has an opposite effect on C v than temperature. The suppressed effect on C v caused by pressure is not obvious under low and very high temperature. Mg 2 SiO 4 has three different thermal expansion coefficients (α) along a-, b- and c-axes, and α a <α c <α b . α increases rapidly at low temperature (about <300 K), and slows down at high temperature. High pressure would greatly suppress expansion caused by temperature. Nevertheless, increasing tendency of α b and α c is still obvious under high pressure, especially α b . All the properties are mainly due to Si–O covalent bonds and their directions

Thermodynamic properties of bcc crystals at high temperatures: The transition metals

International Nuclear Information System (INIS)

MacDonald, R.A.; Shukla, R.C.

1985-01-01

The second-neighbor central-force model of a bcc crystal, previously used in lowest-order anharmonic perturbation theory to calculate the thermodynamic properties of the alkali metals, is here applied to the transition metals V, Nb, Ta, Mo, and W. The limitations of the model are apparent in the thermal-expansion results, which fall away from the experimental trend above about 1800 K. The specific heat similarly fails to exhibit the sharp rise that is observed at higher temperatures. A static treatment of vacancies cannot account for the difference between theory and experiment. The electrons have been taken into account by using a model that specifically includes d-band effects in the electron ground-state energy. The results thus obtained for the bulk moduli are quite satisfactory. In the light of these results, we discuss the prerequisites for a better treatment of metals when the electrons play an important role in determining the thermodynamic properties

A methodology for thermodynamic simulation of high temperature, internal reforming fuel cell systems

Science.gov (United States)

Matelli, José Alexandre; Bazzo, Edson

This work presents a methodology for simulation of fuel cells to be used in power production in small on-site power/cogeneration plants that use natural gas as fuel. The methodology contemplates thermodynamics and electrochemical aspects related to molten carbonate and solid oxide fuel cells (MCFC and SOFC, respectively). Internal steam reforming of the natural gas hydrocarbons is considered for hydrogen production. From inputs as cell potential, cell power, number of cell in the stack, ancillary systems power consumption, reformed natural gas composition and hydrogen utilization factor, the simulation gives the natural gas consumption, anode and cathode stream gases temperature and composition, and thermodynamic, electrochemical and practical efficiencies. Both energetic and exergetic methods are considered for performance analysis. The results obtained from natural gas reforming thermodynamics simulation show that the hydrogen production is maximum around 700 °C, for a steam/carbon ratio equal to 3. As shown in the literature, the found results indicate that the SOFC is more efficient than MCFC.

Physiochemical and Thermodynamic Characterization of Highly Active Mutated Aspergillus niger β-glucosidase for Lignocellulose Hydrolysis.

Science.gov (United States)

Javed, Muhammad Rizwan; Rashid, Muhammad Hamid; Riaz, Muhammad; Nadeem, Habibullah; Qasim, Muhammad; Ashiq, Nourin

2018-01-01

Cellulose represents a major source of fermentable sugars in lignocellulosic biomass and a combined action of hydrolytic enzymes (exoglucanases , endoglucanases and β-glucosidases) is required to effectively convert cellulose to glucose that can be fermented to bio-ethanol. However, in-order to make the production of bio-ethanol an economically feasible process, the costs of the enzymes to be used for hydrolysis of the raw material need to be reduced and an increase in specific activity or production efficiency of cellulases is required. Among the cellulases, β-glucosidase not only hydrolyzes cellobiose to glucose but it also reduces the cellobiose inhibition, resulting in efficient functioning of endo- and exo-glucanases. Therefore, in the current study kinetic and thermodynamic characteristics of highly active β-glucosidase from randomly mutated Aspergillus niger NIBGE-06 have been evaluated for its industrial applications. The main objective of this study was the identification of mutations and determination of their effect on the physiochemical, kinetic and thermodynamic characteristics of β-glucosidase activity and stability. Pure cultures of Aspergillus niger NIBGE and its 2-Deoxy-D-glucose resistant γ-rays mutant Aspergillus niger NIBGE-06 were grown on Vogel's medium containing wheat bran (3% w/v), at 30±1 °C for 96-108 h. Crude enzymes from both strains were subjected to ammonium sulfate precipitation and column chromatography on Fast Protein Liquid Chromatography (FPLC) system. The purified β-glucosidases from both fungal sources were characterized for their native and subunit molecular mass through FPLC and SDS-PAGE, respectively. The purified enzymes were then comparatively characterized for their optimum temperature, activation energy (Ea), temperature quotient (Q10), Optimum pH, Heat of ionization (ΔHI) of active site residues , Michaelis-Menten constants (Vmax, Km, kcat and kcat/Km) and thermodynamics of irreversible inactivation through

Thermodynamic study of residual heat from a high temperature nuclear reactor to analyze its viability in cogeneration processes

International Nuclear Information System (INIS)

Santillan R, A.; Valle H, J.; Escalante, J. A.

2015-09-01

In this paper the thermodynamic study of a nuclear power plant of high temperature at gas turbine (GTHTR300) is presented for estimating the exploitable waste heat in a process of desalination of seawater. One of the most studied and viable sustainable energy for the production of electricity, without the emission of greenhouse gases, is the nuclear energy. The fourth generation nuclear power plants have greater advantages than those currently installed plants; these advantages have to do with security, increased efficiencies and feasibility to be coupled to electrical cogeneration processes. In this paper the thermodynamic study of a nuclear power plant type GTHTR300 is realized, which is selected by greater efficiencies and have optimal conditions for use in electrical cogeneration processes due to high operating temperatures, which are between 700 and 950 degrees Celsius. The aim of the study is to determine the heat losses and the work done at each stage of the system, determining where they are the greatest losses and analyzing in that processes can be taken advantage. Based on the study was appointed that most of the energy losses are in form of heat in the coolers and usually this is emitted into the atmosphere without being used. From the results a process of desalination of seawater as electrical cogeneration process is proposed. This paper contains a brief description of the operation of the nuclear power plant, focusing on operation conditions and thermodynamic characteristics for the implementation of electrical cogeneration process, a thermodynamic analysis based on mass and energy balance was developed. The results allow quantifying the losses of thermal energy and determining the optimal section for coupling of the reactor with the desalination process, seeking to have a great overall efficiency. (Author)

First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure

Directory of Open Access Journals (Sweden)

R. Yang

2017-12-01

Full Text Available The optical, elastic anisotropic and thermodynamic properties of TiN in the NaCl (B1 structure are analyzed in detail in the temperature range from 0 to 2000 K and the pressure range from 0 to 20 GPa. From the calculated dielectric constants, a first order isostructural phase transition between 29 and 30 GPa is found for TiN. The absorption spectra exhibit high values ranging from the far infrared region to the ultra-violet one. The anisotropy value of Young's modulus of TiN is smaller than that of c-BN at 0 GPa and the anisotropy of TiN clearly increases with an increase of pressure. The effects of pressure and temperature on the bulk modulus, Grüneisen parameter, Gibbs free energy, and Debye temperature are significant. The Grüneisen parameter of TiN is much larger than that of c-BN. At temperatures below 1000 K, TiN's heat capacity is much larger than that of c-BN.

The thermodynamic characteristics of high efficiency, internal-combustion engines

International Nuclear Information System (INIS)

Caton, Jerald A.

2012-01-01

Highlights: ► The thermodynamics of an automotive engine are determined using a cycle simulation. ► The net indicated thermal efficiency increased from 37.0% to 53.9%. ► High compression ratio, lean mixtures and high EGR were the important features. ► Efficiency increased due to lower heat losses, and increased work conversion. ► The nitric oxides were essentially zero due to the low combustion temperatures. - Abstract: Recent advancements have demonstrated new combustion modes for internal combustion engines that exhibit low nitric oxide emissions and high thermal efficiencies. These new combustion modes involve various combinations of stratification, lean mixtures, high levels of EGR, multiple injections, variable valve timings, two fuels, and other such features. Although the exact combination of these features that provides the best design is not yet clear, the results (low emissions with high efficiencies) are of major interest. The current work is directed at determining some of the fundamental thermodynamic reasons for the relatively high efficiencies and to quantify these factors. Both the first and second laws are used in this assessment. An automotive engine (5.7 l) which included some of the features mentioned above (e.g., high compression ratios, lean mixtures, and high EGR) was evaluated using a thermodynamic cycle simulation. These features were examined for a moderate load (bmep = 900 kPa), moderate speed (2000 rpm) condition. By the use of lean operation, high EGR levels, high compression ratio and other features, the net indicated thermal efficiency increased from 37.0% to 53.9%. These increases are explained in a step-by-step fashion. The major reasons for these improvements include the higher compression ratio and the dilute charge (lean mixture, high EGR). The dilute charge resulted in lower temperatures which in turn resulted in lower heat loss. In addition, the lower temperatures resulted in higher ratios of the specific heats which

Thermodynamics of Quantum Gases for the Entire Range of Temperature

Science.gov (United States)

Biswas, Shyamal; Jana, Debnarayan

2012-01-01

We have analytically explored the thermodynamics of free Bose and Fermi gases for the entire range of temperature, and have extended the same for harmonically trapped cases. We have obtained approximate chemical potentials for the quantum gases in closed forms of temperature so that the thermodynamic properties of the quantum gases become…

Thermodynamic and structural characteristics of cement minerals at elevated temperature

International Nuclear Information System (INIS)

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

1994-05-01

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

First-Principle Calculations for Thermodynamic Properties of LiBC Under High Temperature and High Pressure

Institute of Scientific and Technical Information of China (English)

LIU Zhong-Li; CHENG Yan; TAN Ni-Na; GOU Qing-Quan

2006-01-01

The thermodynamic properties of LiBC are investigated by using the full-potential linearized muffin-tin orbital method (FP-LMTO) within the frame of density functional theory (DFT) and using the quasi-harmonic Debye model. The dependencies of the normalized lattice parameters a/a0 and c/c0, the ratio (c/a)/2, the normalized primitive volume V/V0 on pressure and temperature are successfully obtained. It is found that the interlayer covalent interactions (Li-B bonds or Li-C bonds) are more sensitive to temperature and pressure than intralayer ones (B-C bonds), as gives rise to the extreme lattice anisotropy in the bulk hcp LiBC.

On equivalence of high temperature series expansion and coupling parameter series expansion in thermodynamic perturbation theory of fluids

International Nuclear Information System (INIS)

Sai Venkata Ramana, A.

2014-01-01

The coupling parameter series expansion and the high temperature series expansion in the thermodynamic perturbation theory of fluids are shown to be equivalent if the interaction potential is pairwise additive. As a consequence, for the class of fluids with the potential having a hardcore repulsion, if the hard-sphere fluid is chosen as reference system, the terms of coupling parameter series expansion for radial distribution function, direct correlation function, and Helmholtz free energy follow a scaling law with temperature. The scaling law is confirmed by application to square-well fluids

Thermodynamics of the CSCl-H2O system at low temperatures

International Nuclear Information System (INIS)

Monnin, C.; Dubois, M.

1999-01-01

The interpretation of fluid-inclusion data requires knowledge of phase diagrams at low (subfreezing) temperatures. From the example of the CsCl-H 2 O system, we here investigate the possibility to build such diagrams from thermodynamic models of aqueous solutions parameterized at higher temperatures. Holmes and Mesmer (1983) have built a model for the thermodynamic properties of CsCl(aq) based on Pitzer's equation fit to thermodynamic data mainly at temperatures above 0 C along with a few freezing-point-depression data down to -8 C. We show how this model can be used along with the published water-ice equilibrium constant and thermodynamic data at 25 C for Cs + (aq), Cl - (aq) and CsCl(s), to predict with confidence the ice-liquid-vapor (ILV) and the salt-liquid-vapor (SLV) curves down to the eutectic temperature for the CsCl-H 2 O system. (orig.)

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

A study on different thermodynamic cycle schemes coupled with a high temperature gas-cooled reactor

International Nuclear Information System (INIS)

Qu, Xinhe; Yang, Xiaoyong; Wang, Jie

2017-01-01

Highlights: • The features of three different power generation schemes, including closed Brayton cycle, non-reheating combined cycle and reheating combined cycle, coupled with high temperature gas-cooled reactor (HTGR) were investigated and compared. • The effects and mechanism of reactor core outlet temperature, compression ratio and other key parameters over cycle characteristics were analyzed by the thermodynamic models.. • It is found that reheated combined cycle has the highest efficiency. Reactor outlet temperature and main steam parameters are key factors to improve the cycle’s performance. - Abstract: With gradual increase in reactor outlet temperature, the efficient power conversion technology has become one of developing trends of (very) high temperature gas-cooled reactors (HTGRs). In this paper, different cycle power generation schemes for HTGRs were systematically studied. Physical and mathematical models were established for these three cycle schemes: closed Brayton cycle, simple combined cycle, and reheated combined cycle. The effects and mechanism of key parameters such as reactor core outlet temperature, reactor core inlet temperature and compression ratio on the features of these cycles were analyzed. Then, optimization results were given with engineering restrictive conditions, including pinch point temperature differences. Results revealed that within the temperature range of HTGRs (700–900 °C), the reheated combined cycle had the highest efficiency, while the simple combined cycle had the lowest efficiency (900 °C). The efficiencies of the closed Brayton cycle, simple combined cycle and reheated combined cycle are 49.5%, 46.6% and 50.1%, respectively. These results provide insights on the different schemes of these cycles, and reveal the effects of key parameters on performance of these cycles. It could be helpful to understand and develop a combined cycle coupled with a high temperature reactor in the future.

Thermodynamic and transport properties of two-temperature SF6 plasmas

International Nuclear Information System (INIS)

Wang Weizong; Rong Mingzhe; Wu Yi; Spencer, Joseph W.; Yan, Joseph D.; Mei, DanHua

2012-01-01

This paper deals with thermodynamic and transport properties of SF 6 plasmas in a two-temperature model for both thermal equilibrium and non-equilibrium conditions. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and Guldberg-Waage equation according to deviation of van de Sanden et al. Transport properties including diffusion coefficient, viscosity, thermal conductivity, and electrical conductivity are calculated with most recent collision interaction potentials by adopting Devoto’s electron and heavy particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of Chapman–Enskog method. The results are computed for various values of pressures from 0.1 atm to 10 atm and ratios of the electron temperature to the heavy particle temperature from 1 to 20 with electron temperature range from 300 to 40 000 K. In the local thermodynamic equilibrium regime, results are compared with available results of previously published studies.

A comparison of irradiance responsivity and thermodynamic temperature measurement between PTB and NIM

International Nuclear Information System (INIS)

Lu, X.; Yuan, Z.; Anhalt, K.; Taubert, R. D.

2013-01-01

This paper describes a comparison between PTB and NIM in the field of absolute spectral-band radiometry and thermodynamic temperature measurement. For the comparison a NIM made interference filter radiometer with a centre wavelength of 633 nm was taken to PTB. The filter radiometer was calibrated at NIM and PTB with respect to spectral irradiance responsivity. For the integral value in the band-pass range an agreement of 0.1% was observed in both calibrations. In a next step, the 633 nm filter radiometer was used to measure the temperature of a high-temperature blackbody in comparison to an 800 nm filter radiometer of PTB in the temperature range between 1400 K and 2750 K. The thermodynamic temperature measured by the two filter radiometers agreed to within 0.2 K to 0.5 K with an estimated measurement uncertainty ranging between 0.1 K and 0.4 K (k=1)

Theoretical prediction of thermodynamic activities of liquid Au-Sn-X (X=Bi, Sb, Zn) solder systems

Energy Technology Data Exchange (ETDEWEB)

Awe, O.E., E-mail: draweoe2004@yahoo.com [Department of Physics, University of Ibadan, Ibadan (Nigeria); Department of Physics and Engineering Physics, Obafemi Awolowo University, Ile-Ife (Nigeria); Oshakuade, O.M. [Department of Physics, University of Ibadan, Ibadan (Nigeria)

2017-02-15

Molecular interaction volume model has been theoretically used to predict the thermodynamic activities of tin in Au-Sn-Bi and Au-Sn-Sb and the thermodynamic activity of zinc in Au-Sn-Zn at experimental temperatures 800 K, 873 K and 973 K, respectively. On the premise of agreement between the predicted and experimental values, we predicted the activities of the remaining two components in each of the three systems. This prediction was extended from three cross-sections to five cross-sections, and to temperature range 400–600 K, relevant for applications. Iso-activities were plotted. Results show that addition of tin reduces the tendency for chemical short range order in both Au-Sb and Au-Zn systems, while addition of gold and bismuth, respectively, reduce the tendency for chemical short range order in Sn-Sb and Au-Sn systems. Also, we found that, in the desired high-temperature region for applications, while a combination of chemical order and miscibility of components exist in both Au-Sn-Bi and Au-Sn-Zn systems, only chemical order exist in the Au-Sn-Sb system. Results, further show that increase in temperature reduces the phase separation tendency in Au-Sn-Bi system.

Thermodynamics of a classical ideal gas at arbitrary temperatures

OpenAIRE

Pal, Palash B.

2002-01-01

We propose a fundamental relation for a classical ideal gas that is valid at all temperatures with remarkable accuracy. All thermodynamical properties of classical ideal gases can be deduced from this relation at arbitrary temperature.

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

Insight into the Am-O Phase Equilibria: A Thermodynamic Study Coupling High-Temperature XRD and CALPHAD Modeling.

Science.gov (United States)

Epifano, Enrica; Guéneau, Christine; Belin, Renaud C; Vauchy, Romain; Lebreton, Florent; Richaud, Jean-Christophe; Joly, Alexis; Valot, Christophe; Martin, Philippe M

2017-07-03

In the frame of minor actinide transmutation, americium can be diluted in UO 2 and (U, Pu)O 2 fuels burned in fast neutron reactors. The first mandatory step to foresee the influence of Am on the in-reactor behavior of transmutation targets or fuel is to have fundamental knowledge of the Am-O binary system and, in particular, of the AmO 2-x phase. In this study, we coupled HT-XRD (high-temperature X-ray diffraction) experiments with CALPHAD thermodynamic modeling to provide new insights into the structural properties and phase equilibria in the AmO 2-x -AmO 1.61+x -Am 2 O 3 domain. Because of this approach, we were able for the first time to assess the relationships between temperature, lattice parameter, and hypostoichiometry for fcc AmO 2-x . We showed the presence of a hyperstoichiometric existence domain for the bcc AmO 1.61+x phase and the absence of a miscibility gap in the fcc AmO 2-x phase, contrary to previous representations of the phase diagram. Finally, with the new experimental data, a new CALPHAD thermodynamic model of the Am-O system was developed, and an improved version of the phase diagram is presented.

Thermodynamics of the CSCl-H{sub 2}O system at low temperatures

Energy Technology Data Exchange (ETDEWEB)

Monnin, C. [Centre National de la Recherche Scientifique (CNRS), 31 - Toulouse (France). Lab. de Geochimie; Dubois, M. [Centre National de la Recherche Scientifique (CNRS), 59 - Villeneuve d`Ascq (France). Lab. de Sedimentologie et Geodynamique

1999-05-01

The interpretation of fluid-inclusion data requires knowledge of phase diagrams at low (subfreezing) temperatures. From the example of the CsCl-H{sub 2}O system, we here investigate the possibility to build such diagrams from thermodynamic models of aqueous solutions parameterized at higher temperatures. Holmes and Mesmer (1983) have built a model for the thermodynamic properties of CsCl(aq) based on Pitzer`s equation fit to thermodynamic data mainly at temperatures above 0 C along with a few freezing-point-depression data down to -8 C. We show how this model can be used along with the published water-ice equilibrium constant and thermodynamic data at 25 C for Cs{sup +}(aq), Cl{sup -}(aq) and CsCl(s), to predict with confidence the ice-liquid-vapor (ILV) and the salt-liquid-vapor (SLV) curves down to the eutectic temperature for the CsCl-H{sub 2}O system. (orig.)

Magnetization process and low-temperature thermodynamics of a spin-1/2 Heisenberg octahedral chain

Science.gov (United States)

Strečka, Jozef; Richter, Johannes; Derzhko, Oleg; Verkholyak, Taras; Karľová, Katarína

2018-05-01

Low-temperature magnetization curves and thermodynamics of a spin-1/2 Heisenberg octahedral chain with the intra-plaquette and monomer-plaquette interactions are examined within a two-component lattice-gas model of hard-core monomers, which takes into account all low-lying energy modes in a highly frustrated parameter space involving the monomer-tetramer, localized many-magnon and fully polarized ground states. It is shown that the developed lattice-gas model satisfactorily describes all pronounced features of the low-temperature magnetization process and the magneto-thermodynamics such as abrupt changes of the isothermal magnetization curves, a double-peak structure of the specific heat or a giant magnetocaloric effect.

Temperature and pressure dependent thermodynamic behavior of 2H-CuInO2

Science.gov (United States)

Bhamu, K. C.

2018-05-01

Density functional theory and quasi-harmonic Debye model has been used to study the thermodynamic properties of 2H-CuInO2. At the optimized structural parameters, pressure (0 to 80 GPa) dependent variation in the various thermodynamic properties, i.e. unit cell volume (V), bulk modulus (B), specific heat (Cv), Debye temperature (θD), Grüneisen parameter (γ) and thermal expansion coefficient (α) are calculated for various temperature values. The results predict that the pressure has significant effect on unit cell volume and bulk modulus while the temperature shows negligible effect on both parameters. With increasing temperature thermal expansion coefficient increase while with increasing pressure it decreases. The specific heat remains close to zero for ambient pressure and temperature values and it increases with increasing temperature. It is observed that the pressure has high impact on Debye temperature and Grüneisen parameter instead of temperature. Debye temperature and Grüneisen parameter both remains almost constant for the temperature range (0-300K) while Grüneisen parameter decrease with increasing pressure at constant temperature and Debye temperature increases rapidly with increasing pressure. An increase in Debye temperature with respect to pressure shows that the thermal vibration frequency changes rapidly.

Two-temperature thermodynamic and transport properties of SF6–Cu plasmas

International Nuclear Information System (INIS)

Wu, Yi; Chen, Zhexin; Yang, Fei; Rong, Mingzhe; Sun, Hao; Cressault, Yann; Murphy, Anthony B; Guo, Anxiang; Liu, Zirui

2015-01-01

SF 6 and Cu are widely adopted in electrical equipment as a dielectric medium and for conductive components, respectively. SF 6 –Cu plasmas are frequently formed, particularly in high-voltage circuit breaker arcs and fault current arcs, due to erosion of the Cu components. In this paper, calculated values of the thermodynamic and transport properties of plasmas in SF 6 –Cu mixtures are presented for both thermal equilibrium and non-equilibrium conditions. The composition is determined by the two-temperature Saha equation and Guldberg–Waage equation in the form derived by van de Sanden. The composition and the thermodynamic properties are evaluated through a classical statistical mechanics approach. For the transport coefficients, the simplified Chapman–Enskog method developed by Devoto, which decouples the electrons and heavy species, has been applied using the most recent collision integrals. The thermodynamic and transport properties are calculated for different electron temperatures (300–40 000 K), ratios of electron to heavy-species temperature (1–10), pressures (0.1–10 atm) and copper molar proportions (0–50%). It is found that deviations from thermal equilibrium strongly affect the thermodynamic and transport properties of the SF 6 –Cu plasmas. Further, the presence of copper has different effects on some of the properties for plasmas in and out of thermal equilibrium. The main reason for these changes is that dissociation reactions are delayed for non-thermal equilibrium plasmas, which in turn influences the ionization reactions that occur. (paper)

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.

Evidence, temperature, and the laws of thermodynamics.

Science.gov (United States)

Vieland, Veronica J

2014-01-01

A primary purpose of statistical analysis in genetics is the measurement of the strength of evidence for or against hypotheses. As with any type of measurement, a properly calibrated measurement scale is necessary if we want to be able to meaningfully compare degrees of evidence across genetic data sets, across different types of genetic studies and/or across distinct experimental modalities. In previous papers in this journal and elsewhere, my colleagues and I have argued that geneticists ought to care about the scale on which statistical evidence is measured, and we have proposed the Kelvin temperature scale as a template for a context-independent measurement scale for statistical evidence. Moreover, we have claimed that, mathematically speaking, evidence and temperature may be one and the same thing. On first blush, this might seem absurd. Temperature is a property of systems following certain laws of nature (in particular, the 1st and 2nd Law of Thermodynamics) involving very physical quantities (e.g., energy) and processes (e.g., mechanical work). But what do the laws of thermodynamics have to do with statistical systems? Here I address that question. © 2014 S. Karger AG, Basel.

Thermodynamic evaluation of supercritical oxy-type power plant with high-temperature three-end membrane for air separation

Directory of Open Access Journals (Sweden)

Kotowicz Janusz

2014-09-01

Full Text Available Among the technologies which allow to reduce greenhouse gas emissions, mainly of carbon dioxide, special attention deserves the idea of ‘zero-emission’ technology based on boilers working in oxy-combustion technology. In the paper a thermodynamic analysis of supercritical power plant fed by lignite was made. Power plant consists of: 600 MW steam power unit with live steam parameters of 650 °C/30 MPa and reheated steam parameters of 670 °C/6 MPa; circulating fluidized bed boiler working in oxy-combustion technology; air separation unit and installation of the carbon dioxide compression. Air separation unit is based on high temperature membrane working in three-end technology. Models of steam cycle, circulation fluidized bed boiler, air separation unit and carbon capture installation were made using commercial software. After integration of these models the net electricity generation efficiency as a function of the degree of oxygen recovery in high temperature membrane was analyzed.

A redefinition of Hawking temperature on the event horizon: Thermodynamical equilibrium

International Nuclear Information System (INIS)

Saha, Subhajit; Chakraborty, Subenoy

2012-01-01

In this Letter we have used the recently introduced redefined Hawking temperature on the event horizon and investigated whether the generalized second law of thermodynamics (GSLT) and thermodynamic equilibrium holds for both the event and the apparent horizons. Here we have considered FRW universe and examined the GSLT and thermodynamic equilibrium with three examples. Finally, we have concluded that from the thermodynamic viewpoint, the universe bounded by the event horizon is more realistic than that by the apparent horizon at least for some examples.

Indirect Determination of the Thermodynamic Temperature of a Gold Fixed-Point Cell

Science.gov (United States)

Battuello, M.; Girard, F.; Florio, M.

2010-09-01

Since the value T 90(Au) was fixed on the ITS-90, some determinations of the thermodynamic temperature of the gold point have been performed which form, with other renormalized results of previous measurements by radiation thermometry, the basis for the current best estimates of ( T - T 90)Au = 39.9 mK as elaborated by the CCT-WG4. Such a value, even if consistent with the behavior of T - T 90 differences at lower temperatures, is quite influenced by the low values of T Au as determined with few radiometric measurements. At INRIM, an independent indirect determination of the thermodynamic temperature of gold was performed by means of a radiation thermometry approach. A fixed-point technique was used to realize approximated thermodynamic scales from the Zn point up to the Cu point. A Si-based standard radiation thermometer working at 900 nm and 950 nm was used. The low uncertainty presently associated to the thermodynamic temperature of fixed points and the accuracy of INRIM realizations, allowed scales with an uncertainty lower than 0.03 K in terms of the thermodynamic temperature to be realized. A fixed-point cell filled with gold, 99.999 % in purity, was measured, and its freezing temperature was determined by both interpolation and extrapolation. An average T Au = 1337.395 K was found with a combined standard uncertainty of 23 mK. Such a value is 25 mK higher than the presently available value as derived by the CCT-WG4 value of ( T - T 90)Au = 39.9 mK.

Bethe ansatz approach to quantum sine Gordon thermodynamics and finite temperature excitations

International Nuclear Information System (INIS)

Zotos, X.

1982-01-01

Takahashi and Suzuki (TS) using the Bethe ansatz method developed a formalism for the thermodynamics of the XYZ spin chain. Translating their formalism to the quantum sine-Gordon system, the thermodynamics and finite temperature elementary excitations are analyzed. Criteria imposed by TS on the allowed states simply correspond to the condition of normalizability of the wave functions. A set of coupled nonlinear integral equations for the thermodynamic equilibrium densities for particular values of the coupling constant in the attractive regime is derived. Solving numerically these Bethe ansatz equations, curves of the specific heat as a function of temperature are obtained. The soliton contribution peaks at a temperature of about 0.4 soliton masses shifting downward as the classical limit is approached. The weak coupling regime is analyzed by deriving the Bethe ansatz equations including the charged vacuum excitations. It is shown that they are necessary for a consistent presentation of the thermodynamics

Thermodynamic analysis of single-stage and multi-stage adsorption refrigeration cycles with activated carbon–ammonia working pair

International Nuclear Information System (INIS)

Xu, S.Z.; Wang, L.W.; Wang, R.Z.

2016-01-01

Highlights: • Activated carbon–ammonia multi-stage adsorption refrigerator was analyzed. • COP, exergetic efficiency and entropy production of cycles were calculated. • Single-stage cycle usually has the advantages of simple structure and high COP. • Multi-stage cycles adapt to critical conditions better than single-stage cycle. • Boundary conditions for choosing optimal cycle were summarized as tables. - Abstract: Activated carbon–ammonia multi-stage adsorption refrigeration cycle was analyzed in this article, which realized deep-freezing for evaporating temperature under −18 °C with heating source temperature much lower than 100 °C. Cycle mathematical models for single, two and three-stage cycles were established on the basis of thorough thermodynamic analysis. According to simulation results of thermodynamic evaluation indicators such as COP (coefficient of performance), exergetic efficiency and cycle entropy production, multi-stage cycle adapts to high condensing temperature, low evaporating temperature and low heating source temperature well. Proposed cycle with selected working pair can theoretically work under very severe conditions, such as −25 °C evaporating temperature, 40 °C condensing temperature, and 70 °C heating source temperature, but under these working conditions it has the drawback of low cycle adsorption quantity. It was found that both COP and exergetic efficiency are of great reference value in the choice of cycle, whereas entropy production is not so useful for cycle stage selection. Finally, the application boundary conditions of single-stage, two-stage, and three-stage cycles were summarized as tables according to the simulation results, which provides reference for choosing optimal cycle under different conditions.

Prediction of high-temperature point defect formation in TiO2 from combined ab initio and thermodynamic calculations

International Nuclear Information System (INIS)

He, J.; Behera, R.K.; Finnis, M.W.; Li, X.; Dickey, E.C.; Phillpot, S.R.; Sinnott, S.B.

2007-01-01

A computational approach that integrates ab initio electronic structure and thermodynamic calculations is used to determine point defect stability in rutile TiO 2 over a range of temperatures, oxygen partial pressures and stoichiometries. Both donors (titanium interstitials and oxygen vacancies) and acceptors (titanium vacancies) are predicted to have shallow defect transition levels in the electronic-structure calculations. The resulting defect formation energies for all possible charge states are then used in thermodynamic calculations to predict the influence of temperature and oxygen partial pressure on the relative stabilities of the point defects. Their ordering is found to be the same as temperature increases and oxygen partial pressure decreases: titanium vacancy → oxygen vacancy → titanium interstitial. The charges on these defects, however, are quite sensitive to the Fermi level. Finally, the combined formation energies of point defect complexes, including Schottky, Frenkel and anti-Frenkel defects, are predicted to limit the further formation of point defects

Extended irreversible thermodynamics and non-equilibrium temperature

Directory of Open Access Journals (Sweden)

Casas-Vazquez, Jose'

2008-02-01

Full Text Available We briefly review the concept of non-equilibrium temperature from the perspectives of extended irreversible thermodynamics, fluctuation theory, and statistical mechanics. The relations between different proposals are explicitly examined in two especially simple systems: an ideal gas in steady shear flow and a forced harmonic oscillator in a thermal bath. We examine with special detail temperatures related to the average molecular kinetic energy along different spatial directions, to the average configurational energy, to the derivative of the entropy with respect to internal energy, to fluctuation-dissipation relation and discuss their measurement.

Heat capacity of iron, aluminum, and chromium vanadates at high temperatures

Energy Technology Data Exchange (ETDEWEB)

Cheshnitskii, S.M.; Fotiev, A.A.; Ignashin, V.P.; Kesler, Y.A.

1985-09-01

The thermodynamic characteristics of compounds participating in the processing of vanadium-containing raw materials have not been sufficiently investigated. In this paper the authors report on measurements of the heat capacities of the compounds FeVO/sub 4/, CrVO/sub 4/, AIVO/sub 4/, Fe/sub 2/V/sub 4/O/sub 13/ and FeCr(VO/sub 4/)/sub 2/ at high temperatures. The obtained experimental data on the high-temperature heat capacity of iron, aluminum, and chromium vanadates makes it possible to calculate the thermodynamic functions of these compounds at high temperatures.

Thermodynamics of high-pressure ice polymorphs : ices III and V

NARCIS (Netherlands)

Tchijov, [No Value; Ayala, RB; Leon, GC; Nagornov, O

Thermodynamic properties of high-pressure ice polymorphs, ices III and V, are studied theoretically. The results of TIP4P molecular dynamics simulations in the NPT ensemble are used to calculate the temperature dependence of the specific volume of ices III and V at pressures 0.25 and 0.5 GPa,

Thermodynamic properties and low-temperature X-ray diffraction of vitamin B{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Knyazev, A.V., E-mail: knyazevav@gmail.com; Smirnova, N.N.; Shipilova, A.S.; Shushunov, A.N.; Gusarova, E.V; Knyazeva, S.S.

2015-03-20

Highlights: • Temperature dependence of heat capacity of vitamin B{sub 3} has been measured by precision adiabatic vacuum calorimetry. • The thermodynamic functions of the vitamin B{sub 3} have been determined for the range from T → 0 to 346 K. • The thermodynamic analysis of reactions involving nicotinic acid was made. • The low-temperature X-ray diffraction was used for the determination of coefficients of thermal expansion. - Abstract: In the present work temperature dependence of heat capacity of vitamin B{sub 3} (nicotinic acid) has been measured for the first time in the range from 5 to 346 K by precision adiabatic vacuum calorimetry. Based on the experimental data, the thermodynamic functions of the vitamin B{sub 3}, namely, the heat capacity, enthalpy H°(T) – H°(0), entropy S°(T) – S°(0) and Gibbs function G°(T) – H°(0) have been determined for the range from T → 0 to 343 K. The value of the fractal dimension D in the function of multifractal generalization of Debye’s theory of the heat capacity of solids was estimated and the character of heterodynamics of structure was detected. The thermodynamic parameters Δ{sub f}S°, Δ{sub f}G° at T = 298.15 K and p = 0.1 MPa have been calculated. The thermodynamic analysis of reactions involving nicotinic acid was made. The low-temperature X-ray diffraction was used for the determination of coefficients of thermal expansion.

Hydrogen Production from Nuclear Energy via High Temperature Electrolysis

International Nuclear Information System (INIS)

James E. O'Brien; Carl M. Stoots; J. Stephen Herring; Grant L. Hawkes

2006-01-01

This paper presents the technical case for high-temperature nuclear hydrogen production. A general thermodynamic analysis of hydrogen production based on high-temperature thermal water splitting processes is presented. Specific details of hydrogen production based on high-temperature electrolysis are also provided, including results of recent experiments performed at the Idaho National Laboratory. Based on these results, high-temperature electrolysis appears to be a promising technology for efficient large-scale hydrogen production

Development of Bi-base high-temperature Pb-free solders with second-phase dispersion: Thermodynamic calculation, microstructure, and interfacial reaction

Science.gov (United States)

Takaku, Yoshikazu; Ohnuma, Ikuo; Kainuma, Ryosuke; Yamada, Yasushi; Yagi, Yuji; Nishibe, Yuji; Ishida, Kiyohito

2006-11-01

Bismuth and its alloys are candidates for Pb-free high-temperature solders that can be substituted for conventional Pb-rich Pb-Sn solders (melting point (mp) = 573 583 K). However, inferior properties such as brittleness and weak bonding strength should be improved for practical use. To that end, BiCu-X (X=Sb, Sn, and Zn) Pb-free high-temperature solders are proposed. Miscibility gaps in liquid BiCu-X alloys were surveyed using the thermodynamic database ADAMIS (alloy database for micro-solders), and compositions of the BiCu-X solders were designed on the basis of calculation. In-situ composite solders that consist of a Bi-base matrix with fine intermetallic compound (IMC) particles were produced by gas-atomizing and melt-spinning methods. The interfacial reaction between in-situ composite solders and Cu or Ni substrates was investigated. The IMCs at the interface formed a thin, uniform layer, which is an appropriate morphology for a reliable solder joint.

Thermodynamically Controlled High-Pressure High-Temperature Synthesis of Crystalline Fluorinated sp ³ -Carbon Networks

Energy Technology Data Exchange (ETDEWEB)

Klier, Kamil; Landskron, Kai

2015-11-19

We report the feasibility of the thermodynamically controlled synthesis of crystalline sp3-carbon networks. We show that there is a critical pressure below which decomposition of the carbon network is favored and above which the carbon network is stable. Based on advanced, highly accurate quantum mechanical calculations using the all-electron full-potential linearized augmented plane-wave method (FP-LAPW) and the Birch–Murnaghan equation of state, this critical pressure is 26.5 GPa (viz. table of contents graphic). Such pressures are experimentally readily accessible and afford thermodynamic control for suppression of decomposition reactions. The present results further suggest that a general pattern of pressure-directed control exists for many isolobal conversions of sp2 to sp3 allotropes, relating not only to fluorocarbon chemistry but also extending to inorganic and solid-state materials science.

Thermodynamic properties of helium in the range from 20 to 15000C and 1 to 100 bar. Reactor core design of high-temperature gas-cooled reactors. Pt. 1

International Nuclear Information System (INIS)

Kipke, H.E.; Stoehr, A.; Banerjea, A.; Hammeke, K.; Huepping, N.

1978-12-01

The following report presents in tabular form the safety standard of the nuclear safety standard commission (KTA) on reactor core design of high-temperature gas-cooled reactors. Part 1: Calculation of thermodynamic properties of helium The basis of the present work is the data and formulae given by H. Petersen for the calculation of density, specific heat, thermal conductivity and dynamic viscosity of helium together with the formula for their standard deviations in the range of temperature and pressure stated above. The relations for specific enthalpy and specific entropy have been derived from density and specific heat, whereby specific heat is assumed constant over the given range of temperature and pressure. The latter section of this report contains tables of thermodynamic properties of helium calculated from the equations stated earlier in this paper. (orig.) [de

Confidence interval of intrinsic optimum temperature estimated using thermodynamic SSI model

Institute of Scientific and Technical Information of China (English)

Takaya Ikemoto; Issei Kurahashi; Pei-Jian Shi

2013-01-01

The intrinsic optimum temperature for the development of ectotherms is one of the most important factors not only for their physiological processes but also for ecological and evolutional processes.The Sharpe-Schoolfield-Ikemoto (SSI) model succeeded in defining the temperature that can thermodynamically meet the condition that at a particular temperature the probability of an active enzyme reaching its maximum activity is realized.Previously,an algorithm was developed by Ikemoto (Tropical malaria does not mean hot environments.Journal of Medical Entomology,45,963-969) to estimate model parameters,but that program was computationally very time consuming.Now,investigators can use the SSI model more easily because a full automatic computer program was designed by Shi et al.(A modified program for estimating the parameters of the SSI model.Environmental Entomology,40,462-469).However,the statistical significance of the point estimate of the intrinsic optimum temperature for each ectotherm has not yet been determined.Here,we provided a new method for calculating the confidence interval of the estimated intrinsic optimum temperature by modifying the approximate bootstrap confidence intervals method.For this purpose,it was necessary to develop a new program for a faster estimation of the parameters in the SSI model,which we have also done.

First approach for thermodynamic modelling of the high temperature oxidation behaviour of ternary γ′-strengthened Co–Al–W superalloys

International Nuclear Information System (INIS)

Klein, L.; Zendegani, A.; Palumbo, M.; Fries, S.G.; Virtanen, S.

2014-01-01

Highlights: • Thermodynamic modelling of the oxidation behaviour of a novel Co-base superalloy. • Calculated oxide layer sequence is in good agreement with formed oxide scales. • Prediction of an optimised alloy composition with increased phase stability. • Prediction of the influence of oxygen partial pressure on Al 2 O 3 formation. - Abstract: In the present work, thermodynamic modelling of the high temperature oxidation behaviour of a γ′-strengthened Co-base superalloy is presented. The ternary Co–9Al–9W alloy (values in at%) was isothermally oxidised for 500 h at 800 and 900 °C in air. Results reveal that the calculated oxide layer sequence (Thermo-Calc, TCNI6) is in good agreement with the formed oxide scales on the alloy surface. Furthermore, prediction of the influence of oxygen partial pressure on Al 2 O 3 formation is presented. The modelling results indicate pathways for alloy development or possible pre-oxidation surface treatments for improved oxidation resistance of the material

High Temperature Phenomena in Shock Waves

CERN Document Server

2012-01-01

The high temperatures generated in gases by shock waves give rise to physical and chemical phenomena such as molecular vibrational excitation, dissociation, ionization, chemical reactions and inherently related radiation. In continuum regime, these processes start from the wave front, so that generally the gaseous media behind shock waves may be in a thermodynamic and chemical non-equilibrium state. This book presents the state of knowledge of these phenomena. Thus, the thermodynamic properties of high temperature gases, including the plasma state are described, as well as the kinetics of the various chemical phenomena cited above. Numerous results of measurement and computation of vibrational relaxation times, dissociation and reaction rate constants are given, and various ionization and radiative mechanisms and processes are presented. The coupling between these different phenomena is taken into account as well as their interaction with the flow-field. Particular points such as the case of rarefied flows an...

Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding

Science.gov (United States)

Tischer, Alexander; Auton, Matthew

2013-01-01

We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea–temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea–temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of and that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. PMID:23813497

Numerical and experimental analyses of different magnetic thermodynamic cycles with an active magnetic regenerator

International Nuclear Information System (INIS)

Plaznik, Uroš; Tušek, Jaka; Kitanovski, Andrej; Poredoš, Alojz

2013-01-01

We have analyzed the influence of different magnetic thermodynamic cycles on the performance of a magnetic cooling device with an active magnetic regenerator (AMR) based on the Brayton, Ericsson and Hybrid Brayton–Ericsson cycles. Initially, a numerical simulation was performed using a 1D, time-dependent, numerical model. Then a comparison was made with respect to the cooling power and the COP for different temperature spans. We showed that applying the Ericsson or the Hybrid Brayton–Ericsson cycle with an AMR, instead of the standard Brayton cycle, can increase the efficiency of the selected cooling device. Yet, in the case of the Ericsson cycle, the cooling power was decreased compared to the Hybrid and especially compared to the Brayton cycle. Next, an experimental analysis was carried out using a linear-type magnetic cooling device. Again, the Brayton, Ericsson and Hybrid Brayton–Ericsson cycles with an AMR were compared with respect to the cooling power and the COP for different temperature spans. The results of the numerical simulation were confirmed. The Hybrid Brayton–Ericsson cycle with an AMR showed the best performance if a no-load temperature span was considered as a criterion. -- Highlights: • New thermodynamic cycles with an active magnetic regenerator (AMR) are presented. • Three different thermodynamic cycles with an AMR were analyzed. • Numerical and experimental analyses were carried out. • The best overall performance was achieved with the Hybrid Brayton–Ericsson cycle. • With this cycle the temperature span of test device was increased by almost 10%

Metal viscoplasticity with two-temperature thermodynamics and two dislocation densities

Science.gov (United States)

Roy Chowdhury, Shubhankar; Kar, Gurudas; Roy, Debasish; Reddy, J. N.

2018-03-01

Posed within the two-temperature theory of non-equilibrium thermodynamics, we propose a model for thermoviscoplastic deformation in metals. We incorporate the dynamics of dislocation densities-mobile and forest—that play the role of internal state variables in the formulation. The description based on two temperatures appears naturally when one recognizes that the thermodynamic system undergoing viscoplastic deformation is composed of two weakly interacting subsystems, viz. a kinetic-vibrational subsystem of the vibrating atomic lattices and a configurational subsystem of the slower degrees of freedom relating to defect motion, each with its own temperature. Starting with a basic model that involves only homogeneous deformation, a three-dimensional model for inhomogeneous viscoplasticity applicable to finite deformation is charted out in an overstress driven viscoplastic deformation framework. The model shows how the coupled evolutions of mobile and forest dislocation densities, which are critically influenced by the dynamics of configurational temperature, govern the strength and ductility of the metal. Unlike most contemporary models, the current proposal also affords a prediction of certain finer details as observed in the experimental data on stress-strain behaviour of metals and this in turn enhances the understanding of the evolving and interacting dislocation densities.

Densification of Highly Defective Ceria by High Temperature Controlled Re-Oxidation

DEFF Research Database (Denmark)

Ni, De Wei; Glasscock, Julie; Pons, Aénor

2014-01-01

Highly enhanced densification and grain growth of Ce0.9Gd0.1O1.95-δ (CGO, gadolinium-doped ceria, with 10 mol% Gd) is achieved in low oxygen activity atmospheres. However, the material can suffer mechanical failures during cooling when the re-oxidation process is not controlled due to the large...... volume changes. In this work, the redox process of CGO is investigated using dilatometry, microscopy, electrochemical impedance spectroscopy and thermodynamic analysis. In addition, the conditions allowing controlled re-oxidation and cooling in order to preserve the mechanical integrity of the CGO...... component are defined: this can be achieved over a wide temperature range (800−1200◦C) by gradually increasing the oxygen content of the atmosphere. It is found that the electrical conductivity of the CGO, particularly at low temperature (oxidation...

Size effects on the Kauzmann temperature and related thermodynamic parameters of Ag nanoparticles

International Nuclear Information System (INIS)

Ao, Z M; Zheng, W T; Jiang, Q

2007-01-01

Based on the Sutton-Chen many-body potential function, several thermodynamic parameters of Ag are simulated by molecular dynamics. The parameters simulated are size dependences of the Kauzmann temperature T K and melting temperature T m , and size and temperature dependences of melting enthalpy H m and melting entropy S m . The simulation results and the results of the thermodynamic theory models of T K and T m show good agreement, indicating that as the size of the Ag particles decreases, the T K and T m functions decrease. However, the ratio of T K and T m of Ag nanoparticles is size-independent

Temperature of maximum density and excess thermodynamics of aqueous mixtures of methanol

Energy Technology Data Exchange (ETDEWEB)

González-Salgado, D.; Zemánková, K. [Departamento de Física Aplicada, Universidad de Vigo, Campus del Agua, Edificio Manuel Martínez-Risco, E-32004 Ourense (Spain); Noya, E. G.; Lomba, E. [Instituto de Química Física Rocasolano, CSIC, Calle Serrano 119, E-28006 Madrid (Spain)

2016-05-14

In this work, we present a study of representative excess thermodynamic properties of aqueous mixtures of methanol over the complete concentration range, based on extensive computer simulation calculations. In addition to test various existing united atom model potentials, we have developed a new force-field which accurately reproduces the excess thermodynamics of this system. Moreover, we have paid particular attention to the behavior of the temperature of maximum density (TMD) in dilute methanol mixtures. The presence of a temperature of maximum density is one of the essential anomalies exhibited by water. This anomalous behavior is modified in a non-monotonous fashion by the presence of fully miscible solutes that partly disrupt the hydrogen bond network of water, such as methanol (and other short chain alcohols). In order to obtain a better insight into the phenomenology of the changes in the TMD of water induced by small amounts of methanol, we have performed a new series of experimental measurements and computer simulations using various force fields. We observe that none of the force-fields tested capture the non-monotonous concentration dependence of the TMD for highly diluted methanol solutions.

Microsoft excel spreadsheets for calculation of P-V-T relations and thermodynamic properties from equations of state of MgO, diamond and nine metals as pressure markers in high-pressure and high-temperature experiments

Science.gov (United States)

Sokolova, Tatiana S.; Dorogokupets, Peter I.; Dymshits, Anna M.; Danilov, Boris S.; Litasov, Konstantin D.

2016-09-01

We present Microsoft Excel spreadsheets for calculation of thermodynamic functions and P-V-T properties of MgO, diamond and 9 metals, Al, Cu, Ag, Au, Pt, Nb, Ta, Mo, and W, depending on temperature and volume or temperature and pressure. The spreadsheets include the most common pressure markers used in in situ experiments with diamond anvil cell and multianvil techniques. The calculations are based on the equation of state formalism via the Helmholtz free energy. The program was developed using Visual Basic for Applications in Microsoft Excel and is a time-efficient tool to evaluate volume, pressure and other thermodynamic functions using T-P and T-V data only as input parameters. This application is aimed to solve practical issues of high pressure experiments in geosciences and mineral physics.

Thermodynamic Studies of the Phase Relationships of Nonstoichiometric Cerium Oxides at Higher Temperatures

DEFF Research Database (Denmark)

Sørensen, Ole Toft

1976-01-01

Partial molar thermodynamic quantities for oxygen in nonstoichiometric cerium oxides were determined by thermogravimetric analysis in CO/CO2 mixtures in the temperature range 900–1400°C. Under these conditions compositions within the range 2.00 greater-or-equal, slanted O/M greater-or-equal, slan......Partial molar thermodynamic quantities for oxygen in nonstoichiometric cerium oxides were determined by thermogravimetric analysis in CO/CO2 mixtures in the temperature range 900–1400°C. Under these conditions compositions within the range 2.00 greater-or-equal, slanted O/M greater...

Thermodynamics of geothermal fluids

Energy Technology Data Exchange (ETDEWEB)

Rogers, P.S.Z.

1981-03-01

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

Thermodynamic analysis on optimum performance of scramjet engine at high Mach numbers

International Nuclear Information System (INIS)

Zhang, Duo; Yang, Shengbo; Zhang, Silong; Qin, Jiang; Bao, Wen

2015-01-01

In order to predict the maximum performance of scramjet engine at flight conditions with high freestream Mach numbers, a thermodynamic model of Brayton cycle was utilized to analyze the effects of inlet pressure ratio, fuel equivalence ratio and the upper limit of gas temperature to the specific thrust and the fuel impulse of the scramjet considering the characteristics of non-isentropic compression in the inlet. The results show that both the inlet efficiency and the temperature limit in the combustor have remarkable effects on the overall engine performances. Different with the ideal Brayton cycles assuming isentropic compression without upper limit of gas temperature, both the maximum specific thrust and the maximum fuel impulse of a scramjet present non-monotonic trends against the fuel equivalence ratio in this study. Considering the empirical design efficiencies of inlet, there is a wide range of fuel equivalence ratios in which the fuel impulses remain at high values. Moreover, the maximum specific thrust can also be achieved with a fuel equivalence ratio near this range. Therefore, it is possible to achieve an overall high performance in a scramjet at high Mach numbers. - Highlights: • Thermodynamic analysis with Brayton cycle on overall performances of scramjet. • The compression loss in the inlet was considered in predicting scram-mode operation. • Non-monotonic trends of engine performances against fuel equivalence ratio.

Thermodynamic data for iron (II) in high-saline solutions at temperatures up to 90 C

Energy Technology Data Exchange (ETDEWEB)

Munoz, Andres G.; Scharge, Tina; Moog, Helge C.

2013-12-15

For natural aqueous systems in general and for the near field of underground nuclear waste repositories in particular thermodynamic properties of iron species and solid phases are of predominant importance. Regardless of the question of the host rock, nuclear waste containment in Germany will be based on massive steel canisters. The total mass of iron present in a repository can be, dependent on the applied variant, sum up to more than 100 000 tons. The overall geochemical milieu including pH and EH will be dominated by the overall abundance of metallic, ferrous, and ferric iron, their aqueous speciation and solid iron-phases. This milieu is imposed on all other equilibria of interest, including those which determine radionuclide solubility. In addition to this, iron bearing corrosion phases due to their shear mass may exhibit a significant sink for radionuclides in terms of incorporation or sorption. As to the evolution of EH it is important to note that application of the Nernst equation requires knowing the electrochemical activities of the involved reactants. Iron is present in aqueous solutions in two oxidation states: +II (ferrous iron) and +III (ferric iron). Ferric iron exhibits a much more complex speciation behavior than ferrous iron, where from a conceptual point of view many species may be neglected. Ferric iron, on the contrary, is subject to considerable complex formation with chloride, sulfate, and - most importantly - with hydroxide. For this reason, experimental and theoretical treatment of ''iron'' at GRS in high saline solutions proceeded along two strings, one for each oxidation state, with the ultimate goal to deliver a thermodynamic model for ''iron'' in high saline solutions.

Low temperature heat capacities and thermodynamic functions described by Debye-Einstein integrals.

Science.gov (United States)

Gamsjäger, Ernst; Wiessner, Manfred

2018-01-01

Thermodynamic data of various crystalline solids are assessed from low temperature heat capacity measurements, i.e., from almost absolute zero to 300 K by means of semi-empirical models. Previous studies frequently present fit functions with a large amount of coefficients resulting in almost perfect agreement with experimental data. It is, however, pointed out in this work that special care is required to avoid overfitting. Apart from anomalies like phase transformations, it is likely that data from calorimetric measurements can be fitted by a relatively simple Debye-Einstein integral with sufficient precision. Thereby, reliable values for the heat capacities, standard enthalpies, and standard entropies at T  = 298.15 K are obtained. Standard thermodynamic functions of various compounds strongly differing in the number of atoms in the formula unit can be derived from this fitting procedure and are compared to the results of previous fitting procedures. The residuals are of course larger when the Debye-Einstein integral is applied instead of using a high number of fit coefficients or connected splines, but the semi-empiric fit coefficients keep their meaning with respect to physics. It is suggested to use the Debye-Einstein integral fit as a standard method to describe heat capacities in the range between 0 and 300 K so that the derived thermodynamic functions are obtained on the same theory-related semi-empiric basis. Additional fitting is recommended when a precise description for data at ultra-low temperatures (0-20 K) is requested.

Kinetic and thermodynamic investigation on ascorbate oxidase activity and stability of a Cucurbita maxima extract.

Science.gov (United States)

Porto, Tatiana S; Porto, Camila S; Cavalcanti, Maria T H; Filho, José L Lima; Perego, Patrizia; Porto, Ana L F; Converti, Attilio; Pessoa, Adalberto

2006-01-01

The kinetic and thermodynamic properties of ascorbate oxidase (AO) activity and stability of a Cucurbita maxima extract were investigated. Activity tests performed at 25 degrees C using initial ascorbic acid concentration in the range 50-750 M allowed estimating the Michaelis constant for this substrate (Km = 126 microM) and the maximum initial rate of ascorbic acid oxidation (A0,max = 1.57 mM min-1). The main thermodynamic parameters of the enzyme reaction (DeltaH* = 10.3 kJ mol-1; DeltaG* = 87.2 kJ mol-1; DeltaS* = -258 J mol-1 K-1) were estimated through activity tests performed at 25-48 C. Within such a temperature range, no decrease in the initial reaction rate was detected. The long-term thermostability of the raw extract was then investigated by means of residual activity tests carried out at 10-70 degrees C, which allowed estimating the thermodynamic parameters of the irreversible enzyme inactivation as well (DeltaH*D = 51.7 kJ mol-1; DeltaG*D = 103 kJ mol-1; S*D = -160 J mol-1 K-1). Taking into account the specific rate of AO inactivation determined at different temperatures, we also estimated the enzyme half-life (1047 min at 10 degrees C and 21.2 min at 70 degrees C) and predicted the integral activity of a continuous system using this enzyme preparation. This work should be considered as a preliminary attempt to characterize the AO activity of a C. maxima extract before its concentration by liquid-liquid extraction techniques.

High temperature equation of state of metallic hydrogen

International Nuclear Information System (INIS)

Shvets, V. T.

2007-01-01

The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures from 3000 to 20 000 K and densities from 0.2 to 3 mol/cm 3 , which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the conditions in the cores of giant planets of the solar system such as Jupiter and Saturn. It is assumed that hydrogen is in an atomic state and all its electrons are collectivized. Perturbation theory in the electron-proton interaction is applied to determine the thermodynamic potentials of metallic hydrogen. The electron subsystem is considered in the randomphase approximation with regard to the exchange interaction and the correlation of electrons in the local-field approximation. The proton-proton interaction is taken into account in the hard-spheres approximation. The thermodynamic characteristics of metallic hydrogen are calculated with regard to the zero-, second-, and third-order perturbation theory terms. The third-order term proves to be rather essential at moderately high temperatures and densities, although it is much smaller than the second-order term. The thermodynamic potentials of metallic hydrogen are monotonically increasing functions of density and temperature. The values of pressure for the temperatures and pressures that are characteristic of the conditions under which metallic hydrogen is produced on earth coincide with the corresponding values reported by the discoverers of metallic hydrogen to a high degree of accuracy. The temperature and density ranges are found in which there exists a liquid phase of metallic hydrogen

Experimental determination of boron and carbon thermodynamic activities in the carbide phase of the boron-carbon system

International Nuclear Information System (INIS)

Froment, A.K.

1990-01-01

- The boron-carbon phase diagram presents a single phase area ranging from 9 to 20 atomic percent of carbon. The measurement of carbon activity, in this range of composition, has been measured according to the following methods: - quantitative analysis of the methane-hydrogen mixture in equilibrium with the carbide, - high temperature mass spectrometry measurements. The first method turned out to be a failure; however, the apparatus used enabled the elaboration of a B 4 C composition pure phase from a two-phase (B 4 C + graphite) industrial product. The results obtained with the other two methods are consistent and lead to a law expressing the increase of the carbon activity in relation with the amount of this element; the high temperature mass spectrometry method has also made it possible to measure the boron activity which decreases when the carbon activity increases, but with a variation of amplitude much lower, according to the theoretical calculations. These results are a first step towards the knowledge of the boron carbide thermodynamical data for compositions different from B 4 C [fr

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

The thermodynamic solar energy

International Nuclear Information System (INIS)

Rivoire, B.

2002-04-01

The thermodynamic solar energy is the technic in the whole aiming to transform the solar radiation energy in high temperature heat and then in mechanical energy by a thermodynamic cycle. These technic are most often at an experimental scale. This paper describes and analyzes the research programs developed in the advanced countries, since 1980. (A.L.B.)

Thermodynamics of the Volatilization of Actinind metals in the High-Temperature Treatment of Radioactive Wastes

International Nuclear Information System (INIS)

Adamson, Martyn G.; Olander, Donald R.

1999-01-01

We are performing a detailed study of the volatilization behavior of U, Pu and possibly Am and Np under conditions relevant to the thermal treatment (destruction) of actinide containing organic-based mixed and radioactive wastes. The primary scientific goal of the work is to develop a basic thermochemical understanding of actinide volatilization and partitioning/speciation behavior in the thermal processes that are central to DOE/EM's mixed waste treatment program. This subject addresses at least two key technical needs/problem areas recently identified by DOE/EM's Office of Science and Technology: emission-free destruction of organic wastes, and interactions between actinides and organic residues in materials stabilization. A sound basis for designing safe and effective treatment systems, and the ability to allay public concerns about radioactive fugitive emissions, will be the principal benefits of the project. The proposed work is a combination of experimental studies and thermodynamic modeling. Vapor pressure measurements will be made to determine U, Pu and possibly Am volatile species and the extent of their volatilization when UO2/U3O8, PuO2 and AmO2 solids are heated to temperatures of 500 to1200 C under pyrolyzing (reducing) conditions or under oxidizing conditions in the presence of chlorine. Work on uranium volatilization under reducing conditions is being performed in a laboratory at UC Berkeley in a collaboration with Professor D.R. Olander. In parallel with the experimental effort, a complete thermodynamic database for expected actinide gaseous species will be developed from literature data, from the proposed measurements, and from data predictions using bond energy correlation and statistical thermodynamics estimation methods

Low-temperature behaviour of an ideal Bose gas and some forbidden thermodynamic cycles

International Nuclear Information System (INIS)

Chen Jincan; Lin Bihong

2003-01-01

Based on the equation of state of an ideal Bose gas, the heat capacities at constant volume and constant pressure of the Bose system are derived and used to analyse the low-temperature behaviour of the Bose system. It is expounded that some important thermodynamic processes such as a constant pressure and an adiabatic process cannot be carried out from the region of T > T c to that of T c , where T c is the critical temperature of Bose-Einstein condensation of the Bose system. Consequently, some typical thermodynamic cycles such as the Carnot cycle, Brayton cycle, Otto cycle, Ericsson cycle, Diesel cycle and Atkinson cycle cannot be operated across the critical temperature T c of Bose-Einstein condensation of an ideal Bose gas

Thermodynamic studies on the ferroelectric phase transition in neutron irradiated (LixK1-x)2SO4 crystals at high temperature

International Nuclear Information System (INIS)

Kassem, M.E.; El-Khatib, A.M.; Ammar, E.A.; Denton, M.M.

1989-05-01

Thermodynamic studies of (Li x K 1-x ) 2 SO 4 , LKS, mixed crystals have been made in the concentration range (x=0.1,0.2,...,x=0.5). The thermal behavior has been investigated by differential thermal analysis, DTA, and differential scanning calorimeter, DSC, in the vicinity of high temperature phases. Also, the effect of the mixed neutron field of fast and thermal neutrons (10% of the reactor neutron pile is fast neutrons) on the thermal properties of mixed crystals was studied. The results showed a change in the transition temperature Tc, as well as the value of specific heat Cp at transition temperature, due to the change of stoichiometric ratio and radiation doses. The change of enthalpy and entropy of mixed crystals have been estimated numerically. The obtained small values of ΔS/R is characteristic of incommensurate phase transition as previously confirmed by the results of neutron diffraction technique. (author). 16 refs, 5 figs, 1 tab

(Amino acid + silica) adsorption thermodynamics: Effects of temperature

International Nuclear Information System (INIS)

Sebben, Damien; Pendleton, Phillip

2015-01-01

Highlights: • High resolution, low concentration Gly, Lys and Glu solution adsorption isotherms. • All isotherms fitted with Langmuir–Freundlich isotherm model. • Gly, Lys and Glu show exothermic adsorption processes. • Isosteric heat analyses reveal changes in interaction strength with surface coverage. - Abstract: A thorough understanding of amino acid adsorption by mineral and oxide surfaces has a major impact on a variety of industrial and biomedical applications. Little information currently exists regarding temperature effects on most of these adsorption processes. Deeper thermodynamic analyses of their multiple temperature adsorption isotherms would aid the interpretation of the interfacial interactions. Low solution concentration adsorption isotherms for glycine, lysine and glutamic acid on a silica adsorbent were generated for T = (291, 298 and 310) K. Data analysis via the Clausius–Clapeyron method yielded the isosteric heat of adsorption as a function of fractional monolayer coverage for each adsorptive. Each amino acid showed an exothermic adsorption response. Glycine and lysine experienced a greater negative effect of increased temperature compared with glutamic acid, indicating a greater number of adsorbed molecules than glutamic acid, with the former undergoing intermolecular clustering within the adsorbed phase. Isosteric heat analyses suggest ionic interactions for lysine and hydrogen bonding for glutamic acid, both weakening with increased coverage. In contrast, initial hydrogen bonding led to ionic bonding for glycine with increasing coverage

Improvement in low-temperature and instantaneous high-rate output performance of Al-free AB5-type hydrogen storage alloy for negative electrode in Ni/MH battery: Effect of thermodynamic and kinetic regulation via partial Mn substituting

Science.gov (United States)

Zhou, Wanhai; Zhu, Ding; Tang, Zhengyao; Wu, Chaoling; Huang, Liwu; Ma, Zhewen; Chen, Yungui

2017-03-01

A series of Al-free Mn-modified AB5-type hydrogen storage alloys have been designed and the effects of thermodynamic stability and electrochemical kinetics on electrochemical performance via Mn substituting have been investigated. Compared with high-Al alloys, the Al-free alloys in this study have better low-temperature performance and instantaneous high-rate output because of the higher surface catalytic ability. After partial substitution of Ni by Mn, both the hydrogen desorption capacity and plateau pressure decrease, and correspondingly results in an improved thermodynamic stability which is adverse to low-temperature delivery. Additionally, with the improvement of charge acceptance ability and anti-corrosion property via Mn substitution, the room-temperature discharge capacity and cycling stability increase slightly. However, Mn adversely affects the electrochemical kinetics and deteriorates both the surface catalytic ability and the bulk hydrogen diffusion ability, leading to the drop of low-temperature dischargeability, high-rate dischargeability and peak power (Ppeak). Based on the thermodynamic and kinetic regulation and overall electrochemical properties, the optimal composition is obtained when x = 0.2, the discharge capacity is 243.6 mAh g-1 at -40 °C with 60 mA g-1, and the Ppeak attains to 969.6 W kg-1 at -40 °C.

Some aspects of plasma thermodynamics

International Nuclear Information System (INIS)

Gorgoraki, V.I.

1986-01-01

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

NCTM of liquids at high temperatures using polarization techniques

Science.gov (United States)

Krishnan, Shankar; Weber, J. K. Richard; Nordine, Paul C.; Schiffman, Robert A.

1990-01-01

Temperature measurement and control is extremely important in any materials processing application. However, conventional techniques for non-contact temperature measurement (mainly optical pyrometry) are very uncertain because of unknown or varying surface emittance. Optical properties like other properties change during processing. A dynamic, in-situ measurement of optical properties including the emittance is required. Intersonics is developing new technologies using polarized laser light scattering to determine surface emittance of freely radiating bodies concurrent with conventional optical pyrometry. These are sufficient to determine the true surface temperature of the target. Intersonics is currently developing a system called DAPP, the Division of Amplitude Polarimetric Pyrometer, that uses polarization information to measure the true thermodynamic temperature of freely radiating objects. This instrument has potential use in materials processing applications in ground and space based equipment. Results of thermophysical and thermodynamic measurements using laser reflection as a temperature measuring tool are presented. The impact of these techniques on thermophysical property measurements at high temperature is discussed.

Temperature Effect on Micelle Formation: Molecular Thermodynamic Model Revisited.

Science.gov (United States)

Khoshnood, Atefeh; Lukanov, Boris; Firoozabadi, Abbas

2016-03-08

Temperature affects the aggregation of macromolecules such as surfactants, polymers, and proteins in aqueous solutions. The effect on the critical micelle concentration (CMC) is often nonmonotonic. In this work, the effect of temperature on the micellization of ionic and nonionic surfactants in aqueous solutions is studied using a molecular thermodynamic model. Previous studies based on this technique have predicted monotonic behavior for ionic surfactants. Our investigation shows that the choice of tail transfer energy to describe the hydrophobic effect between the surfactant tails and the polar solvent molecules plays a key role in the predicted CMC. We modify the tail transfer energy by taking into account the effect of the surfactant head on the neighboring methylene group. The modification improves the description of the CMC and the predicted micellar size for aqueous solutions of sodium n-alkyl sulfate, dodecyl trimethylammonium bromide (DTAB), and n-alkyl polyoxyethylene. The new tail transfer energy describes the nonmonotonic behavior of CMC versus temperature. In the DTAB-water system, we redefine the head size by including the methylene group, next to the nitrogen, in the head. The change in the head size along with our modified tail transfer energy improves the CMC and aggregation size prediction significantly. Tail transfer is a dominant energy contribution in micellar and microemulsion systems. It also promotes the adsorption of surfactants at fluid-fluid interfaces and affects the formation of adsorbed layer at fluid-solid interfaces. Our proposed modifications have direct applications in the thermodynamic modeling of the effect of temperature on molecular aggregation, both in the bulk and at the interfaces.

Raman spectroscopy in high temperature chemistry

International Nuclear Information System (INIS)

Drake, M.C.; Rosenblatt, G.M.

1979-01-01

Raman spectroscopy (largely because of advances in laser and detector technology) is assuming a rapidly expanding role in many areas of research. This paper reviews the contribution of Raman spectroscopy in high temperature chemistry including molecular spectroscopy on static systems and gas diagnostic measurements on reactive systems. An important aspect of high temperature chemistry has been the identification and study of the new, and often unusual, gaseous molecules which form at high temperatures. Particularly important is the investigation of vibrational-rotational energy levels and electronic states which determine thermodynamic properties and describe chemical bonding. Some advantages and disadvantages of high temperature Raman spectrosocpy for molecular studies on static systems are compared: (1) Raman vs infrared; (2) gas-phase vs condensed in matries; and (3) atmospheric pressure Raman vs low pressure techniques, including mass spectroscopy, matrix isolation, and molecular beams. Raman studies on molecular properties of gases, melts, and surfaces are presented with emphasis on work not covered in previous reviews of high temperature and matrix isolation Raman spectroscopy

Raman spectroscopy in high temperature chemistry

International Nuclear Information System (INIS)

Drake, M.C.; Rosenblatt, G.M.

1979-01-01

Raman spectroscopy (largely because of advances in laser and detector technology) is assuming a rapidly expanding role in many areas of research. This paper reviews the contribution of Raman spectroscopy in high temperature chemistry including molecular spectroscopy on static systems and gas diagnostic measurements on reactive systems. An important aspect of high temperature chemistry has been the identification and study of the new, and often unusual, gaseous molecules which form at high temperatures. Particularly important is the investigation of vibrational-rotational energy levels and electronic states which determine thermodynamic properties and describe chemical bonding. Some advantages and disadvantages of high temperature Raman spectrosocpy for molecular studies on static systems are compared: (1) Raman vs infrared; (2) gas-phase vs condensed in matrices; and (3) atmospheric pressure Raman vs low pressure techniques, including mass spectroscopy, matrix isolation, and molecular beams. Raman studies on molecular properties of gases, melts, and surfaces are presented with emphasis on work not covered in previous reviews of high temperature and matrix isolation Raman spectroscopy

Hadronic thermodynamics: Is there a limiting temperature

International Nuclear Information System (INIS)

Olive, K.E.

1984-01-01

The hadron mass spectrum continues to be a topic of theoretical interest and will remain so until there can be some experimental verification in future heavy ion collisions. There are a variety of models such as the bootstrap, dual, bag etc., which all predict an exponentially rising density of states approx.= exp(m/T 0 ), T 0 approx.=160 MeV. Once one assumes an exponential mass spectrum, one generally finds singularities in thermodynamic quantities and hence possibly a limiting temperature at T 0 . In this talk, I point out some possible ways out of this dilemma. (orig./HSI)

High temperature interdiffusion and phase equilibria in U-Mo

International Nuclear Information System (INIS)

Lundberg, L.B.

1988-01-01

Experimental data for interdiffusion and phase equilibria in the U-Mo system have been obtained over the temperature range 1400 to 1525 K as a fallout from compatibility experiments in which UO 2 was decomposed by lithium in closed molybdenum capsules. Composition-position, x-ray diffraction and microstructural data from the interdiffusion zones indicate that the intermediate phase U 2 Mo is found in this temperature range, contrary to the currently accepted equilibrium U-Mo phase diagram. The U-Mo interdiffusion data are in good agreement with published values. Inclusion of the U 2 Mo phase in a theoretical correlation of interdiffusion and phase equilibria data using Darken's equation indicate that high temperature interdiffusion of uranium and molybdenum follows the usual thermodynamic rules. Significant changes in the value of the thermodynamic based Darken factor near the U 2 Mo phase boundary on the high uranium side are indicated from both the new and published interdiffusion data. 9 refs., 10 figs., 3 tabs

Noise temperature measurements for the determination of the thermodynamic temperature of the melting point of palladium

Energy Technology Data Exchange (ETDEWEB)

Edler, F.; Kuhne, M.; Tegeler, E. [Bundesanstalt Physikalisch-Technische, Berlin (Germany)

2004-02-01

The thermodynamic temperature of the melting point of palladium in air was measured by noise thermometric methods. The temperature measurement was based on noise comparison using a two-channel arrangement to eliminate parasitic noises of electronic components by cross correlation. Three miniature fixed points filled with pure palladium (purity: {approx}99.99%, mass: {approx}90 g) were used to realize the melts of the fixed point metal. The measured melting temperature of palladium in air amounted to 1552.95 deg C {+-} 0.21 K (k = 2). This temperature is 0.45 K lower than the temperature of the melting point of palladium measured by radiation thermometry. (authors)

More on zeta-function regularization of high-temperature expansions

International Nuclear Information System (INIS)

Actor, A.

1987-01-01

A recent paper using the Riemann ζ-function to regularize the (divergent) coefficients occurring in the high-temperature expansions of one-loop thermodynamic potentials is extended. This method proves to be a powerful tool for converting Dirichlet-type series Σ m a m (x i )/m s into power series in the dimensionless parameters x i . The coefficients occurring in the power series are (proportional to) ζ-functions evaluated away from their poles - this is where the regularization occurs. High-temperature expansions are just one example of this highly-nontrivial rearrangement of Dirichlet series into power series form. We discuss in considerable detail series in which a m (x i ) is a product of trigonometric, algebraic and Bessel function factors. The ζ-function method is carefully explained, and a large number of new formulae are provided. The means to generalize these formulae are also provided. Previous results on thermodynamic potentials are generalized to include a nonzero constant term in the gauge potential (time component) which can be used to probe the electric sector of temperature gauge theories. (author)

Thermodynamic Activity-Based Progress Curve Analysis in Enzyme Kinetics.

Science.gov (United States)

Pleiss, Jürgen

2018-03-01

Macrokinetic Michaelis-Menten models based on thermodynamic activity provide insights into enzyme kinetics because they separate substrate-enzyme from substrate-solvent interactions. Kinetic parameters are estimated from experimental progress curves of enzyme-catalyzed reactions. Three pitfalls are discussed: deviations between thermodynamic and concentration-based models, product effects on the substrate activity coefficient, and product inhibition. Copyright © 2017 Elsevier Ltd. All rights reserved.

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.

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

Is there a temperature? conceptual challenges at high energy, acceleration and complexity

CERN Document Server

Sándor Biró, Tamás

2011-01-01

Physical bodies can be hot or cold, moving or standing,simple or complex. In all such cases one assumes that their respective temperature is a well defined attribute.  What if, however, the ordinary measurement of temperature by direct body contact is not possible?  One conjectures its value, and yes, its very existence, by reasoning based on basic principles of thermodynamics. Is There a Temperature?  Conceptual Challenges at High Energy, Acceleration and Complexity, by Dr. Tamás Sándor Bíró, begins by asking the questions “Do we understand and can we explain in a unified framework the temperature of distant radiation sources, including event horizons, and that of the quark matter produced in high energy accelerator experiments? Or the astounding fluctuations on financial markets?” The book reviews the concept of temperature from its beginnings through the evolution of classical thermodynamics and atomic statistical physics through contemporary models of high energy particle matter.  Based on the...

The muon spin response to intermittent hyperfine interaction: modelling the high-temperature electrical activity of hydrogen in silicon

International Nuclear Information System (INIS)

Lord, J S; Cox, S F J; Charlton, M; Werf, D P Van der; Lichti, R L; Amato, A

2004-01-01

At temperatures above 600 K in silicon, unlike at lower temperatures, the partitioning of muonium between its neutral paramagnetic states and its charged or electronically diamagnetic states corresponds closely to thermodynamic equilibrium. The individual charge states are short lived, with many cycles of carrier capture and release occurring within the muon lifetime. The resultant intermittent hyperfine interaction depolarizes the muons strongly, with longitudinal and transverse relaxation rates remaining distinct up to about 700 K but becoming equal at still higher temperatures. Data up to 900 K are presented and interpreted. The muon spin rotation spectrum in transverse magnetic fields, although collapsed to a single broad line in this charge exchange regime, is shifted substantially from the muon Larmor frequency, the shift being non-linear in field and only in small part due to electron polarization. A new density matrix treatment shows how all three observables can be accounted for with a consistent set of transition rates. These in turn may be interpreted in terms of effective donor and acceptor energy levels appropriate to this high-temperature regime, confirming negative-U behaviour and providing the first estimate, for muonium, of this elusive parameter. At temperatures where passivation complexes are dissociated, these findings provide a guide to, and microscopic models for, the electrical activity of hydrogen

Kinetic and thermodynamic studies of reactional system (X-I-O-H) by high temperature mass spectrometry

International Nuclear Information System (INIS)

Roki, F.Z.

2009-01-01

High temperature mass spectrometry is used for analysis of vapors coming from iodine reaction with fission products in case of a severe nuclear accident in a pressurized water reactor. Two main ways are used, - (i) thermodynamic analysis of vaporization processes of CsOH, CsI and mixtures CsI-CsOH. - (ii) building a dedicated reactor for kinetic analysis of the recombination of atoms into these stables molecular species. The present study confirms the existence of Cs 2 IOH(g) molecule. Vapor pressures of gaseous molecules CsOH(g), Cs 2 O 2 H 2 (g) and Cs 2 IOH(g) have been determined. Molecular parameters of the mixed molecule have been estimated on the basis of the pure dimmers Cs 2 O 2 H 2 (g) and Cs 2 I 2 (g) and its enthalpy of formation are established. The acquisition of kinetic data needs a new reactor, the conception of which is presented in this work as well as qualification tests: thermal, flow regimes and pressure calibration tests. (author)

Estimating thermodynamic properties by molecular dynamics simulations: The properties of fluids at high pressures and temperatures

International Nuclear Information System (INIS)

Fraser, D.G.; Refson, K.

1992-01-01

The molecular dynamics calculations reported above give calculated P-V-T properties for H 2 O up to 1500 K and 100 GPa, which agree remarkably well with the available experimental data. We also observe the phase transition to a crystalline, orientationally disordered cubic ice structure. No account was taken of molecular flexibility in these calculations nor of potential dissociation at high pressures as suggested by Hamman (1981). However, we note that the closest next-nearest-neighbour O-H approach remains significantly greater than the TIP4P fixed O-H bond length within the water molecule for all pressures studied. The equation of state proposed here should be useful for estimating the properties of H 2 O at up to 1500 K and 100 G Pa (1 Mbar) and is much easier to use in practice than modified Redlich Kwong equations. Extension of these methods to the studies of other fluids and of fluid mixtures at high temperatures and pressures will require good potential models for the species involved, and this is likely to involve a combination of good ab initio work and semiempirical modelling. Once developed, these models should allow robust predictions of thermodynamic properties beyond the range of the experimental data on the basis of fundamental molecular information

The thermodynamic meaning of local temperature of nonequilibrium open quantum systems

OpenAIRE

Ye, LvZhou; Zheng, Xiao; Yan, YiJing; Di Ventra, Massimiliano

2016-01-01

Measuring the local temperature of nanoscale systems out of equilibrium has emerged as a new tool to study local heating effects and other local thermal properties of systems driven by external fields. Although various experimental protocols and theoretical definitions have been proposed to determine the local temperature, the thermodynamic meaning of the measured or defined quantities remains unclear. By performing analytical and numerical analysis of bias-driven quantum dot systems both in ...

Thermodynamic properties of α-uranium

International Nuclear Information System (INIS)

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

2016-01-01

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

Thermodynamic properties of α-uranium

Energy Technology Data Exchange (ETDEWEB)

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

2016-11-15

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

Thermodynamic activity measurements of U-Zr alloys by Knudsen effusion mass spectrometry

International Nuclear Information System (INIS)

Kanno, Masayoshi; Yamawaki, Michio; Koyama, Tadafumi; Morioka, Nobuo

1988-01-01

Vaporization of a series of U-Zr alloys, a fundamental subsystem of the promising metallic fuel U-Pu-Zr, was studied by using a tantalum Knudsen cell coupled with a mass spectrometer in the temperature range 1700-2060 K. Thermodynamic activities partial molar Gibbs free energies and integral molar Gibbs free energies of mixing were calculated from the partial vapor pressures of uranium over these alloys. The activities of uranium exhibit negative deviations from ideality, especially in the uranium-rich composition region. Both the solidus and liquidus lines for this system estimated from the activities show negative deviations from the tentative phase diagram previously reported. (orig.)

Model for the high-temperature oxygen-ordering thermodynamics in YBa2Cu3O6+x - inclusion of electron spin and charge degrees of freedom

DEFF Research Database (Denmark)

Schleger, P.; Hardy, W.N.; Casalta, H.

1994-01-01

A lattice-gas model for the high temperature oxygen-ordering thermodynamics in YBa2Cu3O6+x is presented, which assumes constant effective pair interactions between oxygen atoms and includes in a simple fashion the effect of the electron spin and charge degrees of freedom. This is done using...... a commonly utilized picture relating the creation of mobile electron holes and unpaired spins to the insertion of oxygen into the basal plane. The model is solved using the nearest-neighbor square approximation of the cluster-variation method. In addition, preliminary Monte Carlo results using next......-nearest-neighbor interactions are presented. The model is compared to experimental results for the thermodynamic response function, kT (partial derivative x/partial derivative mu)T (mu is the chemical potential), the number of monovalent copper atoms, and the fractional site occupancies. The model drastically improves...

Nuclear and quark matter at high temperature

Energy Technology Data Exchange (ETDEWEB)

Biro, Tamas S. [H.A.S. Wigner Research Centre for Physics, Budapest (Hungary); Jakovac, Antal [Roland Eotvos University, Budapest (Hungary); Schram, Zsolt [University of Debrecen, Institute for Theoretical Physics, Debrecen (Hungary)

2017-03-15

We review important ideas on nuclear and quark matter description on the basis of high-temperature field theory concepts, like resummation, dimensional reduction, interaction scale separation and spectral function modification in media. Statistical and thermodynamical concepts are spotted in the light of these methods concentrating on the -partially still open- problems of the hadronization process. (orig.)

Thermodynamic analysis of biofuels as fuels for high temperature fuel cells

Science.gov (United States)

Milewski, Jarosław; Bujalski, Wojciech; Lewandowski, Janusz

2013-02-01

Based on mathematical modeling and numerical simulations, applicativity of various biofuels on high temperature fuel cell performance are presented. Governing equations of high temperature fuel cell modeling are given. Adequate simulators of both solid oxide fuel cell (SOFC) and molten carbonate fuel cell (MCFC) have been done and described. Performance of these fuel cells with different biofuels is shown. Some characteristics are given and described. Advantages and disadvantages of various biofuels from the system performance point of view are pointed out. An analysis of various biofuels as potential fuels for SOFC and MCFC is presented. The results are compared with both methane and hydrogen as the reference fuels. The biofuels are characterized by both lower efficiency and lower fuel utilization factors compared with methane. The presented results are based on a 0D mathematical model in the design point calculation. The governing equations of the model are also presented. Technical and financial analysis of high temperature fuel cells (SOFC and MCFC) are shown. High temperature fuel cells can be fed by biofuels like: biogas, bioethanol, and biomethanol. Operational costs and possible incomes of those installation types were estimated and analyzed. A comparison against classic power generation units is shown. A basic indicator net present value (NPV) for projects was estimated and commented.

Thermodynamic analysis of biofuels as fuels for high temperature fuel cells

Directory of Open Access Journals (Sweden)

Milewski Jarosław

2013-02-01

Full Text Available Based on mathematical modeling and numerical simulations, applicativity of various biofuels on high temperature fuel cell performance are presented. Governing equations of high temperature fuel cell modeling are given. Adequate simulators of both solid oxide fuel cell (SOFC and molten carbonate fuel cell (MCFC have been done and described. Performance of these fuel cells with different biofuels is shown. Some characteristics are given and described. Advantages and disadvantages of various biofuels from the system performance point of view are pointed out. An analysis of various biofuels as potential fuels for SOFC and MCFC is presented. The results are compared with both methane and hydrogen as the reference fuels. The biofuels are characterized by both lower efficiency and lower fuel utilization factors compared with methane. The presented results are based on a 0D mathematical model in the design point calculation. The governing equations of the model are also presented. Technical and financial analysis of high temperature fuel cells (SOFC and MCFC are shown. High temperature fuel cells can be fed by biofuels like: biogas, bioethanol, and biomethanol. Operational costs and possible incomes of those installation types were estimated and analyzed. A comparison against classic power generation units is shown. A basic indicator net present value (NPV for projects was estimated and commented.

Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys

International Nuclear Information System (INIS)

Li, Guijiang; Eriksson, Olle; Johansson, Börje; Vitos, Levente

2015-01-01

We have found that thermodynamic state and kinetic process co-determine the dual ferromagnetic (FM) orders in high-Si content FeMnP 1−x Si x (0.25 < x < 0.5). Alloys undergoing high temperature annealing and quenching process prefer a high magnetic moment FM state in a chemically partial disordered structure with low c/a ratio. This mechanism is suggested to be responsible for the often discussed virgin effect as well. A chemically ordered structure obtained by a slow cooling process from a relatively low annealing temperature and the increase in Si content stabilize a metastable lattice with high c/a ratio and FM order with low magnetic moment. The non-simultaneity of the magnetic and structural transitions can be responsible for the occurrence of FM state in the high c/a range. Thus, a c/a ratio that changes from high to low is physically plausible to stabilize the metastable FM order at low temperature. Our theoretical observations indicate that suitable thermodynamic state and kinetic diffusion process is crucial for optimizing magnetocaloric properties and exploring feasible magnetocaloric materials

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

International Nuclear Information System (INIS)

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

2012-01-01

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

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

Thermodynamic Ground States of Complex Oxide Heterointerfaces

DEFF Research Database (Denmark)

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

2017-01-01

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

External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te)

Energy Technology Data Exchange (ETDEWEB)

Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Bouhemadou, A.; Guechi, N. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Sayede, A. [Université Lille Nord de France, F-59000 Lille (France); Université-Artois, UCCS, F-62300 Lens (France); CNRS, UMR 8181, F-59650 Villeneuve d’Ascq (France); Varshney, D. [Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, Madhya Pradesh (India); Al-Douri, Y. [Institute of Nono Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Reshak, A.H. [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Bin-Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, PO Box 2455, Riyadh 11451 (Saudi Arabia)

2013-11-01

The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: X=S, Se, and Te) in their low-pressure phase (Fm3{sup ¯}m) and high-pressure phase (Pm3{sup ¯}m). The exchange-correlation potential is treated with the generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE). Temperature dependence of the volume and both adiabatic and isothermal bulk moduli is predicted for a temperature range from 0to1200K for the both phases of the herein considered materials. Furthermore, we have analyzed the thermodynamic properties such as the heat capacities, C{sub V} and C{sub P}, thermal expansion, α, and Debye temperature, Θ{sub D,} under variable pressure and temperature. We have calculated the isothermal elastic constants C{sub ij}{sup T} of the YX monochalcogenides in both NaCl-B1 and CsCl-B2 phases at zero pressure and a temperature range 0−1200K. The results show that rare earth yttrium monochalcogenides are mechanically stable at high temperature. The elastic anisotropy of all studied materials in the two phases has been studied using three different methods.

Study on thermodynamic cycle of high temperature gas-cooled reactor

International Nuclear Information System (INIS)

Qu Xinhe; Yang Xiaoyong; Wang Jie

2017-01-01

The development trend of the (very) High temperature gas-cooled reactor is to gradually increase the reactor outlet temperature. The different power conversion units are required at the different reactor outlet temperature. In this paper, for the helium turbine direct cycle and the combined cycle of the power conversion unit of the High temperature gas-cooled reactor, the mathematic models are established, and three cycle plans are designed. The helium turbine direct cycle is a Brayton cycle with recuperator, precooler and intercooler. In the combined cycle plan 1, the topping cycle is a simple Brayton cycle without recuperator, precooler and intercooler, and the bottoming cycle is based on the steam parameters (540deg, 6 MPa) recommended by Siemens. In the combined cycle plan 2, the topping cycle also is a simple Brayton cycle, and the bottoming cycle which is a Rankine cycle with reheating cycle is based on the steam parameters of conventional subcritical thermal power generation (540degC, 18 MPa). The optimization results showed that the cycle efficiency of the combined cycle plan 2 is the highest, the second is the helium turbine direct cycle, and the combined cycle plan 2 is the lowest. When the reactor outlet temperature is 900degC and the pressure ratio is 2.02, the cycle efficiency of the combined cycle plan 2 can reach 49.7%. The helium turbine direct cycle has a reactor inlet temperature above 500degC due to the regenerating cycle, so it requires a cooling circuit for the internal wall of the reactor pressure vessel. When the reactor outlet temperature increases, the increase of the pressure ratio required by the helium turbine direct cycle increases may bring some difficulties to the design and manufacture of the magnetic bearings. For the combined cycle, the reactor inlet temperature can be controlled below than 370degC, so the reactor pressure vessel can use SA533 steel without cooling the internal wall of the reactor pressure vessel. The pressure

IAEA high temperature gas-cooled reactor activities

International Nuclear Information System (INIS)

Kendall, J.M.

2000-01-01

The IAEA activities on high temperature gas-cooled reactors are conducted with the review and support of the Member states, primarily through the International Working Group on Gas-Cooled Reactors (IWG-GCR). This paper summarises the results of the IAEA gas-cooled reactor project activities in recent years along with ongoing current activities through a review of Co-ordinated Research Projects (CRPs), meetings and other international efforts. A series of three recently completed CRPs have addressed the key areas of reactor physics for LEU fuel, retention of fission products and removal of post shutdown decay heat through passive heat transport mechanisms. These activities along with other completed and ongoing supporting CRPs and meetings are summarised with reference to detailed documentation of the results. (authors)

IAEA high temperature gas cooled reactor activities

International Nuclear Information System (INIS)

Kendall, J.M.

2001-01-01

IAEA activities on high temperature gas cooled reactors are conducted with the review and support of Member States, primarily through the International Working Group on Gas Cooled Reactors (IWGGCR). This paper summarises the results of the IAEA gas cooled reactor project activities in recent years along with ongoing current activities through a review of Co-ordinated Research Projects (CRPs), meetings and other international efforts. A series of three recently completed CRPs have addressed the key areas of reactor physics for LEU fuel, retention of fission products, and removal of post shutdown decay heat through passive heat transport mechanisms. These activities along with other completed and ongoing supporting CRPs and meetings are summarised with reference to detailed documentation of the results. (author)

PEEK: An excellent precursor for activated carbon production for high temperature application

International Nuclear Information System (INIS)

Cansado, I.P.P.; Goncalves, F.A.M.M.; Nabais, J.M.V.; Ribeiro Carrott, M.M.L.; Carrott, P.J.M.

2009-01-01

A series of activated carbons (AC) with high apparent surface area and very high micropore volumes were prepared from granulated PEEK (poly[oxy-1,4-phenylene-oxy-1,4-phenylene-carbonyl-1,4-phenylene]) by physical activation with CO 2 at different temperatures and different activation times. The carbonisation yields at 873, 1073 and 1173 K were 57, 52 and 51%. As the activation temperature increased, between 873 and 1173 K, the burn-off, the micropore volume and mean pore size increased too. Those prepared at 1173 K, with 74% burn-off, present an extremely high apparent surface area (2874 m 2 g - 1 ) and a very high micropore volume (1.27 cm 3 g - 1 ). The presence of pyrone groups, identified by FTIR, on the AC surface corroborates the prevalence of a basic point of zero charge, always higher than 9.2. The thermal stability was checked by thermogravimetric analysis and as the carbonisation temperature increased the thermal stability of the char increased too. All AC obtained from PEEK by physical activation at 1173 K are thermally resistant, as at 1073 K the loss of the initial mass was less than 15%. The collective results confirm that PEEK is an excellent precursor for preparing AC with a high carbonisation yield, a high micropore volume and apparent surface area and a very high resistance at elevated temperature. (author)

Modeling high temperature materials behavior for structural analysis

CERN Document Server

Naumenko, Konstantin

2016-01-01

This monograph presents approaches to characterize inelastic behavior of materials and structures at high temperature. Starting from experimental observations, it discusses basic features of inelastic phenomena including creep, plasticity, relaxation, low cycle and thermal fatigue. The authors formulate constitutive equations to describe the inelastic response for the given states of stress and microstructure. They introduce evolution equations to capture hardening, recovery, softening, ageing and damage processes. Principles of continuum mechanics and thermodynamics are presented to provide a framework for the modeling materials behavior with the aim of structural analysis of high-temperature engineering components.

How to make thermodynamic perturbation theory to be suitable for low temperature?

Science.gov (United States)

Zhou, Shiqi

2009-02-07

Low temperature unsuitability is a problem plaguing thermodynamic perturbation theory (TPT) for years. Present investigation indicates that the low temperature predicament can be overcome by employing as reference system a nonhard sphere potential which incorporates one part of the attractive ingredient in a potential function of interest. In combination with a recently proposed TPT [S. Zhou, J. Chem. Phys. 125, 144518 (2006)] based on a lambda expansion (lambda being coupling parameter), the new perturbation strategy is employed to predict for several model potentials. It is shown that the new perturbation strategy can very accurately predict various thermodynamic properties even if the potential range is extremely short and hence the temperature of interest is very low and current theoretical formalisms seriously deteriorate or critically fail to predict even the existence of the critical point. Extensive comparison with existing liquid state theories and available computer simulation data discloses a superiority of the present TPT to two Ornstein-Zernike-type integral equation theories, i.e., hierarchical reference theory and self-consistent Ornstein-Zernike approximation.

Thermodynamics of high temperature brines

Energy Technology Data Exchange (ETDEWEB)

Pitzer, K.S.; Bradley, D.J.; Rogers, P.S.Z.; Peiper, J.C.

1979-04-01

Osmotic and activity coefficient data and enthalpy and heat capacity data for NaCl solutions at saturation pressure of water from 0 to 300{sup 0}C and to saturation composition have been simultaneously fit to a 30 parameter equation. The data are reproduced by the equation, in most cases, to within experimental error. Calculated values of the osmotic coefficient, the activity of water, the activity of NaCl, and the heat capacity, enthalpy and entropy of the solution are given in Tables in 25{sup 0}C intervals from 0 to 300{sup 0}C and concentrations from 0.25 to 25 wt% NaCl.

Thermodynamic Studies at Higher Temperatures of the Phase Relationships of Substoichiometric Plutonium and Uranium/Plutonium Oxides

DEFF Research Database (Denmark)

Sørensen, Ole Toft

1976-01-01

Partial molar thermodynamic quantities for oxygen in non-stoichiometric Pu and U/Pu oxides were determined by thermogravimetric measurements in CO/CO2 mixtures in the temperature range 900-1450°C. A detailed analysis of the thermodynamic data obtained, as well as data previously published...

Thermodynamics of protonation of amines in aqueous solutions at elevated temperatures

Energy Technology Data Exchange (ETDEWEB)

Kim, Inna, E-mail: inna.kim@sintef.no [SINTEF Materials and Chemistry, N-7465 Trondheim (Norway); Jens, Christian M., E-mail: chrijens@stud.ntnu.no [Norwegian University of Science and Technology (NTNU), N-7491 Trondheim (Norway); Grimstvedt, Andreas, E-mail: andreas.grimstvedt@sintef.no [SINTEF Materials and Chemistry, N-7465 Trondheim (Norway); Svendsen, Hallvard F., E-mail: hallvard.svendsen@chemeng.ntnu.no [Norwegian University of Science and Technology (NTNU), N-7491 Trondheim (Norway)

2011-11-15

Highlights: > Effect of ionic strength and temperature on dissociation constants of amines. > Effect of ionic strength of temperature on enthalpies of protonation of amines. > Measured dissociation constants and enthalpies of protonation used for fitting. > Coefficients for thermodynamically consistent correlations given for 5 amines. - Abstract: The dissociation constants, pK{sub a}, of monoethanolamine (MEA), N-methyldiethanolamine (MDEA), 2-amino-2-methyl-1-propanol (AMP), 2(2-aminoethyl)etanolamine (AEEA), and piperazine (Pz) were measured by potentiometric titration over the temperature range (298.15 to 363.15) K. Enthalpies of protonation, {Delta}H{sub p}, were measured calorimetrically at temperatures from (298.15 to 393.15) K for MEA, MDEA, and AMP, and from (298.15 to 353.15) K for AEEA and Pz. In addition, the effect of the ionic strength of the solutions on the protonation of MDEA was studied using NaCl as background salt {l_brace}(0 to 5.5) mol/kg-H{sub 2}O){r_brace}. Correlations for the reaction equilibrium constants for proton dissociation are proposed for the studied amines based on the experimental data from literature and from this work. Both experimental enthalpy data and dissociation constants were used for fitting. The results from this work may be used for thermodynamic modeling of CO{sub 2} capture processes using amines.

High temperature superconducting compounds II; Proceedings of the Second Symposium, Anaheim, CA, Feb. 20, 21, 1990

International Nuclear Information System (INIS)

Whang, S.H.; Dasgupta, A.; Laibowitz, R.

1990-01-01

Various topics relevant to the production and implementation of high-temperature superconducting compounds are highlighted including critical current; texturing; ceramics and novel processing; composites; deformation and consolidation; thin films; microstructures; tapes, filaments, and ribbons; and thermodynamics. The thermally activated flux creep, critical current density and current enhancement in high-temperature superconductors are addressed. Also discussed are the phase stability and microstructure of doped superconductors, mechanical considerations in the processing of high-Tc superconductors, fabrication and application of high current density, high RTc superconducting thin films and devices, the effect of substrate temperature and RF biasing on the composition of sputtered Bi-based superconducting thin films, and optical electron microanalysis of cuprate superconductors. The microstructure dependence of critical current density and fabrication of double-layered ribbons from cuprate are also discussed

Thermodynamic calculations of self- and hetero-diffusion parameters in germanium

International Nuclear Information System (INIS)

Saltas, V.; Vallianatos, F.

2015-01-01

In the present work, the diffusion coefficients of n- and p-type dopants (P, As, Sb, Al) and self-diffusion in crystalline germanium are calculated from the bulk elastic properties of the host material based on the cBΩ thermodynamic model. The calculated diffusion coefficients as a function of temperature and the activation enthalpies prove to be in full agreement with the reported experimental results. Additional point defect parameters such as activation entropy, activation volume and activation Gibbs free energy are also calculated for each diffusing element. The pressure dependence of self-diffusion coefficients in germanium is also verified at high temperatures (876 K–1086 K), in agreement with reported results ranging from ambient pressure up to 600 MPa and is further calculated at pressures up to 3 GPa, where the phase transition to Ge II occurs. - Highlights: • Calculation of diffusivities of n- and p-type dopants in Ge from elastic properties. • Calculation of point defect parameters according to the cBΩ thermodynamic model. • Prediction of the pressure dependence of self-diffusion coefficients in Ge

Compositions, thermodynamic properties, and transport coefficients of high-temperature C5F10O mixed with CO2 and O2 as substitutes for SF6 to reduce global warming potential

Directory of Open Access Journals (Sweden)

Linlin Zhong

2017-07-01

Full Text Available C5F10O has recently been found to be a very promising alternative to SF6. This paper is devoted to the investigation of compositions, thermodynamic properties, and transport coefficients of high-temperature C5F10O mixed with CO2 and O2. Firstly, the partition functions and enthalpies of formation for a few molecules (CxFy and CxFyO which are likely to exist in the mixtures, are calculated based on the G4(MP2 theory. The isomers of the above molecules are selected according to their Gibbs energy. The compositions of C5F10O-CO2-O2 mixtures are then determined using the minimization of the Gibbs free energy. Next, the thermodynamic properties (mass density, specific enthalpy, and specific heat are derived from the previously calculated compositions. Lastly, the transport coefficients (electrical conductivity, viscosity, and thermal conductivity are calculated based on Chapman-Enskog method. It is found that, as an arc quenching gas, C5F10O could not recombine into itself with the temperature decreasing down to room temperature after the arc extinction. Besides, the key species at room temperature are always CF4, CO2, and C4F6 if graphite is not considered. When taken into account, graphite will replace C4F6 as one of the dominate particles. The mixing of CO2 with C5F10O plasma significantly affects the thermodynamic properties (e.g. vanishing and/or shifting of the peaks in specific heat and transport coefficients (e.g. reducing viscosity and changing the number of peaks in thermal conductivity, while the addition of O2 with C5F10O-CO2 mixtures has no remarkable influence on both thermodynamic and transport properties.

Compositions, thermodynamic properties, and transport coefficients of high-temperature C5F10O mixed with CO2 and O2 as substitutes for SF6 to reduce global warming potential

Science.gov (United States)

Zhong, Linlin; Rong, Mingzhe; Wang, Xiaohua; Wu, Junhui; Han, Guiquan; Han, Guohui; Lu, Yanhui; Yang, Aijun; Wu, Yi

2017-07-01

C5F10O has recently been found to be a very promising alternative to SF6. This paper is devoted to the investigation of compositions, thermodynamic properties, and transport coefficients of high-temperature C5F10O mixed with CO2 and O2. Firstly, the partition functions and enthalpies of formation for a few molecules (CxFy and CxFyO) which are likely to exist in the mixtures, are calculated based on the G4(MP2) theory. The isomers of the above molecules are selected according to their Gibbs energy. The compositions of C5F10O-CO2-O2 mixtures are then determined using the minimization of the Gibbs free energy. Next, the thermodynamic properties (mass density, specific enthalpy, and specific heat) are derived from the previously calculated compositions. Lastly, the transport coefficients (electrical conductivity, viscosity, and thermal conductivity) are calculated based on Chapman-Enskog method. It is found that, as an arc quenching gas, C5F10O could not recombine into itself with the temperature decreasing down to room temperature after the arc extinction. Besides, the key species at room temperature are always CF4, CO2, and C4F6 if graphite is not considered. When taken into account, graphite will replace C4F6 as one of the dominate particles. The mixing of CO2 with C5F10O plasma significantly affects the thermodynamic properties (e.g. vanishing and/or shifting of the peaks in specific heat) and transport coefficients (e.g. reducing viscosity and changing the number of peaks in thermal conductivity), while the addition of O2 with C5F10O-CO2 mixtures has no remarkable influence on both thermodynamic and transport properties.

Thermodynamic activity-based intrinsic enzyme kinetic sheds light on enzyme-solvent interactions.

Science.gov (United States)

Grosch, Jan-Hendrik; Wagner, David; Nistelkas, Vasilios; Spieß, Antje C

2017-01-01

The reaction medium has major impact on biocatalytic reaction systems and on their economic significance. To allow for tailored medium engineering, thermodynamic phenomena, intrinsic enzyme kinetics, and enzyme-solvent interactions have to be discriminated. To this end, enzyme reaction kinetic modeling was coupled with thermodynamic calculations based on investigations of the alcohol dehydrogenase from Lactobacillus brevis (LbADH) in monophasic water/methyl tert-butyl ether (MTBE) mixtures as a model solvent. Substrate concentrations and substrate thermodynamic activities were varied separately to identify the individual thermodynamic and kinetic effects on the enzyme activity. Microkinetic parameters based on concentration and thermodynamic activity were derived to successfully identify a positive effect of MTBE on the availability of the substrate to the enzyme, but a negative effect on the enzyme performance. In conclusion, thermodynamic activity-based kinetic modeling might be a suitable tool to initially curtail the type of enzyme-solvent interactions and thus, a powerful first step to potentially understand the phenomena that occur in nonconventional media in more detail. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 33:96-103, 2017. © 2016 American Institute of Chemical Engineers.

High-temperature mass spectrometric study of the vaporization processes and thermodynamic properties of melts in the PbO-B2O3-SiO2 system.

Science.gov (United States)

Stolyarova, V L; Lopatin, S I; Shilov, A L; Shugurov, S M

2013-07-15

The unique properties of the PbO-B2O3-SiO2 system, especially its extensive range of glass-forming compositions, make it valuable for various practical applications. The thermodynamic properties and vaporization of PbO-B2O3-SiO2 melts are not well established so far and the data obtained on these will be useful for optimization of technology and thermodynamic modeling of glasses. High-temperature Knudsen effusion mass spectrometry was used to study vaporization processes and to determine the partial pressures of components of the PbO-B2O3-SiO2 melts. Measurements were performed with a MS-1301 mass spectrometer. Vaporization was carried out using two quartz effusion cells containing the sample under study and pure PbO (reference substance). Ions were produced by electron ionization at an energy of 25 eV. To facilitate interpretation of the mass spectra, the appearance energies of ions were also measured. Pb, PbO and O2 were found to be the main vapor species over the samples studied at 1100 K. The PbO activities as a function of the composition of the system were derived from the measured PbO partial pressures. The B2O3 and SiO2 activities, the Gibbs energy of formation, the excess Gibbs energy of formation and mass losses in the samples studied were calculated. Partial pressures of the vapor species over PbO-B2O3-SiO2 melts were measured at 1100 K in the wide range of compositions using the Knudsen mass spectrometric method. The data enabled the PbO, B2O3, and SiO2 activities in these melts to be derived and provided evidence of their negative deviations from ideal behavior. Copyright © 2013 John Wiley & Sons, Ltd.

Combined thermodynamic study of nickel-base alloys. Progress report

International Nuclear Information System (INIS)

Brooks, C.R.; Meschter, P.J.

1981-01-01

Achievements during this period are the following: (1) initiation of a high-temperature study of the Ni-Ta system using the galvanic cell technique, (2) emf study of high-temperature thermodynamics in the Ni-Mo system, (3) measured heat capacity data on ordered and disordered Ni 4 Mo, (4) heat capacities of Ni and disordered Ni 3 Fe, and (5) computer correlation of thermodynamic and phase diagram data in binary Ni-base alloys

Thermodynamics of partially confined Fermi gases at low temperature

International Nuclear Information System (INIS)

Toms, David J

2004-01-01

We examine the behaviour of non-interacting Fermi gases at low temperature. If there is a confining potential present the thermodynamic behaviour is altered from the familiar results for the unconfined gas. The role of de Haas-van Alphen type oscillations that are a consequence of the confining potential is considered. Attention is concentrated on the behaviour of the chemical potential and the specific heat. Results are compared and contrasted with those for an unconfined and a totally confined gas

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

International Nuclear Information System (INIS)

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

2006-01-01

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

Assessing the High Temperature, High Pressure Subsurface for Anaerobic Methane Oxidation

Science.gov (United States)

Harris, R. L.; Bartlett, D.; Byrnes, A. W.; Walsh, K. M.; Lau, C. Y. M.; Onstott, T. C.

2017-12-01

The anaerobic oxidation of methane (AOM) is an important sink in the global methane (CH4) budget. ANMEs are known to oxidize CH4 either independently or in consortia with bacteria, coupling the reduction of electron acceptors such as, SO42-, NO2-, NO3-, Mn4+, or Fe3+. To further constrain the contribution of AOM to the global CH4 budget, it is important to assess unexplored environments where AOM is thermodynamically possible such as the high pressure, high temperature deep biosphere. Provided plausible electron acceptor availability, increased temperature and pCH4 yield favorable Gibbs free energies for AOM reactions and the production of ATP (Fig. 1). To date, only sulfate-dependent AOM metabolism has been documented under high temperature conditions (50-72˚C), and AOM has not been assessed above 10.1 MPa. Given that ANMEs share close phylogenetic and metabolic heritage with methanogens and that the most heat-tolerant microorganism known is a barophilic methanogen, there possibly exist thermophilic ANMEs. Here we describe preliminary results from high pressure, high temperature stable isotope tracer incubation experiments on deep biosphere samples. Deep sub-seafloor sediments collected by IODP 370 from the Nankai Trough (257 - 865 m below seafloor) and deep fracture fluid from South Africa (1339 m below land surface) were incubated anaerobically in hydrostatic pressure vessels at 40 MPa in simulated in situ temperatures (40˚ - 80˚C). Sediments and fracture fluid were incubated in sulfate-free artificial seawater, a 2:98 13CH4:N2 headspace, and treated with one of the potential electron acceptors listed above in addition to kill and endogenous activity (i.e. no added electron acceptor) controls. Stable isotope analysis of dissolved inorganic carbon (DIC) suggests that AOM occurred within 60 days of incubation for all investigated electron acceptors and temperatures except 50˚C. Sulfate-dependent AOM rates are consistent with those previously reported in the

Thermodynamic derivation of Saha's equation for a multi-temperature plasma

International Nuclear Information System (INIS)

Morro, Angelo; Romeo, Maurizio

1988-01-01

The ionization equilibrium between the constituents of a multi-temperature plasma is investigated within the thermodynamics of fluid mixtures. As a result, a law of mass action is derived that, in the approximation of ideal gases for the constituents, leads to a direct generalization of Saha's equation. The main properties of this generalization are discussed, and contrasted with those of other equations which have appeared in the literature. (author)

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

Science.gov (United States)

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

2017-04-21

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

Quantum electrodynamics at high temperature. 2

International Nuclear Information System (INIS)

Alvarez-Estrada, R.F.

1988-01-01

The photon sector of QED in d = 3 spatial dimensions is analyzed at high temperature thereby generalizing nontrivially a previous study for d = 1. The imaginary time formalism and an improved renormalized perturbation theory which incorporates second order Debye screening are used. General results are presented for the leading high temperature contributions to all renormalized connected photon Green's functions for fixed external momenta (much smaller than the temperature) to all orders in the improved perturbation theory. Those leading contributions are ultraviolet finite, infrared convergent and gauge invariant, and display an interesting form of dimensional reduction at high temperature. A new path integral representations is given for the high temperature partition function with an external photon source, which is shown to generate all leading high temperature Green's functions mentioned above, and, so, it displays neatly the kind of dimensional reduction which makes QED to become simpler at high temperature. This limiting partition function corresponds to an imaginary time dependent electron positron field interacting with an electromagnetic field at zero imaginary time, and it depends on the renormalized electron mass and electric charge, the second order contribution to the usual renormalization constant Z 3 and a new mass term, which is associated to the photon field with vanishing Lorentz index. The new mass term corresponds to a finite number of diagrams in the high temperature improved perturbation theory and carriers ultraviolet divergences which are compensated for by other contributions (so that the leading high temperature Green's functions referred to above are ultraviolet finite). The dominant high temperature contributions to the renormalized thermodynamic potential to all perturbative orders: i) are given in terms of the above leading high-temperature contributions to the photon Green's functions (except for a few diagrams of low order in the

High temperature crystallographic and thermodynamic investigations on synthetic calzirtite (Ca2Zr5Ti2O16)

International Nuclear Information System (INIS)

Jafar, M.; Phapale, S.; Achary, S.N.; Mishra, R.; Tyagi, A.K.

2016-01-01

Immobilization of actinides in the high level waste (HLW) produced from nuclear reactors in durable host matrix is one of the important concerns in nuclear power technology. Rock analogue (SYNROC) ceramic composites of titanates and zirconates namely zirconolite, calzirtite etc. have been proposed as alternate host matrix for disposal of long lived fission products. These minerals have ability to incorporate or immobilize a wider variety of ions simultaneously without further segregation to any other phases and are stable in geothermal conditions. Knowledge of thermodynamic stability of these minerals is important for their deployment as host matrix for actinide waste disposal. In this work crystal structure and thermodynamic parameters of a mineral analogous titanate termed as calzirtite (Ca 2 Zr 5 Ti 2 O 16 ) has been determined

Phase Stability Diagrams for High Temperature Corrosion Processes

Directory of Open Access Journals (Sweden)

J. J. Ramos-Hernandez

2013-01-01

Full Text Available Corrosion phenomena of metals by fused salts depend on chemical composition of the melt and environmental conditions of the system. Detail knowledge of chemistry and thermodynamic of aggressive species formed during the corrosion process is essential for a better understanding of materials degradation exposed to high temperature. When there is a lack of kinetic data for the corrosion processes, an alternative to understand the thermodynamic behavior of chemical species is to utilize phase stability diagrams. Nowadays, there are several specialized software programs to calculate phase stability diagrams. These programs are based on thermodynamics of chemical reactions. Using a thermodynamic data base allows the calculation of different types of phase diagrams. However, sometimes it is difficult to have access to such data bases. In this work, an alternative way to calculate phase stability diagrams is presented. The work is exemplified in the Na-V-S-O and Al-Na-V-S-O systems. This system was chosen because vanadium salts is one of the more aggressive system for all engineering alloys, especially in those processes where fossil fuels are used.

Thermodynamic evaluation of highly exothermic reactions for the fabrication of ceramic metal composites

International Nuclear Information System (INIS)

Rodrigues, J.A.; Pandolfelli, V.C.; Botta Filho, W.J.; Tomasi, R.; Stevens, R.; Brook, R.J.

1990-01-01

Highly exothermic reactions allow the synthesis or production of materials. Which present advantages regarding to energy saving, simplicity of process and higher purity of the products. Considering adiabatic conditions these reactions give off a large amount of heat which will raise the temperature of the system, allowing the production of highly refractory materials. This paper presents a thermodynamic forecast of reactants are Nb2O5, Al e Zr. The objective is to produce high toughness alumina matrix composites containing ZrO2 particles and Nb metal. (author)

Thermodynamics of nuclear materials

International Nuclear Information System (INIS)

1962-01-01

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

Thermodynamic and lattice parameter calculation of TiC x produced from Al-Ti-C powders by laser igniting self-propagating high-temperature synthesis

International Nuclear Information System (INIS)

Li, Y.X.; Hu, J.D.; Wang, H.Y.; Guo, Z.X.; Chumakov, A.N.

2007-01-01

TiC x has been formed by self-propagating high-temperature synthesis (SHS) from elemental powder mixtures with a range of C/Ti ratios. The combusting behavior of the powder mixtures was investigated. The effect of the processing variables on the lattice parameter and the composition of TiC were examined. The results show that lattice parameters of TiC x increase with the increase of C/Ti ratio. The variation of Gibbs free energy in Al-Ti-C system was studied based on the thermodynamics theory. The results show that TiC and Al 3 Ti phases are easier to form than Al 4 C 3 phase

Adsorption of basic dye on high-surface-area activated carbon prepared from coconut husk: Equilibrium, kinetic and thermodynamic studies

Energy Technology Data Exchange (ETDEWEB)

Tan, I.A.W.; Ahmad, A.L. [School of Chemical Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Penang (Malaysia); Hameed, B.H. [School of Chemical Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Penang (Malaysia)], E-mail: chbassim@eng.usm.my

2008-06-15

Adsorption isotherm and kinetics of methylene blue on activated carbon prepared from coconut husk were determined from batch tests. The effects of contact time (1-30 h), initial dye concentration (50-500 mg/l) and solution temperature (30-50 {sup o}C) were investigated. Equilibrium data were fitted to Langmuir, Freundlich, Temkin and Dubinin-Radushkevich isotherm models. The equilibrium data were best represented by Langmuir isotherm model, showing maximum monolayer adsorption capacity of 434.78 mg/g. The kinetic data were fitted to pseudo-first-order, pseudo-second-order and intraparticle diffusion models, and was found to follow closely the pseudo-second-order kinetic model. Thermodynamic parameters such as standard enthalpy ({delta}H{sup o}), standard entropy ({delta}S{sup o}) and standard free energy ({delta}G{sup o}) were evaluated. The adsorption interaction was found to be exothermic in nature. Coconut husk-based activated carbon was shown to be a promising adsorbent for removal of methylene blue from aqueous solutions.

Understanding first law of thermodynamics through activities

Science.gov (United States)

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

2018-03-01

The first law of thermodynamics involves several types of energies and many studies have shown that students lack awareness of them. They have difficulties in applying the law to different thermodynamic processes. These observations were confirmed in our pilot studies, carried out with students from undergraduate colleges across the whole of India. We, then, decided to develop an activity-based module to address students’ conceptual difficulties in this area. In particular, we took up the cases of both adiabatic and isothermal compression of an ideal gas. We tested, through a two-group pre and post test design, the effectiveness of the module.

Thermodynamic control of anvil cloud amount

Science.gov (United States)

Bony, Sandrine; Stevens, Bjorn; Coppin, David; Becker, Tobias; Reed, Kevin A.; Voigt, Aiko

2016-01-01

General circulation models show that as the surface temperature increases, the convective anvil clouds shrink. By analyzing radiative–convective equilibrium simulations, we show that this behavior is rooted in basic energetic and thermodynamic properties of the atmosphere: As the climate warms, the clouds rise and remain at nearly the same temperature, but find themselves in a more stable atmosphere; this enhanced stability reduces the convective outflow in the upper troposphere and decreases the anvil cloud fraction. By warming the troposphere and increasing the upper-tropospheric stability, the clustering of deep convection also reduces the convective outflow and the anvil cloud fraction. When clouds are radiatively active, this robust coupling between temperature, high clouds, and circulation exerts a positive feedback on convective aggregation and favors the maintenance of strongly aggregated atmospheric states at high temperatures. This stability iris mechanism likely contributes to the narrowing of rainy areas as the climate warms. Whether or not it influences climate sensitivity requires further investigation. PMID:27412863

A high temperature reactor for ship propulsion

International Nuclear Information System (INIS)

Lobet, P.; Seigel, R.; Thompson, A.C.; Beadnell, R.M.; Beeley, P.A.

2002-01-01

The initial thermal hydraulic and physics design of a high temperature gas cooled reactor for ship propulsion is described. The choice of thermodynamic cycle and thermal power is made to suit the marine application. Several configurations of a Helium cooled, Graphite moderated reactor are then analysed using the WIMS and MONK codes from AEA Technology. Two geometries of fuel elements formed using micro spheres in prismatic blocks, and various arrangements of control rods and poison rods are examined. Reactivity calculations through life are made and a pattern of rod insertion to flatten the flux is proposed and analysed. Thermal hydraulic calculations are made to find maximum fuel temperature under high power with optimized flow distribution. Maximum temperature after loss of flow and temperatures in the reactor vessel are also computed. The temperatures are significantly below the known limits for the type of fuel proposed. It is concluded that the reactor can provide the required power and lifetime between refueling within likely space and weight constraints. (author)

On the thermodynamic path enabling a room-temperature, laser-assisted graphite to nanodiamond transformation

Science.gov (United States)

Gorrini, F.; Cazzanelli, M.; Bazzanella, N.; Edla, R.; Gemmi, M.; Cappello, V.; David, J.; Dorigoni, C.; Bifone, A.; Miotello, A.

2016-10-01

Nanodiamonds are the subject of active research for their potential applications in nano-magnetometry, quantum optics, bioimaging and water cleaning processes. Here, we present a novel thermodynamic model that describes a graphite-liquid-diamond route for the synthesis of nanodiamonds. Its robustness is proved via the production of nanodiamonds powders at room-temperature and standard atmospheric pressure by pulsed laser ablation of pyrolytic graphite in water. The aqueous environment provides a confinement mechanism that promotes diamond nucleation and growth, and a biologically compatible medium for suspension of nanodiamonds. Moreover, we introduce a facile physico-chemical method that does not require harsh chemical or temperature conditions to remove the graphitic byproducts of the laser ablation process. A full characterization of the nanodiamonds by electron and Raman spectroscopies is reported. Our model is also corroborated by comparison with experimental data from the literature.

Thermodynamic theory of dislocation-enabled plasticity

International Nuclear Information System (INIS)

Langer, J. S.

2017-01-01

The thermodynamic theory of dislocation-enabled plasticity is based on two unconventional hypotheses. The first of these is that a system of dislocations, driven by external forces and irreversibly exchanging heat with its environment, must be characterized by a thermodynamically defined effective temperature that is not the same as the ordinary temperature. The second hypothesis is that the overwhelmingly dominant mechanism controlling plastic deformation is thermally activated depinning of entangled pairs of dislocations. This paper consists of a systematic reformulation of this theory followed by examples of its use in analyses of experimentally observed phenomena including strain hardening, grain-size (Hall-Petch) effects, yielding transitions, and adiabatic shear banding.

Seismic and thermodynamics constraints on temperature and composition of the Italian crust.

Science.gov (United States)

Diaferia, G.; Cammarano, F.; Piana Agostinetti, N.; Gao, C.; Boschi, L.; Molinari, I.

2017-12-01

Describing the variation of temperature and composition within the crust is of key importance for the understanding of its formation, evolution and its volcano-tectonic processes. We combine different geophysical observations with information on material properties, contributing to improve our knowledge on the structure, chemical and thermal heterogeneity of the crust. We use thermodynamic modeling to assess the effects of temperature, pressure and water content on seismic velocities. We find that i) temperature, rather than composition and water content, plays a major role in affecting seismic properties of crustal rocks, ii) mineralogical phase transitions, such as the α-β quartz transition and the plagioclase breakdown, play an important role on seismic observables, iii) the ratio between shear-wave velocity and density does not change appreciably in the crust, even as temperature and mineralogy are varied. Informed by these findings, we apply a trans-dimensional Montecarlo Markov-Chain inversion algorithm to jointly invert Rayleigh wave dispersion curves and receiver functions. Dispersion curves are derived from ambient-noise and provide a homogeneous coverage of the Italian Peninsula. More than 200 receiver functions are used with their error and correlation functions included during the inversion phase, to account for data uncertainty. The ensemble of seismic models obtained through the joint inversion is analyzed and preliminary interpretations based on petrological and thermodynamics constraints are presented.

Comment on “Recent progress in thermodynamics of radiation——exergy of radiation,effective temperature of photon and entropy constant of photon”

Institute of Scientific and Technical Information of China (English)

无

2009-01-01

Chen et al.proposed the concepts of effective temperature of photon and entropy constant of photon in a recent paper [Chen Z S,Mo S P,Hu P.Recent progress in thermodynamics of radiation―exergy of radiation,effective temperature of photon and entropy constant of photon.Sci China Ser E-Tech Sci,2008,51(8):1096―1109] by enduing a single photon with macroscale thermodynamic parameters such as exergy and entropy.This paper argues that applying these concepts and their inferences to macro-scale thermodynamic system will lead to the results which conflict with macroscale thermodynamic laws.This means that the concepts of effective temperature of photon and entropy constant of photon are not correct.

Improved actions for QCD thermodynamics on the lattice

CERN Document Server

Beinlich, B; Laermann, E

1996-01-01

Finite cut-off effects strongly influence the thermodynamics of lattice regularized QCD at high temperature in the standard Wilson formulation. We analyze the reduction of finite cut-off effects in formulations of the thermodynamics of SU(N) gauge theories with three different O(a^2) and O(a^4) improved actions. We calculate the energy density and pressure on finite lattices in leading order weak coupling perturbation theory (T\\rightarrow \\infty) and perform Monte Carlo simulations with improved SU(3) actions at non-zero g^2. Already on lattices with temporal extent N_\\tau=4 we find a strong reduction of finite cut-off effects in the high temperature limit, which persists also down to temperatures a few times the deconfinement transition temperature.

Low-temperature heat capacity and thermodynamic functions of vitamin B12

International Nuclear Information System (INIS)

Knyazev, A.V.; Smirnova, N.N.; Plesovskikh, A.S.; Shushunov, A.N.; Knyazeva, S.S.

2014-01-01

Graphical abstract: - Highlights: • Temperature dependence of heat capacity of vitamin B 12 has been measured by precision adiabatic vacuum calorimetry. • The thermodynamic functions of the vitamin B 12 have been determined for the range from T → 0 to 343 K. • The character of heterodynamics of structure was detected. • The thermal stability of cyanocobalamin was studied by differential scanning calorimetry. - Abstract: In the present work temperature dependence of heat capacity of vitamin B 12 (cyanocobalamin) has been measured for the first time in the range from 6 to 343 K by precision adiabatic vacuum calorimetry. Based on the experimental data, the thermodynamic functions of the vitamin B 12 , namely, the heat capacity, enthalpy H°(T) − H°(0), entropy S°(T) − S°(0) and Gibbs function G°(T) − H°(0) have been determined for the range from T → 0 to 343 K. The value of the fractal dimension D in the function of multifractal generalization of Debye's theory of the heat capacity of solids was estimated and the character of heterodynamics of structure was detected. The thermal stability of cyanocobalamin was also studied by differential scanning calorimetry

Thermodynamic control-oriented modeling of cycle-to-cycle exhaust gas temperature in an HCCI engine

International Nuclear Information System (INIS)

Dehghani Firoozabadi, M.; Shahbakhti, M.; Koch, C.R.; Jazayeri, S.A.

2013-01-01

Highlights: • First thermodynamic model in the literature to predict exhaust temperature in HCCI engines. • The model can be used for integrated control of HCCI combustion and exhaust temperature. • The model is experimentally validated at over 300 steady state and transient conditions. • Results show a good agreement between predicted and measured exhaust temperatures. • Sensitivity of exhaust gas temperature to variation of engine variables is shown. - Abstract: Model-based control of Homogenous Charge Compression Ignition (HCCI) engine exhaust temperature is a viable solution to optimize efficiency of both engine and the exhaust aftertreatment system. Low exhaust temperature in HCCI engines can limit the abatement of hydrocarbon (HC) and carbon monoxide (CO) emissions in an exhaust aftertreatment system. A physical–empirical model is described for control of exhaust temperature in HCCI engines. This model captures cycle-to-cycle dynamics affecting exhaust temperature and is based on thermodynamic relations and semi-empirical correlations. It incorporates intake and exhaust gas flow dynamics, residual gas mixing, and fuel burn rate and is validated with experimental data from a single cylinder engine at over 300 steady state and transient conditions. The validation results indicate a good agreement between predicted and measured exhaust gas temperature

The acid-tolerant L-arabinose isomerase from the mesophilic Shewanella sp. ANA-3 is highly active at low temperatures

Science.gov (United States)

2011-01-01

Background L-arabinose isomerases catalyse the isomerization of L-arabinose into L-ribulose at insight biological systems. At industrial scale of this enzyme is used for the bioconversion of D-galactose into D-tagatose which has many applications in pharmaceutical and agro-food industries. The isomerization reaction is thermodynamically equilibrated, and therefore the bioconversion rates is shifted towards tagatose when the temperature is increased. Moreover, to prevent secondary reactions it will be of interest to operate at low pH. The profitability of this D-tagatose production process is mainly related to the use of lactose as cheaper raw material. In many dairy products it will be interesting to produce D-tagatose during storage. This requires an efficient L-arabinose isomerase acting at low temperature and pH values. Results The gene encoding the L-arabinose isomerase from Shewanella sp. ANA-3 was cloned and overexpressed in Escherichia coli. The purified protein has a tetrameric arrangement composed by four identical 55 kDa subunits. The biochemical characterization of this enzyme showed that it was distinguishable by its maximal activity at low temperatures comprised between 15-35°C. Interestingly, this biocatalyst preserves more than 85% of its activity in a broad range of temperatures from 4.0 to 45°C. Shewanella sp. ANA-3 L-arabinose isomerase was also optimally active at pH 5.5-6.5 and maintained over 80% of its activity at large pH values from 4.0 to 8.5. Furthermore, this enzyme exhibited a weak requirement for metallic ions for its activity evaluated at 0.6 mM Mn2+. Stability studies showed that this protein is highly stable mainly at low temperature and pH values. Remarkably, T268K mutation clearly enhances the enzyme stability at low pH values. Use of this L-arabinose isomerase for D-tagatose production allows the achievement of attractive bioconversion rates of 16% at 4°C and 34% at 35°C. Conclusions Here we reported the purification and the

The acid-tolerant L-arabinose isomerase from the mesophilic Shewanella sp. ANA-3 is highly active at low temperatures

Directory of Open Access Journals (Sweden)

Rhimi Moez

2011-11-01

Full Text Available Abstract Background L-arabinose isomerases catalyse the isomerization of L-arabinose into L-ribulose at insight biological systems. At industrial scale of this enzyme is used for the bioconversion of D-galactose into D-tagatose which has many applications in pharmaceutical and agro-food industries. The isomerization reaction is thermodynamically equilibrated, and therefore the bioconversion rates is shifted towards tagatose when the temperature is increased. Moreover, to prevent secondary reactions it will be of interest to operate at low pH. The profitability of this D-tagatose production process is mainly related to the use of lactose as cheaper raw material. In many dairy products it will be interesting to produce D-tagatose during storage. This requires an efficient L-arabinose isomerase acting at low temperature and pH values. Results The gene encoding the L-arabinose isomerase from Shewanella sp. ANA-3 was cloned and overexpressed in Escherichia coli. The purified protein has a tetrameric arrangement composed by four identical 55 kDa subunits. The biochemical characterization of this enzyme showed that it was distinguishable by its maximal activity at low temperatures comprised between 15-35°C. Interestingly, this biocatalyst preserves more than 85% of its activity in a broad range of temperatures from 4.0 to 45°C. Shewanella sp. ANA-3 L-arabinose isomerase was also optimally active at pH 5.5-6.5 and maintained over 80% of its activity at large pH values from 4.0 to 8.5. Furthermore, this enzyme exhibited a weak requirement for metallic ions for its activity evaluated at 0.6 mM Mn2+. Stability studies showed that this protein is highly stable mainly at low temperature and pH values. Remarkably, T268K mutation clearly enhances the enzyme stability at low pH values. Use of this L-arabinose isomerase for D-tagatose production allows the achievement of attractive bioconversion rates of 16% at 4°C and 34% at 35°C. Conclusions Here we

Electronic ceramics in high-temperature environments

International Nuclear Information System (INIS)

Searcy, A.W.; Meschi, D.J.

1982-01-01

Simple thermodynamic means are described for understanding and predicting the influence of temperature changes, in various environments, on electronic properties of ceramics. Thermal gradients, thermal cycling, and vacuum annealing are discussed, as well as the variations of ctivities and solubilities with temperature. 7 refs

The thermodynamic solar energy; Le solaire thermodynamique

Energy Technology Data Exchange (ETDEWEB)

Rivoire, B. [Centre National de la Recherche Scientifique (CNRS-IMP), 66 - Perpignan (France)

2002-04-01

The thermodynamic solar energy is the technic in the whole aiming to transform the solar radiation energy in high temperature heat and then in mechanical energy by a thermodynamic cycle. These technic are most often at an experimental scale. This paper describes and analyzes the research programs developed in the advanced countries, since 1980. (A.L.B.)

Weighted reciprocal of temperature, weighted thermal flux, and their applications in finite-time thermodynamics.

Science.gov (United States)

Sheng, Shiqi; Tu, Z C

2014-01-01

The concepts of weighted reciprocal of temperature and weighted thermal flux are proposed for a heat engine operating between two heat baths and outputting mechanical work. With the aid of these two concepts, the generalized thermodynamic fluxes and forces can be expressed in a consistent way within the framework of irreversible thermodynamics. Then the efficiency at maximum power output for a heat engine, one of key topics in finite-time thermodynamics, is investigated on the basis of a generic model under the tight-coupling condition. The corresponding results have the same forms as those of low-dissipation heat engines [ M. Esposito, R. Kawai, K. Lindenberg and C. Van den Broeck Phys. Rev. Lett. 105 150603 (2010)]. The mappings from two kinds of typical heat engines, such as the low-dissipation heat engine and the Feynman ratchet, into the present generic model are constructed. The universal efficiency at maximum power output up to the quadratic order is found to be valid for a heat engine coupled symmetrically and tightly with two baths. The concepts of weighted reciprocal of temperature and weighted thermal flux are also transplanted to the optimization of refrigerators.

Adsorption isotherms, kinetics, thermodynamics and desorption studies of 2,4,6-trichlorophenol on oil palm empty fruit bunch-based activated carbon

International Nuclear Information System (INIS)

Tan, I.A.W.; Ahmad, A.L.; Hameed, B.H.

2009-01-01

The adsorption characteristics of 2,4,6-trichlorophenol (TCP) on activated carbon prepared from oil palm empty fruit bunch (EFB) were evaluated. The effects of TCP initial concentration, agitation time, solution pH and temperature on TCP adsorption were investigated. TCP adsorption uptake was found to increase with increase in initial concentration, agitation time and solution temperature whereas adsorption of TCP was more favourable at acidic pH. The adsorption equilibrium data were best represented by the Freundlich and Redlich-Peterson isotherms. The adsorption kinetics was found to follow the pseudo-second-order kinetic model. The mechanism of the adsorption process was determined from the intraparticle diffusion model. Boyd plot revealed that the adsorption of TCP on the activated carbon was mainly governed by particle diffusion. Thermodynamic parameters such as standard enthalpy (ΔH o ), standard entropy (ΔS o ), standard free energy (ΔG o ) and activation energy were determined. The regeneration efficiency of the spent activated carbon was high, with TCP desorption of 99.6%.

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 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…

A thermodynamic analysis of non-equilibrium heat conduction in a semi-infinite medium subjected to a step change in temperature

Energy Technology Data Exchange (ETDEWEB)

Hussain, A.K.; Hussain, T.A.; Shahad, Haroun A.K. [Babylon Univ., Dept. of Mechanical Engineering, Babylon (Iraq)

2003-05-01

The problem of non-equilibrium heat conduction in a semi-infinite medium subjected to a step change in temperature is analyzed thermodynamically using the extended irreversible thermodynamic approach. The results show clearly the wave nature of the dimensionless temperature distribution, Stanton number and the dimensionless entropy change profiles. The non-equilibrium profiles approach the equilibrium profiles as the speed of wave propagation is increased. The results also show that the non-equilibrium temperature is higher than the equilibrium temperature but the difference decreases as the wave propagation speed increases. (Author)

Predicting Microstructure Development During HighTemperature Nitriding of Martensitic Stainless SteelsUsing Thermodynamic Modeling

Directory of Open Access Journals (Sweden)

Tschiptschin André Paulo

2002-01-01

Full Text Available Thermodynamic calculations of the Fe-Cr-N System in the region of the Gas Phase Equilibria have been compared with experimental results of maximum nitrogen absorption during nitriding of two Martensitic Stainless Steels (a 6 mm thick sheet of AISI 410S steel and green powder compacts of AISI 434L steel under N2 atmospheres. The calculations have been performed combining the Fe-Cr-N System description contained in the SGTE Solid Solution Database and the gas phase for the N System contained in the SGTE Substances Database. Results show a rather good agreement for total nitrogen absorption in the steel and nitrogen solubility in austenite in the range of temperatures between 1273 K and 1473 K and in the range of pressures between 0.1 and 0.36 MPa. Calculations show that an appropriate choice of heat treatment parameters can lead to optimal nitrogen absorption in the alloy. It was observed in the calculations that an increased pressure stabilizes CrN at expenses of Cr2N - type nitrides.

Volumetric studies and thermodynamics of viscous flow of hydroxamic acids in acetone + water solvent at temperatures 303.15 and 313.15 K

International Nuclear Information System (INIS)

Tiwari, Vaishali; Pande, Rama

2006-01-01

Densities ρ and viscosities η of two hydroxamic acids, N-phenyl-2-chlorobenzo- and N-o-tolyl-4-chlorobenzo-, have been determined as a function of their concentration in aqueous acetone solution at temperatures 303.15 and 313.15 K. Apparent molar volumes, standard-state partial molar volumes and relative viscosities have been calculated. The viscosity data have been analyzed using Jones-Dole equation. The activation thermodynamic parameters of viscous flow have been evaluated using Feakins equation. These were obtained to throw light on the mechanism of viscous flow. Thermodynamic interactions in solutions have been studied in terms of a number of excess functions calculated from the experimental data. The effect of hydroxamic acid concentration and temperature on these parameters has been discussed. The results were interpreted in the light of solute-solvent interactions in aquo-organic media

Current Problems and Possible Solutions in High-Temperature Lead-Free Soldering

Czech Academy of Sciences Publication Activity Database

Kroupa, Aleš; Andersson, D.; Hoo, N.; Pearce, J.; Watson, A.; Dinsdale, A.; Mucklejohn, S.

2012-01-01

Roč. 21, č. 5 (2012), s. 629-637 ISSN 1059-9495 Institutional support: RVO:68081723 Keywords : lead-free soldering, * materials for high-temperature LF * new technologies for HT lead-free soldering Subject RIV: BJ - Thermodynamics Impact factor: 0.915, year: 2012

High-temperature reactor developments in the Netherlands

International Nuclear Information System (INIS)

Schram, R.P.C.; Cordfunke, E.H.P.; Heek, A.I. van

1996-01-01

The high-temperature reactor development in the Netherlands is embedded in the WHITE reactor program, in which several Dutch research institutes and engineering companies participate. The activities within the WHITE program are focused on the development of a small scale HTR for combined heat and power generation. In 1995, design choices for a pebble bed reactor were made at ECN. The first concept HTR will have a closed cycle helium turbine and a power level of 40 MWth. It is intended to make the market introduction of a commercially competitive HTR feasible. As a part of the HTR program at ECN, chemical aspects of HTR fuel and coated particles are studied. Experimental work on the oxidation resistance of coating materials and fission product attack on coating materials as well as thermochemical calculations of the fuel particles are done at ECN. The concept-HTR of ECN is fuelled with UO 2 , but the use of thorium is considered. The composition of the fuel determines the oxygen potential, which plays a key role in chemical safety of the fuel. Thermochemical calculations of the chemical form of cesium inside the HTR fuel particles were performed for a wide oxygen potential range. The chemical form of cesium determines the cesium pressure inside the fuel particle, which in turn determines the release behavior of Cs from defective particles. At normal operating temperatures and low oxygen potentials, the chemical form of cesium is C 60 Cs. It is known that cesium carbon compounds decompose above 650degC in vacuum. The stability of these compounds in the fuel particles at high temperatures(1000-1600degC) is questioned. Decomposition of these compounds may result in high cesium pressures even at normal operating conditions. Experimental work on the thermodynamic properties of cesium compounds at high temperatures is currently performed. (J.P.N.)

Thermodynamic study of selected monoterpenes II

International Nuclear Information System (INIS)

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

2014-01-01

Highlights: • (−)-Borneol, (−)-camphor, (±)-camphene, and (+)-fenchone were studied. • New thermodynamic data were measured and calculated. • Most of thermodynamic data are reported for the first time. - Abstract: A thermodynamic study of selected monoterpenes, (−)-borneol, (−)-camphor, (±)-camphene, and (+)-fenchone is presented in this work. The vapor pressure measurements were performed using the static method over the environmentally important temperature range from (238 to 308) K. Heat capacities of condensed phases were measured by Tian–Calvet calorimetry in the temperature interval from (258 to 355) K. The phase behavior was investigated by differential scanning calorimetry (DSC) from subambient temperatures up to the fusion temperatures. The thermodynamic properties in the ideal-gas state were calculated by combining statistical thermodynamic and density functional theory (DFT) calculations. Calculated ideal-gas heat capacities and experimental data for vapor pressures and condensed phase heat capacities were treated simultaneously to obtain a consistent thermodynamic description

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)

HPLC retention thermodynamics of grape and wine tannins.

Science.gov (United States)

Barak, Jennifer A; Kennedy, James A

2013-05-08

The effect of grape and wine tannin structure on retention thermodynamics under reversed-phase high-performance liquid chromatography conditions on a polystyrene divinylbenzene column was investigated. On the basis of retention response to temperature, an alternative retention factor was developed to approximate the combined temperature response of the complex, unresolvable tannin mixture. This alternative retention factor was based upon relative tannin peak areas separated by an abrupt change in solvent gradient. Using this alternative retention factor, retention thermodynamics were calculated. Van't Hoff relationships of the natural log of the alternative retention factor against temperature followed Kirchoff's relationship. An inverse quadratic equation was fit to the data, and from this the thermodynamic parameters for tannin retention were calculated. All tannin fractions exhibited exothermic, spontaneous interaction, with enthalpy-entropy compensation observed. Normalizing for tannin size, distinct tannin compositional effects on thermodynamic parameters were observed. The results of this study indicate that HPLC can be valuable for measuring the thermodynamics of tannin interaction with a hydrophobic surface and provides a potentially valuable alternative to calorimetry. Furthermore, the information gathered may provide insight into understanding red wine astringency quality.

High-Temperature Phase Equilibria of Duplex Stainless Steels Assessed with a Novel In-Situ Neutron Scattering Approach

Science.gov (United States)

Pettersson, Niklas; Wessman, Sten; Hertzman, Staffan; Studer, Andrew

2017-04-01

Duplex stainless steels are designed to solidify with ferrite as the parent phase, with subsequent austenite formation occurring in the solid state, implying that, thermodynamically, a fully ferritic range should exist at high temperatures. However, computational thermodynamic tools appear currently to overestimate the austenite stability of these systems, and contradictory data exist in the literature. In the present work, the high-temperature phase equilibria of four commercial duplex stainless steel grades, denoted 2304, 2101, 2507, and 3207, with varying alloying levels were assessed by measurements of the austenite-to-ferrite transformation at temperatures approaching 1673 K (1400 °C) using a novel in-situ neutron scattering approach. All grades became fully ferritic at some point during progressive heating. Higher austenite dissolution temperatures were measured for the higher alloyed grades, and for 3207, the temperature range for a single-phase ferritic structure approached zero. The influence of temperatures in the region of austenite dissolution was further evaluated by microstructural characterization using electron backscattered diffraction of isothermally heat-treated and quenched samples. The new experimental data are compared to thermodynamic calculations, and the precision of databases is discussed.

Carbohydrates in thermophile metabolism: calculation of the standard molal thermodynamic properties of aqueous pentoses and hexoses at elevated temperatures and pressures

Science.gov (United States)

Amend, Jan P.; Plyasunov, Andrey V.

2001-11-01

Experimental thermodynamic data for aqueous organic compounds can be combined with the revised Helgeson-Kirkham-Flowers (HKF) equations of state to generate parameters that can be used to estimate standard molal properties as functions of temperature and pressure. In this study, we regressed thermodynamic data for aqueous carbohydrates at temperatures up to 393 K reported in the literature to permit the calculation of the apparent standard molal Gibbs free energies and enthalpies of formation (ΔGo and ΔHo, respectively) and the standard molal entropies (S2o), heat capacities (CP,2o), and volumes (V2o) to 423 K and several hundred MPa of aqueous C5 aldoses (ribose, arabinose, xylose, lyxose) and C5 ketoses (ribulose, xylulose) as well as C6 aldoses (glucose, mannose, galactose) and C6 ketoses (fructose, sorbose). Values of ΔGo for these 11 aqueous carbohydrates are given as a function of temperature at the saturated water vapor pressure (PSAT) and at 50 MPa. Values of ΔGo for aqueous glucose are then combined with those of other aqueous organic and inorganic compounds to calculate values of the standard molal Gibbs free energies of 13 fermentation and respiration reactions (ΔGro) known or likely to be carried out by thermophilic microorganisms. Finally, values of the overall Gibbs free energies of these reactions (ΔGr) are calculated at the temperature, pressure, and chemical composition that obtain in the hydrothermal fluids of Vulcano Island, southern Italy, a site that is widely known for its tremendous diversity of organisms able to live at high temperatures. At likely activities of aqueous glucose, it is shown that thermophiles in the hot springs of Vulcano at 373 K and ∼0.1 MPa can gain between 400 and 3000 kJ per mole of glucose fermented or respired.

Materials corrosion and protection at high temperatures

International Nuclear Information System (INIS)

Balbaud, F.; Desgranges, Clara; Martinelli, Laure; Rouillard, Fabien; Duhamel, Cecile; Marchetti, Loic; Perrin, Stephane; Molins, Regine; Chevalier, S.; Heintz, O.; David, N.; Fiorani, J.M.; Vilasi, M.; Wouters, Y.; Galerie, A.; Mangelinck, D.; Viguier, B.; Monceau, D.; Soustelle, M.; Pijolat, M.; Favergeon, J.; Brancherie, D.; Moulin, G.; Dawi, K.; Wolski, K.; Barnier, V.; Rebillat, F.; Lavigne, O.; Brossard, J.M.; Ropital, F.; Mougin, J.

2011-01-01

This book was made from the lectures given in 2010 at the thematic school on 'materials corrosion and protection at high temperatures'. It gathers the contributions from scientists and engineers coming from various communities and presents a state-of-the-art of the scientific and technological developments concerning the behaviour of materials at high temperature, in aggressive environments and in various domains (aerospace, nuclear, energy valorization, and chemical industries). It supplies pedagogical tools to grasp high temperature corrosion thanks to the understanding of oxidation mechanisms. It proposes some protection solutions for materials and structures. Content: 1 - corrosion costs; macro-economical and metallurgical approach; 2 - basic concepts of thermo-chemistry; 3 - introduction to the Calphad (calculation of phase diagrams) method; 4 - use of the thermodynamic tool: application to pack-cementation; 5 - elements of crystallography and of real solids description; 6 - diffusion in solids; 7 - notions of mechanics inside crystals; 8 - high temperature corrosion: phenomena, models, simulations; 9 - pseudo-stationary regime in heterogeneous kinetics; 10 - nucleation, growth and kinetic models; 11 - test experiments in heterogeneous kinetics; 12 - mechanical aspects of metal/oxide systems; 13 - coupling phenomena in high temperature oxidation; 14 - other corrosion types; 15 - methods of oxidized surfaces analysis at micro- and nano-scales; 16 - use of SIMS in the study of high temperature corrosion of metals and alloys; 17 - oxidation of ceramics and of ceramic matrix composite materials; 18 - protective coatings against corrosion and oxidation; 19 - high temperature corrosion in the 4. generation of nuclear reactor systems; 20 - heat exchangers corrosion in municipal waste energy valorization facilities; 21 - high temperature corrosion in oil refining and petrochemistry; 22 - high temperature corrosion in new energies industry. (J.S.)

A rigidifying salt-bridge favors the activity of thermophilic enzyme at high temperatures at the expense of low-temperature activity.

Science.gov (United States)

Lam, Sonia Y; Yeung, Rachel C Y; Yu, Tsz-Ha; Sze, Kong-Hung; Wong, Kam-Bo

2011-03-01

Thermophilic enzymes are often less active than their mesophilic homologues at low temperatures. One hypothesis to explain this observation is that the extra stabilizing interactions increase the rigidity of thermophilic enzymes and hence reduce their activity. Here we employed a thermophilic acylphosphatase from Pyrococcus horikoshii and its homologous mesophilic acylphosphatase from human as a model to study how local rigidity of an active-site residue affects the enzymatic activity. Acylphosphatases have a unique structural feature that its conserved active-site arginine residue forms a salt-bridge with the C-terminal carboxyl group only in thermophilic acylphosphatases, but not in mesophilic acylphosphatases. We perturbed the local rigidity of this active-site residue by removing the salt-bridge in the thermophilic acylphosphatase and by introducing the salt-bridge in the mesophilic homologue. The mutagenesis design was confirmed by x-ray crystallography. Removing the salt-bridge in the thermophilic enzyme lowered the activation energy that decreased the activation enthalpy and entropy. Conversely, the introduction of the salt-bridge to the mesophilic homologue increased the activation energy and resulted in increases in both activation enthalpy and entropy. Revealed by molecular dynamics simulations, the unrestrained arginine residue can populate more rotamer conformations, and the loss of this conformational freedom upon the formation of transition state justified the observed reduction in activation entropy. Our results support the conclusion that restricting the active-site flexibility entropically favors the enzymatic activity at high temperatures. However, the accompanying enthalpy-entropy compensation leads to a stronger temperature-dependency of the enzymatic activity, which explains the less active nature of the thermophilic enzymes at low temperatures.

A rigidifying salt-bridge favors the activity of thermophilic enzyme at high temperatures at the expense of low-temperature activity.

Directory of Open Access Journals (Sweden)

Sonia Y Lam

2011-03-01

Full Text Available Thermophilic enzymes are often less active than their mesophilic homologues at low temperatures. One hypothesis to explain this observation is that the extra stabilizing interactions increase the rigidity of thermophilic enzymes and hence reduce their activity. Here we employed a thermophilic acylphosphatase from Pyrococcus horikoshii and its homologous mesophilic acylphosphatase from human as a model to study how local rigidity of an active-site residue affects the enzymatic activity.Acylphosphatases have a unique structural feature that its conserved active-site arginine residue forms a salt-bridge with the C-terminal carboxyl group only in thermophilic acylphosphatases, but not in mesophilic acylphosphatases. We perturbed the local rigidity of this active-site residue by removing the salt-bridge in the thermophilic acylphosphatase and by introducing the salt-bridge in the mesophilic homologue. The mutagenesis design was confirmed by x-ray crystallography. Removing the salt-bridge in the thermophilic enzyme lowered the activation energy that decreased the activation enthalpy and entropy. Conversely, the introduction of the salt-bridge to the mesophilic homologue increased the activation energy and resulted in increases in both activation enthalpy and entropy. Revealed by molecular dynamics simulations, the unrestrained arginine residue can populate more rotamer conformations, and the loss of this conformational freedom upon the formation of transition state justified the observed reduction in activation entropy.Our results support the conclusion that restricting the active-site flexibility entropically favors the enzymatic activity at high temperatures. However, the accompanying enthalpy-entropy compensation leads to a stronger temperature-dependency of the enzymatic activity, which explains the less active nature of the thermophilic enzymes at low temperatures.

Elimination of carbon vacancies in 4H-SiC employing thermodynamic equilibrium conditions at moderate temperatures

Energy Technology Data Exchange (ETDEWEB)

Ayedh, H. M.; Svensson, B. G. [University of Oslo, Department of Physics/Center for Materials Science and Nanotechnology, P.O. Box 1048 Blindern, N-0316 Oslo (Norway); Nipoti, R. [Consiglio Nazionale delle Ricerche, Istituto di Microelettronica e Microsistemi, Sezione di Bologna (CNR-IMM of Bologna), I-40129 Bologna (Italy); Hallén, A. [Royal Institute of Technology, School of Information and Communication Technology (ICT), SE-164 40 Kista-Stockholm (Sweden)

2015-12-21

The carbon vacancy (V{sub C}) is a major point defect in high-purity 4H-SiC epitaxial layers limiting the minority charge carrier lifetime. In layers grown by chemical vapor deposition techniques, the V{sub C} concentration is typically in the range of 10{sup 12 }cm{sup −3}, and after device processing at temperatures approaching 2000 °C, it can be enhanced by several orders of magnitude. In the present study, both as-grown layers and a high-temperature processed one have been annealed at 1500 °C and the V{sub C} concentration is demonstrated to be strongly reduced, exhibiting a value of only a few times 10{sup 11 }cm{sup −3} as determined by deep-level transient spectroscopy measurements. The value is reached already after annealing times on the order of 1 h and is evidenced to reflect thermodynamic equilibrium under C-rich ambient conditions. The physical processes controlling the kinetics for establishment of the V{sub C} equilibrium are estimated to have an activation energy below ∼3 eV and both in-diffusion of carbon interstitials and out-diffusion of V{sub C}'s are discussed as candidates. This concept of V{sub C} elimination is flexible and readily integrated in a materials and device processing sequence.

Peaceful nuclear explosions and thermodynamics

International Nuclear Information System (INIS)

Prieto, F.E.

1975-01-01

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

High-quality Thermodynamic Data on the Stability Changes of Proteins Upon Single-site Mutations

Energy Technology Data Exchange (ETDEWEB)

Pucci, Fabrizio, E-mail: fapucci@ulb.ac.be; Bourgeas, Raphaël, E-mail: rbourgeas@ulb.ac.be; Rooman, Marianne, E-mail: mrooman@ulb.ac.be [Department of BioModeling, BioInformatics and BioProcesses, Université Libre de Bruxelles, CP 165/61, Roosevelt Avenue 50, 1050 Brussels, Belgium and Interuniversity Institute of Bioinformatics in Brussels, CP 263, Triumph Bld, 1050 Brussels (Belgium)

2016-06-15

We have set up and manually curated a dataset containing experimental information on the impact of amino acid substitutions in a protein on its thermal stability. It consists of a repository of experimentally measured melting temperatures (T{sub m}) and their changes upon point mutations (ΔT{sub m}) for proteins having a well-resolved x-ray structure. This high-quality dataset is designed for being used for the training or benchmarking of in silico thermal stability prediction methods. It also reports other experimentally measured thermodynamic quantities when available, i.e., the folding enthalpy (ΔH) and heat capacity (ΔC{sub P}) of the wild type proteins and their changes upon mutations (ΔΔH and ΔΔC{sub P}), as well as the change in folding free energy (ΔΔG) at a reference temperature. These data are analyzed in view of improving our insights into the correlation between thermal and thermodynamic stabilities, the asymmetry between the number of stabilizing and destabilizing mutations, and the difference in stabilization potential of thermostable versus mesostable proteins.

The Born-Mayer-Huggins potential in high temperature superconductors

Science.gov (United States)

Singh, Hempal; Singh, Anu; Indu, B. D.

2016-07-01

The Born-Mayer-Huggins potential which has been found the best suitable potential to study the YBa2Cu3O7-δ type high temperature superconductors is revisited in a new framework. A deeper insight in it reveals that the Born-Mayer parameters for different interactions in high temperature superconductor are not simple quantities but several thermodynamic and spatial functions enter the problem. Based on the new theory, the expressions for pressure, bulk modulus and Born-Mayer parameters have been derived and it is established that these quantities depend upon Gruneisen parameter which is the measure of the strength of anharmonic effects in high temperature superconductors. This theory has been applied to a specific model YBa2Cu3O7-δ crystal for the purpose of numerical estimates to justify the new results.

Thermodynamic Database for Zirconium Alloys

International Nuclear Information System (INIS)

Jerlerud Perez, Rosa

2003-05-01

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

Phase transitions and steady-state microstructures in a two-temperature lattice-gas model with mobile active impurities

DEFF Research Database (Denmark)

Henriksen, Jonas Rosager; Sabra, Mads Christian; Mouritsen, Ole G.

2000-01-01

The nonequilibrium, steady-state phase transitions and the structure of the different phases of a two-dimensional system with two thermodynamic temperatures are studied via a simple lattice-gas model with mobile active impurities ("hot/cold spots'') whose activity is controlled by an external drive...... on the temperatures, microstructured phases of both lamellar and droplet symmetry arise, described by a length scale that is determined by the characteristic temperature controlling the diffusive motion of the active impurities....

Thermodynamic interactions of water-soluble homopolymers and double-hydrophilic diblock copolymer

International Nuclear Information System (INIS)

Yazici, D. Topaloglu; Askin, A.; Buetuen, V.

2008-01-01

Thermodynamic interaction parameters of water-soluble poly[2-(dimethylamino)ethyl methacrylate] (DMA) and poly[2-(N-morpholino)ethyl methacrylate] (MEMA) homopolymers and their diblock copolymer (DMA-MEMA) were investigated at the temperatures above their glass-transition temperatures (T g ) by inverse gas chromatography (IGC) method. Sorption thermodynamic parameters of some aliphatic, alicyclic and aromatic hydrocarbons, weight fraction activity coefficients, Flory-Huggins interaction parameters, and solubility parameters for hydrocarbons and polymers were calculated. It was observed that sorption thermodynamic parameters on (co)polymers depend on the molecular structures of hydrocarbons. Evaluating both the calculated values of the weight fraction activity coefficients and Flory-Huggins interaction parameters, the solving ability of the hydrocarbons for DMA, MEMA homopolymers, and DMA-MEMA diblock copolymer decreased in the following sequence: Aromatic > alicyclic > aliphatic hydrocarbons

Brain activity and cognition: a connection from thermodynamics and information theory.

Science.gov (United States)

Collell, Guillem; Fauquet, Jordi

2015-01-01

The connection between brain and mind is an important scientific and philosophical question that we are still far from completely understanding. A crucial point to our work is noticing that thermodynamics provides a convenient framework to model brain activity, whereas cognition can be modeled in information-theoretical terms. In fact, several models have been proposed so far from both approaches. A second critical remark is the existence of deep theoretical connections between thermodynamics and information theory. In fact, some well-known authors claim that the laws of thermodynamics are nothing but principles in information theory. Unlike in physics or chemistry, a formalization of the relationship between information and energy is currently lacking in neuroscience. In this paper we propose a framework to connect physical brain and cognitive models by means of the theoretical connections between information theory and thermodynamics. Ultimately, this article aims at providing further insight on the formal relationship between cognition and neural activity.

Brain activity and cognition: a connection from thermodynamics and information theory

Science.gov (United States)

Collell, Guillem; Fauquet, Jordi

2015-01-01

The connection between brain and mind is an important scientific and philosophical question that we are still far from completely understanding. A crucial point to our work is noticing that thermodynamics provides a convenient framework to model brain activity, whereas cognition can be modeled in information-theoretical terms. In fact, several models have been proposed so far from both approaches. A second critical remark is the existence of deep theoretical connections between thermodynamics and information theory. In fact, some well-known authors claim that the laws of thermodynamics are nothing but principles in information theory. Unlike in physics or chemistry, a formalization of the relationship between information and energy is currently lacking in neuroscience. In this paper we propose a framework to connect physical brain and cognitive models by means of the theoretical connections between information theory and thermodynamics. Ultimately, this article aims at providing further insight on the formal relationship between cognition and neural activity. PMID:26136709

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

FY16 ASME High Temperature Code Activities

Energy Technology Data Exchange (ETDEWEB)

Swindeman, M. J. [Chromtech Inc., Oak Ridge, TN (United States); Jetter, R. I. [R. I Jetter Consulting, Pebble Beach, CA (United States); Sham, T. -L. [Argonne National Lab. (ANL), Argonne, IL (United States)

2016-09-01

One of the objectives of the ASME high temperature Code activities is to develop and validate both improvements and the basic features of Section III, Division 5, Subsection HB, Subpart B (HBB). The overall scope of this task is to develop a computer program to be used to assess whether or not a specific component under specified loading conditions will satisfy the elevated temperature design requirements for Class A components in Section III, Division 5, Subsection HB, Subpart B (HBB). There are many features and alternative paths of varying complexity in HBB. The initial focus of this task is a basic path through the various options for a single reference material, 316H stainless steel. However, the program will be structured for eventual incorporation all the features and permitted materials of HBB. Since this task has recently been initiated, this report focuses on the description of the initial path forward and an overall description of the approach to computer program development.

Calculation of the Aqueous Thermodynamic Properties of Citric Acid Cycle Intermediates and Precursors and the Estimation of High Temperature and Pressure Equation of State Parameters

Directory of Open Access Journals (Sweden)

Mitchell Schulte

2009-06-01

Full Text Available The citric acid cycle (CAC is the central pathway of energy transfer for many organisms, and understanding the origin of this pathway may provide insight into the origins of metabolism. In order to assess the thermodynamics of this key pathway for microorganisms that inhabit a wide variety of environments, especially those found in high temperature environments, we have calculated the properties and parameters for the revised Helgeson-Kirkham-Flowers equation of state for the major components of the CAC. While a significant amount of data is not available for many of the constituents of this fundamental pathway, methods exist that allow estimation of these missing data.

A combined thermodynamic cycle used for waste heat recovery of internal combustion engine

International Nuclear Information System (INIS)

He, Maogang; Zhang, Xinxin; Zeng, Ke; Gao, Ke

2011-01-01

In this paper, we present a steady-state experiment, energy balance and exergy analysis of exhaust gas in order to improve the recovery of the waste heat of an internal combustion engine (ICE). Considering the different characteristics of the waste heat of exhaust gas, cooling water, and lubricant, a combined thermodynamic cycle for waste heat recovery of ICE is proposed. This combined thermodynamic cycle consists of two cycles: the organic Rankine cycle (ORC), for recovering the waste heat of lubricant and high-temperature exhaust gas, and the Kalina cycle, for recovering the waste heat of low-temperature cooling water. Based on Peng–Robinson (PR) equation of state (EOS), the thermodynamic parameters in the high-temperature ORC were calculated and determined via an in-house computer program. Suitable working fluids used in high-temperature ORC are proposed and the performance of this combined thermodynamic cycle is analyzed. Compared with the traditional cycle configuration, more waste heat can be recovered by the combined cycle introduced in this paper. -- Highlights: ► We study the energy balance of fuel in internal combustion engine. ► Heat recovery effect of exhaust gas is good when ICE is at a high-load condition. ► We propose a new combined thermodynamic cycle for waste heat of ICE. ► The combined cycle has a higher recovery efficiency than previous configurations.

Study on the surface sulfidization behavior of smithsonite at high temperature

Science.gov (United States)

Lv, Jin-fang; Tong, Xiong; Zheng, Yong-xing; Xie, Xian; Wang, Cong-bing

2018-04-01

Surface sulfidization behavior of smithsonite at high temperature was investigated by X-ray powder diffractometer (XRD) along with thermodynamic calculation, X-ray photoelectron spectroscopy (XPS) and electron probe microanalysis (EPMA). The XRD and thermodynamic analyses indicated that the smithsonite was decomposed into zincite at high temperatures. After introducing a small amount of pyrite, artificial sulfides were formed at surface of the obtained zincite. The XPS analyses revealed that the sulfide species including zinc sulfide and zinc disulfide were generated at the zincite surface. The EPMA analyses demonstrated that the film of sulfides was unevenly distributed at the zincite surface. The average concentration of elemental sulfur at the sample surface increased with increasing of pyrite dosage. A suitable mole ratio of FeS2 to ZnCO3 for the surface thermal modification was determined to be about 0.3. These findings can provide theoretical support for improving the process during which the zinc recovery from refractory zinc oxide ores is achieved by xanthate flotation.

Thermodynamic Derivation of the Activation Energy for Ice Nucleation

Science.gov (United States)

Barahona, D.

2015-01-01

Cirrus clouds play a key role in the radiative and hydrological balance of the upper troposphere. Their correct representation in atmospheric models requires an understanding of the microscopic processes leading to ice nucleation. A key parameter in the theoretical description of ice nucleation is the activation energy, which controls the flux of water molecules from the bulk of the liquid to the solid during the early stages of ice formation. In most studies it is estimated by direct association with the bulk properties of water, typically viscosity and self-diffusivity. As the environment in the ice-liquid interface may differ from that of the bulk, this approach may introduce bias in calculated nucleation rates. In this work a theoretical model is proposed to describe the transfer of water molecules across the ice-liquid interface. Within this framework the activation energy naturally emerges from the combination of the energy required to break hydrogen bonds in the liquid, i.e., the bulk diffusion process, and the work dissipated from the molecular rearrangement of water molecules within the ice-liquid interface. The new expression is introduced into a generalized form of classical nucleation theory. Even though no nucleation rate measurements are used to fit any of the parameters of the theory the predicted nucleation rate is in good agreement with experimental results, even at temperature as low as 190 K, where it tends to be underestimated by most models. It is shown that the activation energy has a strong dependency on temperature and a weak dependency on water activity. Such dependencies are masked by thermodynamic effects at temperatures typical of homogeneous freezing of cloud droplets; however, they may affect the formation of ice in haze aerosol particles. The new model provides an independent estimation of the activation energy and the homogeneous ice nucleation rate, and it may help to improve the interpretation of experimental results and the

High-temperature grain size stabilization of nanocrystalline Fe–Cr alloys with Hf additions

Energy Technology Data Exchange (ETDEWEB)

Li, Lulu, E-mail: lli18@ncsu.edu; Saber, Mostafa; Xu, Weizong; Zhu, Yuntian; Koch, Carl C.; Scattergood, Ronald O.

2014-09-08

The influence of 1–4 at% Hf additions on the thermal stability of mechanically alloyed nanocrystalline Fe–14Cr alloys was studied in this work. XRD-calculated grain size and microhardness results were reported versus isochronal annealing treatments up to 1100 °C. Microstructural evolution was investigated using channeling contrast FIB imaging and TEM. Grain size of samples with 4 at% Hf was found to be maintained in the nanoscale range at temperatures up to 1000 °C. Zener pinning was considered as a major source of high temperature grain size stabilization. By comparing the Orowan strengthening contribution to the total hardness, the deviation of grain size predictions from the actual grain size in Fe–14Cr–4Hf suggests the presence of thermodynamic stabilization by the solute segregation to grain boundaries (GBs). A predictive thermodynamic model indicates that the thermodynamic stabilization can be expected.

High School Forum: Brief Introduction to the Three Laws of Thermodynamics

Science.gov (United States)

Herron, J. Dudley

1975-01-01

Because thermodynamics is usually presented in a highly mathematical context, many students fail to comprehend even its intuitive aspects. Provides simple explanations, without complicated mathematics, for the three thermodynamics laws. (MLH)

On thermodynamics of methane+carbonaceous materials adsorption

KAUST Repository

Rahman, Kazi Afzalur

2012-01-01

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

Geothermic analysis of high temperature hydrothermal activities area in Western plateau of Sichuan province, China

Science.gov (United States)

Zhang, J.

2016-12-01

There is a high temperature hydrothermal activity area in the western plateau of Sichuan. More than 200 hot springs points have been found in the region, including 11 hot spring water temperature above local boiling point. Most of these distribute along Jinshajjiang fracture, Dege-Xiangcheng fracture, Ganzi-Litang fracture as well as Xianshuihe fracture, and form three high-temperature hydrothermal activity strips in the NW-SE direction. Using gravity, magnetic, seismic and helium isotope data, this paper analyzed the crust-mantle heat flow structure, crustal heat source distribution and water heating system. The results show that the geothermal activity mainly controlled by the "hot" crust. The ratio of crustal heat flow and surface heat flow is higher than 60%. In the high temperature hydrothermal activities area, there is lower S wave velocity zone with VsGeothermal water mainly reserve in the Triassic strata of the containing water good carbonate rocks, and in the intrusive granite which is along the fault zone. The thermal energy of Surface heat thermal activities mainly comes from the high-temperature hot source which is located in the middle and lower crust. Being in the deep crustal fracture, the groundwater infiltrated to the deep crust and absorbed heat, then, quickly got back to the surface and formed high hot springs.

Towards the unified non-classical physics: account for quantum fluctuations in equilibrium thermodynamics via the effective temperature

Directory of Open Access Journals (Sweden)

Yu.G.Rudoy

2005-01-01

Full Text Available The concept of effective temperature (ET T*(T0, T is used in order to approximately "quantize" the thermodynamic functions of the dynamical object which is in the thermal equilibrium with thermal bath being at constant temperature T (T0=E0/kB, where E0 is the ground-state energy, kB - Boltzmann constant, is the characteristic ``quantum'' temperature of the system itself. On these grounds the extensive comparative investigation is carried out for the ``standard model'' of statistical mechanics - the one-dimensional harmonic oscillator (HO. Three well-known approaches are considered and their thermodynamic consequences thoroughly studied. These are: the exact quantum, or non-classical Planck-Einstein approach, intermediate, or semiclassical Bloch-Wigner approach and, finally, the pure classical, or Maxwell-Boltzmann approach.

An optics-based variable-temperature assay system for characterizing thermodynamics of biomolecular reactions on solid support

Energy Technology Data Exchange (ETDEWEB)

Fei, Yiyan; Landry, James P.; Zhu, X. D., E-mail: xdzhu@physics.ucdavis.edu [Department of Physics, University of California, One Shields Avenue, Davis, California 95616 (United States); Li, Yanhong; Yu, Hai; Lau, Kam; Huang, Shengshu; Chokhawala, Harshal A.; Chen, Xi [Department of Chemistry, University of California, One Shields Avenue, Davis, California 95616 (United States)

2013-11-15

A biological state is equilibrium of multiple concurrent biomolecular reactions. The relative importance of these reactions depends on physiological temperature typically between 10 °C and 50 °C. Experimentally the temperature dependence of binding reaction constants reveals thermodynamics and thus details of these biomolecular processes. We developed a variable-temperature opto-fluidic system for real-time measurement of multiple (400–10 000) biomolecular binding reactions on solid supports from 10 °C to 60 °C within ±0.1 °C. We illustrate the performance of this system with investigation of binding reactions of plant lectins (carbohydrate-binding proteins) with 24 synthetic glycans (i.e., carbohydrates). We found that the lectin-glycan reactions in general can be enthalpy-driven, entropy-driven, or both, and water molecules play critical roles in the thermodynamics of these reactions.

Thermodynamic properties and transport coefficients of a two-temperature polytetrafluoroethylene vapor plasma for ablation-controlled discharge applications

International Nuclear Information System (INIS)

Wang, Haiyan; Qi, Haiyang; Wang, Weizong; Yan, Joseph D; Geng, Jinyue; Wu, Yaowu

2017-01-01

Ablation-controlled plasmas have been used in a range of technical applications where local thermodynamic equilibrium (LTE) is often violated near the wall due to the strong cooling effect caused by the ablation of wall materials. The thermodynamic and transport properties of ablated polytetrafluoroethylene (PTFE) vapor, which determine the flowing plasma behavior in such applications, are calculated based on a two-temperature model at atmospheric pressure. To our knowledge, no data for PTFE have been reported in the literature. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and the Guldberg–Waage equation according to van de Sanden et al ’s derivation. The transport coefficients, including viscosity, thermal conductivity and electrical conductivity, are calculated with the most recent collision interaction potentials using Devoto’s electron and heavy-particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of the Chapman–Enskog method. Results are computed for different degrees of thermal non-equilibrium, i.e. the ratio of electron to heavy-particle temperatures, from 1 to 10, with electron temperature ranging from 300 to 40 000 K. Plasma transport properties in the LTE state obtained from the present work are compared with existing published results and the causes for the discrepancy analyzed. The two-temperature plasma properties calculated in the present work enable the modeling of wall ablation-controlled plasma processes. (paper)

Thermodynamic properties and transport coefficients of a two-temperature polytetrafluoroethylene vapor plasma for ablation-controlled discharge applications

Science.gov (United States)

Wang, Haiyan; Wang, Weizong; Yan, Joseph D.; Qi, Haiyang; Geng, Jinyue; Wu, Yaowu

2017-10-01

Ablation-controlled plasmas have been used in a range of technical applications where local thermodynamic equilibrium (LTE) is often violated near the wall due to the strong cooling effect caused by the ablation of wall materials. The thermodynamic and transport properties of ablated polytetrafluoroethylene (PTFE) vapor, which determine the flowing plasma behavior in such applications, are calculated based on a two-temperature model at atmospheric pressure. To our knowledge, no data for PTFE have been reported in the literature. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and the Guldberg-Waage equation according to van de Sanden et al’s derivation. The transport coefficients, including viscosity, thermal conductivity and electrical conductivity, are calculated with the most recent collision interaction potentials using Devoto’s electron and heavy-particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of the Chapman-Enskog method. Results are computed for different degrees of thermal non-equilibrium, i.e. the ratio of electron to heavy-particle temperatures, from 1 to 10, with electron temperature ranging from 300 to 40 000 K. Plasma transport properties in the LTE state obtained from the present work are compared with existing published results and the causes for the discrepancy analyzed. The two-temperature plasma properties calculated in the present work enable the modeling of wall ablation-controlled plasma processes.

Thermodynamic modelling of fast dopant diffusion in Si

Science.gov (United States)

Saltas, V.; Chroneos, A.; Vallianatos, F.

2018-04-01

In the present study, nickel and copper fast diffusion in silicon is investigated in the framework of the cBΩ thermodynamic model, which connects point defect parameters with the bulk elastic and expansion properties. All the calculated point defect thermodynamic properties (activation Gibbs free energy, activation enthalpy, activation entropy, and activation volume) exhibit temperature dependence due to the non-linear anharmonic behavior of the isothermal bulk modulus of Si. Calculated activation enthalpies (0.15-0.16 eV for Ni and 0.17-0.19 eV for Cu) are in agreement with the reported experimental results. Small values of calculated activation volumes for both dopants (˜4% of the mean atomic volume) are consistent with the interstitial diffusion of Ni and Cu in Si.

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.

Thermodynamics and activity coefficients at infinite dilution for organic solutes and water in the ionic liquid 1-butyl-1-methylmorpholinium tricyanomethanide

International Nuclear Information System (INIS)

Domańska, Urszula; Lukoshko, Elena Vadimovna

2014-01-01

Highlights: • Measurements of activity coefficients at infinite dilution using GLC. • Sixty one organic solvents in the ionic liquid 1-butyl-1-methylmorpholinium tricyanomethanide. • High selectivity for heptane/thiophene, or pyridine, or 1-nitropropane. • The excess thermodynamic functions and the gas–liquid partition coefficients were presented. • Possible entrainer for the extraction of sulphur and nitrogen-compounds from alkanes. -- Abstract: The activity coefficients at infinite dilution, γ 13 ∞ , for 61 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, water, thiophene, ethers, ketones, esters, aldehyde, acetonitrile, pyridine and 1-nitropropane in the ionic liquid (IL) 1-butyl-1-methylmorpholinium tricyanomethanide, [BMMOR][TCM] were determined by gas–liquid chromatography at six temperatures within the range of (318.15 to 368.15) K. The thermodynamic functions at infinite dilution as partial molar excess Gibbs free energy ΔG 1 E,∞ , enthalpy ΔH 1 E,∞ , and entropy term T ref ΔS 1 E,∞ were calculated from the experimental γ 13 ∞ values obtained over the temperature range. The density of [BMMOR][TCM] was measured over the temperature range (288.15 to 368.15) K. The gas–liquid partition coefficient K L was calculated for all solutes. The values of selectivity and capacity for a few separation problems such as hexane/benzene, cyclohexane/benzene, heptane/thiophene at T = 328.15 K were calculated from γ 13 ∞ and compared to literature values for similar ionic liquids, viz. N-methyl-2-pyrrolidinone (NMP), and sulfolane. In comparison with the previously measured values for [BMPYR][TCM], the morpholinium IL presents high selectivity for the separation of aromatic hydrocarbons from aliphatic hydrocarbons, and especially thiophene, or piridine from heptane with a slightly lower capacity. New data show that [BMMOR][TCM] IL may be proposed as an alternative solvent for the separation of

Effect of restricted motion in high temperature on enzymatic activity of the pancreas

Science.gov (United States)

Abdusattarov, A.; Smirnova, G. I.

1980-01-01

Effects of 30 day hypodynamia coupled with high temperature (35-36 C) on enzymatic activity of the pancreas of male adult rats were studied. The test animals were divided into four groups. Group one served as controls (freedom of movement and a temperature of 25-26 C, considered optimal). The remaining animals were divided into three additional groups: Group two freedom of movement but high temperature (35-36 C); group three hypodynamia but an optimal temperature; group four hypodynamia and 35-36 C. Considerable change in the enzymatic activity in the pancreas of the four groups is observed in three experimental groups (two, three, and four) as compared to the control (group one). The results indicate that adaption of the organism to the thermal factor and restricted movement is accompanied by a change in the enzymatic spectrum of the pancreas. With the combined effect of these two stresses under conditions of the adaption of the organism especially sharp shifts occur in the enzymatic activity.

Ab-initio study of thermodynamic properties of boron nanowire at atomic scale

Science.gov (United States)

Bhuyan, Prabal D.; Gupta, Sanjeev K.; Sonvane, Y.; Gajjar, P. N.

2018-04-01

In the present work, we have optimized ribbon like zigzag structure of boron (B) nanowire (NW) and investigated vibrational and thermodynamic properties using quasi-harmonic approximations (QHA). All positive phonon in the phonon dispersive curve have confirmed dynamical stability of ribbon B-NW. The thermodynamic properties, like Debye temperature, internal energy and specific heat, are calculated as a function of temperature. The variation of specific heat is proportional to T3 Debye law at lower temperature for B-NW, while it becomes constant above room temperature at 1200K; obeys Dulong-Petit's law. The high Debye temperature of 1120K is observed at ambient temperature, which can be attributed to high thermal conductivity. Our study shows that B-NW with high thermal conductivity could be the next generation electron connector for nanoscale electronic devices.

Thermally activated flux creep in strongly layered high-temperature superconductors

International Nuclear Information System (INIS)

Chakravarty, S.; Ivlev, B.I.; Ovchinnikov, Y.N.

1990-01-01

Thermal activation energies for single vortices and vortex bundles in the presence of a magnetic field parallel to the layers are calculated. The pinning considered is intrinsic and is due to the strongly layered structure of high-temperature superconductors. The magnetic field and the current dependence of the activation energy are studied in detail. The calculation of the activation energy is used to determine the current-voltage characteristic. It may be possible to observe the effects discussed in this paper in a pure enough sample

Yang—Yang thermodynamics of one-dimensional Bose gases with anisotropic transversal confinement

International Nuclear Information System (INIS)

Hao Ya-Jiang; Yin Xiang-Guo

2011-01-01

By combining the thermodynamic Bethe ansatz and local density approximation, we investigate the Yang—Yang thermodynamics of interacting one-dimensional Bose gases with anisotropic transversal confinement. It is shown that with the increase of anisotropic parameter at low temperature, the Bose atoms are distributed over a wider region, while at high temperature the density distribution is not affected obviously. Both the temperature and transversal confinement can strengthen the local pressure of the Bose gases. (general)

Thermodynamics of U(VI) complexation by succinate at variable temperatures

Energy Technology Data Exchange (ETDEWEB)

Rawat, Neetika [Radiochemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Tomar, B.S., E-mail: bstomar@barc.gov.in [Radiochemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Manchanda, V.K. [Radiochemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India)

2011-07-15

Research highlights: > lg {beta} and {Delta}H{sub C} for U(VI)-succinate determined at variable temperatures. > Increase in lg {beta} with temperature well explained by Born equation. > {Delta}S{sub C} plays the dominant role in variation of {Delta}G{sub C} with temperature. > {Delta}H{sub C} for U(VI)-succinate increases linearly with temperature. > {Delta}C{sub P} of U(VI)-succinate is higher than that of oxalate and malonate complexes. - Abstract: Complexation of U(VI) by succinate has been studied at various temperatures in the range of (298 to 338) K by potentiometry and isothermal titration calorimetry at constant ionic strength (1.0 M). The potentiometric titrations revealed the formation of 1:1 uranyl succinate complex in the pH range of 1.5 to 4.5. The stability constant of uranyl succinate complex was found to increase with temperature. Similar trend was observed in the case of enthalpy of complex formation. However, the increase in entropy with temperature over-compensated the increase in enthalpy, thereby favouring the complexation reaction at higher temperatures. The linear increase of enthalpy of complexation with temperature indicates constancy of the change in heat capacity during complexation. The temperature dependence of stability constant data was well explained with the help of Born equation for electrostatic interaction between the metal ion and the ligand. The data have been compared with those for uranyl complexes with malonate and oxalate to study the effect of ligand size and hydrophobicity on the temperature dependence of thermodynamic quantities.

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

Low temperature thermodynamic investigation of the phase diagram of Sr3Ru2O7

Science.gov (United States)

Sun, D.; Rost, A. W.; Perry, R. S.; Mackenzie, A. P.; Brando, M.

2018-03-01

We studied the phase diagram of Sr3Ru2O7 by means of heat capacity and magnetocaloric effect measurements at temperatures as low as 0.06 K and fields up to 12 T. We confirm the presence of a new quantum critical point at 7.5 T which is characterized by a strong non-Fermi-liquid behavior of the electronic specific heat coefficient Δ C /T ˜-logT over more than a decade in temperature, placing strong constraints on theories of its criticality. In particular logarithmic corrections are found when the dimension d is equal to the dynamic critical exponent z , in contrast to the conclusion of a two-dimensional metamagnetic quantum critical end point, recently proposed. Moreover, we achieved a clear determination of the new second thermodynamic phase adjoining the first one at lower temperatures. Its thermodynamic features differ significantly from those of the dominant phase and characteristics expected of classical equilibrium phase transitions are not observed, indicating fundamental differences in the phase formation.

First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

International Nuclear Information System (INIS)

Zhang Xiao-Lin; Wu Yuan-Yuan; Shao Xiao-Hong; Lu Yong; Zhang Ping

2016-01-01

The high pressure behaviors of Th 4 H 15 and ThH 2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy–volume relations, the bct phase of ThH 2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH 2 and bcc Th 4 H 15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH 2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th 4 H 15 and bct ThH 2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH 2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th 4 H 15 and ThH 2 . (paper)

Development and optimization of a high temperature coupling system thermoanalyzer/mass spectrometer

International Nuclear Information System (INIS)

Jagdfeld, H.J.

1983-11-01

The development of a high temperature coupling system was accomplished to carry out thermodynamic investigations during glass melting to solidify highly radioactive fission products into glass at a temperature up to 1200 0 C. The actual problem consisted of the fact that the gas species evaporating from the melter have to pass without condensation or without change of their composition a multistage pressure reducing system to enter the analysator unit of the mass spectrometer in the high vacuum. With the systems, offered at present, this is only possible up to approximately 450 0 C. The development of a new high temperature coupling included investigations of the gas dynamics, raw materials and thermic behaviour. (orig./EF) [de

Thermo-Economic Assessment of Advanced,High-Temperature CANDU Reactors

International Nuclear Information System (INIS)

Spinks, Norman J.; Pontikakis, Nikos; Duffey, Romney B.

2002-01-01

Research underway on the advanced CANDU examines new, innovative, reactor concepts with the aim of significant cost reduction and resource sustainability through improved thermodynamic efficiency and plant simplification. The so-called CANDU-X concept retains the key elements of the current CANDU designs, including heavy-water moderator that provides a passive heat sink and horizontal pressure tubes. Improvement in thermodynamic efficiency is sought via substantial increases in both pressure and temperature of the reactor coolant. Following on from the new Next Generation (NG) CANDU, which is ready for markets in 2005 and beyond, the reactor coolant is chosen to be light water but at supercritical operating conditions. Two different temperature regimes are being studied, Mark 1 and Mark 2, based respectively on continued use of zirconium or on stainless-steel-based fuel cladding. Three distinct cycle options have been proposed for Mark 1: the High-Pressure Steam Generator (HPSG) cycle, the Dual cycle, and the Direct cycle. For Mark 2, the focus is on simplification via a Direct cycle. This paper presents comparative thermo-economic assessments of the CANDU-X cycle options, with the ultimate goal of ascertaining which particular cycle option is the best overall in terms of thermodynamics and economics. A similar assessment was already performed for the NG CANDU. The economic analyses entail obtaining cost estimates of major plant components, such as heat exchangers, turbines and pumps. (authors)

Solubility of corrosion products in high temperature water

International Nuclear Information System (INIS)

Srinivasan, M.P.; Narasimhan, S.V.

1995-01-01

A short review of solubility of corrosion products at high temperature in either neutral or alkaline water as encountered in BWR, PHWR and PWR primary coolant reactor circuits is presented in this report. Based on the available literature, various experimental techniques involved in the study of the solubility, theory for fitting the solubility data to the thermodynamic model and discussion of the published results with a scope for future work have been brought out. (author). 17 refs., 7 figs

Low-temperature heat capacity and thermodynamic functions of vitamin B{sub 12}

Energy Technology Data Exchange (ETDEWEB)

Knyazev, A.V., E-mail: knyazevav@gmail.com; Smirnova, N.N.; Plesovskikh, A.S.; Shushunov, A.N.; Knyazeva, S.S.

2014-04-01

Graphical abstract: - Highlights: • Temperature dependence of heat capacity of vitamin B{sub 12} has been measured by precision adiabatic vacuum calorimetry. • The thermodynamic functions of the vitamin B{sub 12} have been determined for the range from T → 0 to 343 K. • The character of heterodynamics of structure was detected. • The thermal stability of cyanocobalamin was studied by differential scanning calorimetry. - Abstract: In the present work temperature dependence of heat capacity of vitamin B{sub 12} (cyanocobalamin) has been measured for the first time in the range from 6 to 343 K by precision adiabatic vacuum calorimetry. Based on the experimental data, the thermodynamic functions of the vitamin B{sub 12}, namely, the heat capacity, enthalpy H°(T) − H°(0), entropy S°(T) − S°(0) and Gibbs function G°(T) − H°(0) have been determined for the range from T → 0 to 343 K. The value of the fractal dimension D in the function of multifractal generalization of Debye's theory of the heat capacity of solids was estimated and the character of heterodynamics of structure was detected. The thermal stability of cyanocobalamin was also studied by differential scanning calorimetry.

Tables of thermodynamic functions of a substance at a high concentration of energy

International Nuclear Information System (INIS)

Kalitkin, N.N.; Kuz'mina, L.V.

Detailed tables of the Thomas-Fermi thermodynamic functions and the quantum and exchange corrections of order h 2 for them have been prepared. They are presented in a form that enables us to use them for any element of the periodic system. The tables cover a wide range of volumes- from highly compressed substance to rarefied gas, and temperatures from zero to tens of kilovolts. A comparison is made of the results with experimental data and calculations from more accurate models; the limits of applicability of the tables are evaluated

High energy lithium-oxygen batteries - Transport barriers and thermodynamics

KAUST Repository

Das, Shyamal K.

2012-01-01

We show that it is possible to achieve higher energy density lithium-oxygen batteries by simultaneously lowering the discharge overpotential and increasing the discharge capacity via thermodynamic variables alone. By assessing the relative effects of temperature and pressure on the cell discharge profiles, we characterize and diagnose the critical roles played by multiple dynamic processes that have hindered implementation of the lithium-oxygen battery. © 2012 The Royal Society of Chemistry.

Wheel-running activity and energy metabolism in relation to ambient temperature in mice selected for high wheel-running activity

NARCIS (Netherlands)

Vaanholt, Lobke M.; Garland, Theodore; Daan, Serge; Visser, G. Henk; Garland Jr., Theodore; Heldmaier, G.

Interrelationships between ambient temperature, activity, and energy metabolism were explored in mice that had been selectively bred for high spontaneous wheel-running activity and their random-bred controls. Animals were exposed to three different ambient temperatures (10, 20 and 30 degrees C) and

Modeling the thermodynamics of QCD

Energy Technology Data Exchange (ETDEWEB)

Hell, Thomas

2010-07-26

Strongly interacting (QCD) matter is expected to exhibit a multifaceted phase structure: a hadron gas at low temperatures, a quark-gluon plasma at very high temperatures, nuclear matter in the low-temperature and high-density region, color superconductors at asymptotically high densities. Most of the conjectured phases cannot yet be scrutinized by experiments. Much of the present picture - particularly concerning the intermediate temperature and density area of the phase diagram of QCD matter - is based on model calculations. Further insights come from Lattice-QCD computations. The present thesis elaborates a nonlocal covariant extension of the Nambu and Jona-Lasinio (NJL) model with built-in constraints from the running coupling of QCD at high-momentum and instanton physics at low-momentum scales. We present this model for two and three quark flavors (in the latter case paying particular attention to the axial anomaly). At finite temperatures and densities, gluon dynamics is incorporated through a gluonic background field, expressed in terms of the Polyakov loop (P). The thermodynamics of this nonlocal PNJL model accounts for both chiral and deconfinement transitions. We obtain results in mean-field approximation and beyond, including additional pionic and kaonic contributions to the chiral condensate, the pressure and other thermodynamic quantities. Finally, the nonlocal PNJL model is applied to the finite-density region of the QCD phase diagram; for three quark flavors we investigate, in particular, the dependence of the critical point appearing in the models on the axial anomaly. The thesis closes with a derivation of the nonlocal PNJL model from first principles of QCD. (orig.)

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

International Nuclear Information System (INIS)

Doi, Reisuke; Kitamura, Akira; Yui, Mikazu

2010-02-01

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

Thermodynamic Properties, Hysteresis Behavior and Stress-Strain Analysis of MgH2 Thin Films, Studied over a Wide Temperature Range

Directory of Open Access Journals (Sweden)

Yevheniy Pivak

2012-06-01

Full Text Available Using hydrogenography, we investigate the thermodynamic parameters and hysteresis behavior in Mg thin films capped by Ta/Pd, in a temperature range from 333 K to 545 K. The enthalpy and entropy of hydride decomposition, ∆Hdes = −78.3 kJ/molH2, ∆Sdes = −136.1 J/K molH2, estimated from the Van't Hoff analysis, are in good agreement with bulk results, while the absorption thermodynamics, ∆Habs = −61.6 kJ/molH2, ∆Sabs = −110.9 J/K molH2, appear to be substantially affected by the clamping of the film to the substrate. The clamping is negligible at high temperatures, T > 523 K, while at lower temperatures, T < 393 K, it is considerable. The hysteresis at room temperature in Mg/Ta/Pd films increases by a factor of 16 as compared to MgH2 bulk. The hysteresis increases even further in Mg/Pd films, most likely due to the formation of a Mg-Pd alloy at the Mg/Pd interface. The stress–strain analysis of the Mg/Ta/Pd films at 300–333 K proves that the increase of the hysteresis occurs due to additional mechanical work during the (de-hydrogenation cycle. With a proper temperature correction, our stress–strain analysis quantitatively and qualitatively explains the hysteresis behavior in thin films, as compared to bulk, over the whole temperature range.

Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

Science.gov (United States)

ShunLi Shang; Louis G. Hector Jr.; Paul Saxe; Zi-Kui Liu; Robert J. Moon; Pablo D. Zavattieri

2014-01-01

Anisotropy and temperature dependence of structural, thermodynamic and elastic properties of crystalline cellulose Iβ were computed with first-principles density functional theory (DFT) and a semi-empirical correction for van der Waals interactions. Specifically, we report the computed temperature variation (up to 500...

Kinetic and thermodynamic studies of a novel acid protease from Aspergillus foetidus.

Science.gov (United States)

Souza, Paula Monteiro; Aliakbarian, Bahar; Filho, Edivaldo Ximenes Ferreira; Magalhães, Pérola Oliveira; Junior, Adalberto Pessoa; Converti, Attilio; Perego, Patrizia

2015-11-01

The kinetics of a thermostable extracellular acid protease produced by an Aspergillus foetidus strain was investigated at different pH, temperatures and substrate concentrations. The enzyme exhibited maximal activity at pH 5.0 and 55°C, and its irreversible deactivation was well described by first-order kinetics. When temperature was raised from 55 to 70°C, the deactivation rate constant increased from 0.018 to 5.06h(-1), while the half-life decreased from 37.6 to 0.13h. The results of activity collected at different temperatures were then used to estimate, the activation energy of the hydrolysis reaction (E*=19.03kJ/mol) and the standard enthalpy variation of reversible enzyme unfolding (ΔH°U=19.03kJ/mol). The results of residual activity tests carried out in the temperature range 55-70°C allowed estimating the activation energy (E(*)d=314.12kJ/mol), enthalpy (311.27≤(ΔH°d≤311.39kJ/mol), entropy (599.59≤ΔS(*)d≤610.49kJ/mol K) and Gibbs free energy (103.18≤ΔG(*)d≤113.87kJ/mol) of the enzyme irreversible denaturation. These thermodynamic parameters suggest that this new protease is highly thermostable and could be important for industrial applications. To the best of our knowledge, this is the first report on thermodynamic parameters of an acid protease produced by A. foetidus. Copyright © 2015 Elsevier B.V. All rights reserved.

Relationship between low-temperature boson heat capacity peak and high-temperature shear modulus relaxation in a metallic glass

International Nuclear Information System (INIS)

Vasiliev, A. N.; Voloshok, T. N.; Granato, A. V.; Joncich, D. M.; Mitrofanov, Yu. P.; Khonik, V. A.

2009-01-01

Low-temperature (2 K≤T≤350 K) heat capacity and room-temperature shear modulus measurements (ν=1.4 MHz) have been performed on bulk Pd 41.25 Cu 41.25 P 17.5 in the initial glassy, relaxed glassy, and crystallized states. It has been found that the height of the low-temperature Boson heat capacity peak strongly correlates with the changes in the shear modulus upon high-temperature annealing. It is this behavior that was earlier predicted by the interstitialcy theory, according to which dumbbell interstitialcy defects are responsible for a number of thermodynamic and kinetic properties of crystalline, (supercooled) liquid, and solid glassy states.

Assessment of potential solder candidates for high temperature applications

DEFF Research Database (Denmark)

pressure to eliminate lead containing materials despite the fact that materials for high Pb containing alloys are currently not affected by any legislations. A tentative assessment was carried out to determine the potential solder candidates for high temperature applications based on the solidification...... criterion, phases predicted in the bulk solder and the thermodynamic stability of chlorides. These promising solder candidates were precisely produced using the hot stage microscope and its respective anodic and cathodic polarization curves were investigated using a micro-electrochemical set up...

First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure

Science.gov (United States)

Miao, Yurun; Li, Huayang; Wang, Hongjuan; He, Kaihua; Wang, Qingbo

2018-02-01

First principles and quasi-harmonic Debye model have been used to study the thermodynamic properties, enthalpies, electronic and optical properties of MgO up to the core-mantle boundary (CMB) condition (137 GPa and 3700 K). Thermodynamic properties calculation includes thermal expansion coefficient and capacity, which have been studied up to the CMB pressure (137 GPa) and temperature (3700 K) by the Debye model with generalized gradient approximation (GGA) and local-density approximation (LDA). First principles with hybrid functional method (PBE0) has been used to calculate the electronic and optical properties under pressure up to 137 GPa and 0 K. Our results show the Debye model with LDA and first principles with PBE0 can provide accurate thermodynamic properties, enthalpies, electronic and optical properties. Calculated enthalpies show that MgO keep NaCl (B1) structure up to 137 GPa. And MgO is a direct bandgap insulator with a 7.23 eV calculated bandgap. The bandgap increased with increasing pressure, which will induce a blue shift of optical properties. We also calculated the density of states (DOS) and discussed the relation between DOS and band, optical properties. Equations were used to fit the relations between pressure and bandgaps, absorption coefficient (α(ω)) of MgO. The equations can be used to evaluate pressure after careful calibration. Our calculations can not only be used to identify some geological processes, but also offer a reference to the applications of MgO in the future.

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)

Some consideration on the thermodynamics of the universe

International Nuclear Information System (INIS)

Hoenl, H.

1977-01-01

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

An innovative thermodynamic model for performance evaluation of photovoltaic systems: Effect of wind speed and cell temperature

International Nuclear Information System (INIS)

Kaushik, S.C.; Rawat, Rahul; Manikandan, S.

2017-01-01

Highlights: • A novel thermodynamic modelling of photovoltaic energy system has been proposed. • The entropy, optical, thermal, spectral and fill factor losses are assessed. • The expression of energetic and exergetic efficiencies have been derived. • Reversible, endoreversible, exoreversible and irreversible systems are presented. - Abstract: The photovoltaic energy conversion is a thermodynamic system which converts the solar energy to the electrical and thermal energy. In this paper, a novel thermodynamic model of photovoltaic energy conversion system has been proposed on the basis of the first and second law of thermodynamics including entropy generation, optical, thermal, spectral and fill factor losses. Based on the irreversibilities, the proposed model has been classified into four cases i.e. reversible, endoreversible, exoreversible and irreversible systems, for which, the expressions of energetic and exergetic efficiencies have been derived. The upper limit efficiency of an ideal photovoltaic module placed in an irreversible environment, i.e. endoreversible system, is determined to be 82.8%. The effect of wind speed and module temperature on the energetic and exergetic efficiencies, thermodynamic losses and irreversibilities has also been presented.

Thermodynamic study of NaFe complex oxides. High temperature properties of Na sub 5 FeO sub 4 and Na sub 3 FeO sub 3

CERN Document Server

Furukawa, T

2002-01-01

In order to contribute the investigation into corrosion mechanism of the structural materials by leakage sodium, thermodynamic study of Na-Fe complex oxides formed by the reactions was carried out. Na sub 5 FeO sub 4 and Na sub 3 FeO sub 3 were used as the sample. Its high temperature properties (i.e. melting, solidification and transformation) were observed by Differential Scanning Calorimetry, DSC. Moreover, the original test named 'melting point confirmation test' was performed for the observation of traces of melting and solidification after the tests. Following contents have been obtained by this study. (1) Na sub 5 FeO sub 4 was stably as the solid without phase transformation and melting until 800degC. However, the compound was showing a tendency to change into Na sub 4 FeO sub 3 with temperature increasing under the low oxygen potential. (2) The stability of Na sub 3 FeO sub 3 is the same as that of Na sub 5 FeO sub 4 until 700degC. Over the temperature, the compound was changed differential compound ...

Thermodynamics and statistical physics. 2. rev. ed.

International Nuclear Information System (INIS)

Schnakenberg, J.

2002-01-01

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

Thermodynamics and kinetics of the glass transition: A generic geometric approach

International Nuclear Information System (INIS)

Gutzow, I.; Ilieva, D.; Babalievski, F.; Yamakov, V.

2000-01-01

A generic phenomenological theory of the glass transition is developed in the framework of a quasilinear formulation of the thermodynamics of irreversible processes. Starting from one of the basic principles of this science in its approximate form given by de Donder's equation, after a change of variables the temperature dependence of the structural parameter ξ(T), the thermodynamic potentials ΔG(tilde sign)(T), the thermodynamic functions and the time of molecular relaxation τ of vitrifying systems is constructed. In doing so, a new effect in the ΔG(tilde sign)(T) course is observed. The analysis of the higher derivatives of the thermodynamic potential, and especially the nullification of the second derivative of the configurational specific heats ΔC(tilde sign) p (T) of the vitrifying liquid defines glass transition temperature T(tilde sign) g and leads directly to the basic dependence of glass transition kinetics: the Frenkel-Kobeko-Reiner equation. The conditions guaranteeing the fulfillment of this equation specify the temperature dependence of the activation energy U(T,ξ(tilde sign)) for viscous flow and give a natural differentiation of glass formers into fragile and strong liquids. The effect of thermal prehistory on the temperature dependence of both thermodynamic functions and kinetic coefficients is established by an appropriate separation of de Donder's equation. (c) 2000 American Institute of Physics

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

International Nuclear Information System (INIS)

Peltner, H.E.; Herzig, C.

1978-01-01

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

Thermodynamics of noncommutative high-dimensional AdS black holes with non-Gaussian smeared matter distributions

CERN Document Server

Miao, Yan-Gang

2016-01-01

Considering non-Gaussian smeared matter distributions, we investigate thermodynamic behaviors of the noncommutative high-dimensional Schwarzschild-Tangherlini anti-de Sitter black hole, and obtain the condition for the existence of extreme black holes. We indicate that the Gaussian smeared matter distribution, which is a special case of non-Gaussian smeared matter distributions, is not applicable for the 6- and higher-dimensional black holes due to the hoop conjecture. In particular, the phase transition is analyzed in detail. Moreover, we point out that the Maxwell equal area law maintains for the noncommutative black hole with the Hawking temperature within a specific range, but fails with the Hawking temperature beyond this range.

Kinetic and Thermodynamic Analysis of Acetyl-CoA Activation of Staphylococcus aureus Pyruvate Carboxylase.

Science.gov (United States)

Westerhold, Lauren E; Bridges, Lance C; Shaikh, Saame Raza; Zeczycki, Tonya N

2017-07-11

Allosteric regulation of pyruvate carboxylase (PC) activity is pivotal to maintaining metabolic homeostasis. In contrast, dysregulated PC activity contributes to the pathogenesis of numerous diseases, rendering PC a possible target for allosteric therapeutic development. Recent research efforts have focused on demarcating the role of acetyl-CoA, one of the most potent activators of PC, in coordinating catalytic events within the multifunctional enzyme. Herein, we report a kinetic and thermodynamic analysis of acetyl-CoA activation of the Staphylococcus aureus PC (SaPC)-catalyzed carboxylation of pyruvate to identify novel means by which acetyl-CoA synchronizes catalytic events within the PC tetramer. Kinetic and linked-function analysis, or thermodynamic linkage analysis, indicates that the substrates of the biotin carboxylase and carboxyl transferase domain are energetically coupled in the presence of acetyl-CoA. In contrast, both kinetic and energetic coupling between the two domains is lost in the absence of acetyl-CoA, suggesting a functional role for acetyl-CoA in facilitating the long-range transmission of substrate-induced conformational changes within the PC tetramer. Interestingly, thermodynamic activation parameters for the SaPC-catalyzed carboxylation of pyruvate are largely independent of acetyl-CoA. Our results also reveal the possibility that global conformational changes give rise to observed species-specific thermodynamic activation parameters. Taken together, our kinetic and thermodynamic results provide a possible allosteric mechanism by which acetyl-CoA coordinates catalysis within the PC tetramer.

Wide gap active brazing of ceramic-to-metal-joints for high temperature applications

Science.gov (United States)

Bobzin, K.; Zhao, L.; Kopp, N.; Samadian Anavar, S.

2014-03-01

Applications like solid oxide fuel cells and sensors increasingly demand the possibility to braze ceramics to metals with a good resistance to high temperatures and oxidative atmospheres. Commonly used silver based active filler metals cannot fulfill these requirements, if application temperatures higher than 600°C occur. Au and Pd based active fillers are too expensive for many fields of use. As one possible solution nickel based active fillers were developed. Due to the high brazing temperatures and the low ductility of nickel based filler metals, the modification of standard nickel based filler metals were necessary to meet the requirements of above mentioned applications. To reduce thermally induced stresses wide brazing gaps and the addition of Al2O3 and WC particles to the filler metal were applied. In this study, the microstructure of the brazed joints and the thermo-chemical reactions between filler metal, active elements and WC particles were analyzed to understand the mechanism of the so called wide gap active brazing process. With regard to the behavior in typical application oxidation and thermal cycle tests were conducted as well as tensile tests.

Effect of temperature on microbial growth rate - thermodynamic analysis, the arrhenius and eyring-polanyi connection

Science.gov (United States)

The objective of this work is to develop a new thermodynamic mathematical model for evaluating the effect of temperature on the rate of microbial growth. The new mathematical model is derived by combining the Arrhenius equation and the Eyring-Polanyi transition theory. The new model, suitable for ...

Measurement and modelling of high temperature thermodynamic properties of actinide alloys

International Nuclear Information System (INIS)

Raju, S.; Rai, Arun Kumar; Tripathy, Haraprasanna

2011-01-01

The high temperature phase stability of cubic URh 3 intermetallic compound has been investigated using drop and scanning calorimetry techniques. The drop calorimetry measurements performed up to 1273 K yielded accurate values for the enthalpy increment (HT-H 298. 1 5 ) from which C P , the specific heat has been estimated. Since URh 3 exists as a line compound with very little or negligible solubility range, the arc melted alloy contained small amount of γ(fcc)-Rh solid solution phase. This is confirmed by scanning calorimetry experiments carried out up to 1823 K, which indicated the presence of a eutectic reaction involving, γ(fcc-Rh) + URh 3 Liquid at 1692 ± 2 K. The quantitative analysis of the transformation peak area indicated that less than about 5 % mass percent of γ(fcc-Rh) is present along with URh 3 . The enthalpy data obtained in this study have been combined with the previous low temperature C P measurements for a comprehensive theoretical analysis using Debye-Grueneisen formalism. It is found that this model with due allowance for thermal expansion effects can successfully account for the experimentally measured thermal property data in the entire temperature region spanning 0-1273 K. (author)

Temperature and Voltage Offsets in High-ZT Thermoelectrics

Science.gov (United States)

Levy, George S.

2017-10-01

Thermodynamic temperature can take on different meanings. Kinetic temperature is an expectation value and a function of the kinetic energy distribution. Statistical temperature is a parameter of the distribution. Kinetic temperature and statistical temperature, identical in Maxwell-Boltzmann statistics, can differ in other statistics such as those of Fermi-Dirac or Bose-Einstein when a field is present. Thermal equilibrium corresponds to zero statistical temperature gradient, not zero kinetic temperature gradient. Since heat carriers in thermoelectrics are fermions, the difference between these two temperatures may explain voltage and temperature offsets observed during meticulous Seebeck measurements in which the temperature-voltage curve does not go through the origin. In conventional semiconductors, temperature offsets produced by fermionic electrical carriers are not observable because they are shorted by heat phonons in the lattice. In high-ZT materials, however, these offsets have been detected but attributed to faulty laboratory procedures. Additional supporting evidence for spontaneous voltages and temperature gradients includes data collected in epistatic experiments and in the plasma Q-machine. Device fabrication guidelines for testing the hypothesis are suggested including using unipolar junctions stacked in a superlattice, alternating n/n + and p/p + junctions, selecting appropriate dimensions, doping, and loading.

Temperature and Voltage Offsets in High- ZT Thermoelectrics

Science.gov (United States)

Levy, George S.

2018-06-01

Thermodynamic temperature can take on different meanings. Kinetic temperature is an expectation value and a function of the kinetic energy distribution. Statistical temperature is a parameter of the distribution. Kinetic temperature and statistical temperature, identical in Maxwell-Boltzmann statistics, can differ in other statistics such as those of Fermi-Dirac or Bose-Einstein when a field is present. Thermal equilibrium corresponds to zero statistical temperature gradient, not zero kinetic temperature gradient. Since heat carriers in thermoelectrics are fermions, the difference between these two temperatures may explain voltage and temperature offsets observed during meticulous Seebeck measurements in which the temperature-voltage curve does not go through the origin. In conventional semiconductors, temperature offsets produced by fermionic electrical carriers are not observable because they are shorted by heat phonons in the lattice. In high- ZT materials, however, these offsets have been detected but attributed to faulty laboratory procedures. Additional supporting evidence for spontaneous voltages and temperature gradients includes data collected in epistatic experiments and in the plasma Q-machine. Device fabrication guidelines for testing the hypothesis are suggested including using unipolar junctions stacked in a superlattice, alternating n/ n + and p/ p + junctions, selecting appropriate dimensions, doping, and loading.

Thermodynamic cycles of adsorption desalination system

International Nuclear Information System (INIS)

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

2012-01-01

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

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

Thermodynamic analysis of a low-temperature waste heat recovery system based on the concept of solar chimney

International Nuclear Information System (INIS)

Chen, Kai; Wang, Jiangfeng; Dai, Yiping; Liu, Yuqi

2014-01-01

Highlights: • A low grade waste heat recovery system based on the concept of solar chimney is proposed. • The effects of three key factors on the system performance are examined. • Thermodynamics analysis is to find a better way to utilize low grade heat source efficiently. - Abstract: The utilization of low-temperature waste heat draws more and more attention due to serious energy crisis nowadays. This paper proposes a low-temperature waste heat recovery system based on the concept of solar chimney. In the system, low-temperature waste heat is used to heat air to produce an air updraft in the chimney tower. The air updraft propels a turbine fixed at the base of the chimney tower to convert waste heat into electricity. The mathematical model of the system is established based on first law and second law of thermodynamics. Hot water is selected as the representative of low-temperature waste heat sources for researching. The heat source temperature, ambient air temperature and area of heat transfer are examined to evaluate their effects on the system performance such as velocity of updraft, mass flow rate of air, power output, conversion efficiency, and exergy efficiency. The velocity of air demonstrates a better stability than the mass flow rate of air and the pressure difference when temperature of heat source, ambient air temperature or area of heat transfer changes

Thermodynamic properties of deep eutectic solvent and ionic liquid mixtures at temperatures from 293.15 K to 343.15 K

Science.gov (United States)

Achsah, R. S.; Shyam, S.; Mayuri, N.; Anantharaj, R.

2018-04-01

Deep eutectic solvents (DES) and ionic liquids (ILs) have their applications in various fields of research and in industries due to their attractive physiochemical properties. In this study, the combined thermodynamic properties of DES (choline chloride-glycerol) + IL1 (1-butyl-3-methylimiazolium acetate) and DES(choline chloride-glycerol) + IL2 (1-ethyl-3-methylimadzolium ethyl sulphate) have been studied. The thermodynamic properties such as excess molar volume, partial molar volume, excess partial molar volume and apparent molar volume were calculated for different mole fractions ranging from 0 to 1 and varying temperatures from 293.15 K to 343.15 K. In order to know the solvent properties of DESs and ILs mixtures at different temperatures and their molecular interactions to enhance the solvent performance and process efficiency at fixed composition and temperature the thermodynamic properties were analyzed.

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...

Computational Calorimetry: High-Precision Calculation of Host–Guest Binding Thermodynamics

Science.gov (United States)

2015-01-01

We present a strategy for carrying out high-precision calculations of binding free energy and binding enthalpy values from molecular dynamics simulations with explicit solvent. The approach is used to calculate the thermodynamic profiles for binding of nine small molecule guests to either the cucurbit[7]uril (CB7) or β-cyclodextrin (βCD) host. For these systems, calculations using commodity hardware can yield binding free energy and binding enthalpy values with a precision of ∼0.5 kcal/mol (95% CI) in a matter of days. Crucially, the self-consistency of the approach is established by calculating the binding enthalpy directly, via end point potential energy calculations, and indirectly, via the temperature dependence of the binding free energy, i.e., by the van’t Hoff equation. Excellent agreement between the direct and van’t Hoff methods is demonstrated for both host–guest systems and an ion-pair model system for which particularly well-converged results are attainable. Additionally, we find that hydrogen mass repartitioning allows marked acceleration of the calculations with no discernible cost in precision or accuracy. Finally, we provide guidance for accurately assessing numerical uncertainty of the results in settings where complex correlations in the time series can pose challenges to statistical analysis. The routine nature and high precision of these binding calculations opens the possibility of including measured binding thermodynamics as target data in force field optimization so that simulations may be used to reliably interpret experimental data and guide molecular design. PMID:26523125

Pyroelectric Energy Harvesting: With Thermodynamic-Based Cycles

OpenAIRE

Saber Mohammadi; Akram Khodayari

2012-01-01

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

First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

Science.gov (United States)

Xiao-Lin, Zhang; Yuan-Yuan, Wu; Xiao-Hong, Shao; Yong, Lu; Ping, Zhang

2016-05-01

The high pressure behaviors of Th4H15 and ThH2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy-volume relations, the bct phase of ThH2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH2 and bcc Th4H15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th4H15 and bct ThH2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th4H15 and ThH2. Project supported by the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.

Analysis of the temperature effect on the water retention capacity of soil using a thermodynamic approach

International Nuclear Information System (INIS)

Jacinto, A.C.; Ledesma, A.; Villar, M.V.

2012-01-01

Document available in extended abstract form only. Soils consist of a solid skeleton (matrix) with pores in between. The pores have different sizes, shapes and spatial distributions and provide the space for storage and transport of liquid and gas. In dealing with the analysis of coupled thermo-hydro-mechanical problems in unsaturated soils, it is necessary a relationship between the water fraction in the soil and a measure of the soil capacity to hold water in its pores against forces resulting from external actions. In Geotechnical Engineering, the energy status of water in the soil has been traditionally called suction , which has unit of stress. The pores of a soil are of many different kinds and may vary in size and in shape. Each range of pore size is associated with a characteristic adsorptive behaviour. The adsorption process is a consequence of the force field at the surface of the solid, which attracts the molecules of the gas or liquid. The physical adsorption is the main mechanism of binding of water in fine soils. It includes dispersion forces and short-range repulsive forces. In addition there may be forces due to permanent dipoles within the adsorbed molecules. Adhesion is the attraction of dissimilar substances for each other while cohesion is the mutual attraction of particles of the same substance. The adhesive forces together with the cohesive forces between water molecules form the basis for capillary binding of soil water. This is the most important mechanism of binding of water in coarse soils. When a sorbate (gas or vapour) is in contact with sorbent (solid), the amount adsorbed per gram of solid depends on the equilibrium pressure, the temperature, and also on the nature of the gas and of the solid. Equilibrium pressure refers to the pressure of the vapour in thermodynamic equilibrium with the adsorbed liquid. For a given gas adsorbed on a given solid at a fixed temperature, the adsorption is only a function of the pressure. The relation

Thermodynamic analysis of a binary power cycle for different EGS geofluid temperatures

International Nuclear Information System (INIS)

Zhang Fuzen; Jiang Peixe

2012-01-01

Enhanced Geothermal Systems show promise for meeting growing energy demands. The Organic Rankine Cycle (ORC) can be used to convert low and medium-temperature geothermal energy to electricity, but the working fluid must be carefully selected for the ORC system design. This paper compares the system performance using R134a, isobutane, R245fa and isopentane for four typical geofluid temperatures below 200 °C. Three type (subcritical, superheated and transcritical) power generation cycles and two heat transfer control models (total heat control model and vaporization control model) are used for different EGS source temperatures and working fluids. This paper presents a basic analysis method to select the most suitable working fluid and to optimize the operating and design parameters for a given EGS resource based on the thermodynamics. - Highlights: ► We present a method to selecting working fluids for EGS resources. ► Working fluids with critical temperatures near geofluid temperature is priority. ► Operating conditions requiring use of total heat control model give good behave. ► Transcritical cycle is good choice.

Thermodynamic study of selected monoterpenes III

International Nuclear Information System (INIS)

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

2014-01-01

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

Safety Philosophy in Process Heat Plants Coupled to High Temperature Reactors

International Nuclear Information System (INIS)

Brown, Nicholas R.; Revankar, Shripad T.

2011-01-01

With the future availability of fossil fuel resources in doubt, high temperature nuclear reactors have the potential to be an important technology in the near term. Due to a high coolant outlet temperature, high temperature reactors (HTR) can be used to drive chemical plants that directly utilize process heat. Additionally, the high temperature improves the thermodynamic efficiency of the energy utilization. Many applications of high temperature reactors exist as a thermal driving vector for endothermic chemical process plants. Hydrogen generation using the General Atomics (GA) sulfur iodine (SI) cycle is one promising application of high temperature nuclear heat. The main chemical reactions in the SI cycle are: 1. I 2 +SO 2 + 2H 2 O → 2HI + H 2 SO 4 (Bunsen reaction) 2. H 2 SO 4 → H 2 O + SO 2 + 1/2O 2 (Sulfuric acid decomposition) 3. 2HI → H 2 + I 2 (Hydrogen Iodide decomposition). With the exception of hydrogen and oxygen, all relevant reactants are recycled within the process. However, there are many unresolved safety and operational issues related to implementation of such a coupled plant

Indirect determination of the thermodynamic temperature of the copper point by a multi-fixed-point technique

Science.gov (United States)

Battuello, M.; Florio, M.; Girard, F.

2010-06-01

An indirect determination of the thermodynamic temperature of the fixed point of copper was made at INRIM by measuring four cells with a Si-based and an InGaAs-based precision radiation thermometer carrying approximated thermodynamic scales realized up to the Ag point. An average value TCu = 1357.840 K was found with a standard uncertainty of 0.047 K. A consequent (T - T90)Cu value of 70 mK can be derived which is 18 mK higher than, but consistent with, the presently available (T - T90)Cu as elaborated by the CCT-WG4.

Thermodynamics of oxygen in solid solution in vanadium and niobium--vanadium alloys

International Nuclear Information System (INIS)

Steckel, G.L.

1977-01-01

A thermodynamic study was made of the vanadium-oxygen and niobium-vanadium-oxygen systems utilizing the solid state galvanic cell technique. Investigations were made with a ThO 2 /Y 2 O 3 electrolyte over the temperature ranges 700 to 1200 0 C (973 to 1473 K) for the binary system and 650 to 1150 0 C (923 to 1423 K) for the ternary system. The activity of oxygen in vanadium obeys Henry's law for the temperatures of this investigation for concentrations up to 3.2 at. percent oxygen. For higher concentrations the activity coefficient shows positive deviations from Henry's law. The terminal solubility of oxygen in vanadium was determined. The activity of oxygen in Nb--V alloys obeys Henry's law for the temperatures of this study for oxygen concentrations less than approximately 2 at. percent. For certain Nb/V ratios Henry's law is obeyed for concentrations as high as 6.5 at. percent oxygen. First order entropy and enthalpy interaction coefficients have been determined to describe the effect on the oxygen activity of niobium additions to vanadium-rich alloys with dilute oxygen concentrations. Niobium causes relatively small decreases in the oxygen activity of V-rich alloys and increases the oxygen solubility limit. Vanadium additions to Nb-rich alloys also increases the oxygen solubility and causes substantial decreases in the dilute solution oxygen activities. The change in the thermodynamic properties when molecular oxygen dissolves in vanadium and niobium--vanadium alloys and the equilibrium oxygen pressure over the binary and ternary systems were also determined

Non-equilibrium Microwave Plasma for Efficient High Temperature Chemistry.

Science.gov (United States)

van den Bekerom, Dirk; den Harder, Niek; Minea, Teofil; Gatti, Nicola; Linares, Jose Palomares; Bongers, Waldo; van de Sanden, Richard; van Rooij, Gerard

2017-08-01

A flowing microwave plasma based methodology for converting electric energy into internal and/or translational modes of stable molecules with the purpose of efficiently driving non-equilibrium chemistry is discussed. The advantage of a flowing plasma reactor is that continuous chemical processes can be driven with the flexibility of startup times in the seconds timescale. The plasma approach is generically suitable for conversion/activation of stable molecules such as CO2, N2 and CH4. Here the reduction of CO2 to CO is used as a model system: the complementary diagnostics illustrate how a baseline thermodynamic equilibrium conversion can be exceeded by the intrinsic non-equilibrium from high vibrational excitation. Laser (Rayleigh) scattering is used to measure the reactor temperature and Fourier Transform Infrared Spectroscopy (FTIR) to characterize in situ internal (vibrational) excitation as well as the effluent composition to monitor conversion and selectivity.

Thermodynamic properties of uranium in gallium–aluminium based alloys

International Nuclear Information System (INIS)

Volkovich, V.A.; Maltsev, D.S.; Yamshchikov, L.F.; Chukin, A.V.; Smolenski, V.V.; Novoselova, A.V.; Osipenko, A.G.

2015-01-01

Activity, activity coefficients and solubility of uranium was determined in gallium-aluminium alloys containing 1.6 (eutectic), 5 and 20 wt.% aluminium. Additionally, activity of uranium was determined in aluminium and Ga–Al alloys containing 0.014–20 wt.% Al. Experiments were performed up to 1073 K. Intermetallic compounds formed in the alloys were characterized by X-ray diffraction. Partial and excess thermodynamic functions of U in the studied alloys were calculated. - Highlights: • Thermodynamics of uranium is determined in Ga–Al alloys of various compositions. • Uranium in the mixed alloys interacts with both components, Ga and Al. • Interaction of U with Al increases with decreasing temperature. • Activity and solubility of uranium depend on Al content in Ga–Al alloys.

Thermodynamic properties of uranium in gallium–aluminium based alloys

Energy Technology Data Exchange (ETDEWEB)

Volkovich, V.A., E-mail: v.a.volkovich@urfu.ru [Department of Rare Metals and Nanomaterials, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Maltsev, D.S.; Yamshchikov, L.F. [Department of Rare Metals and Nanomaterials, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Chukin, A.V. [Department of Theoretical Physics and Applied Mathematics, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Smolenski, V.V.; Novoselova, A.V. [Institute of High-Temperature Electrochemistry UD RAS, Ekaterinburg, 620137 (Russian Federation); Osipenko, A.G. [JSC “State Scientific Centre - Research Institute of Atomic Reactors”, Dimitrovgrad, 433510 (Russian Federation)

2015-10-15

Activity, activity coefficients and solubility of uranium was determined in gallium-aluminium alloys containing 1.6 (eutectic), 5 and 20 wt.% aluminium. Additionally, activity of uranium was determined in aluminium and Ga–Al alloys containing 0.014–20 wt.% Al. Experiments were performed up to 1073 K. Intermetallic compounds formed in the alloys were characterized by X-ray diffraction. Partial and excess thermodynamic functions of U in the studied alloys were calculated. - Highlights: • Thermodynamics of uranium is determined in Ga–Al alloys of various compositions. • Uranium in the mixed alloys interacts with both components, Ga and Al. • Interaction of U with Al increases with decreasing temperature. • Activity and solubility of uranium depend on Al content in Ga–Al alloys.

High dilution calorimetric determination of the standard state thermodynamic differences between the properties of H+(aq) and Na+(aq) up to 598.15 K

International Nuclear Information System (INIS)

Djamali, Essmaiil; Cobble, James W.

2009-01-01

Standard state thermodynamic properties for fully ionized aqueous perrhenic acid at temperature in the range of (298.15 to 598.15) K and at p sat were determined by high dilution solution calorimetry (10 -4 m). A comparison of the standard state thermodynamic properties for fully ionized aqueous perrhenic acid, HReO 4 (aq), and sodium perrhenate, NaReO 4 (aq), establishes for the first time the quantitative values for the differences between H + (aq) and Na + (aq) from temperature of (298.15 to 598.15) K. Perrhenic acid is believed to be the first strong acid to be thermodynamically well characterized under standard state conditions to date from measurements down to 10 -4 m. The value of the Debye-Hueckel limiting slope for enthalpies of dilution at temperature of 596.30 K of 122 ± 6 kJ . mol -3/2 . kg 1/2 , obtained from the integral heats of solution measurement at various concentrations, is in good agreement with theoretical value in literature, 121 kJ . mol -3/2 . kg 1/2 . This agreement verifies that HReO 4 (aq) obeys the simple limiting law for strong electrolytes. Many thermodynamic properties of soluble sodium electrolytes can now be converted to the corresponding acid form.

Thermodynamics of dilute gases: application to submonolayer He films

International Nuclear Information System (INIS)

Vetrovec, M.B.; Carneiro, G.M.

1979-01-01

The thermodynamic properties of submonolayer He films are calculated. Expressions are first obtained for the thermodynamic properties of dilute systems of particles interacting through a short range potential taking into account binary interactions between the particles. These expressions are exact in the limit n→0, n being the particle number density, and are valid at all temperatures. At high temperatures these expressions are reduced to those obtained using the virial expansion truncated after the second term. These expressions are next applied to He in two dimensions and the results compared with experiment and with previous calculations [pt

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

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.

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)

Composition dependence of the thermodynamic activity and lattice parameter of zeta nickel-indium

International Nuclear Information System (INIS)

Bhattacharya, B.; Masson, D.B.

1976-01-01

The vapor pressure of indium over six alloys in the zeta phase of the nickel-indium system was measured by the method of atomic absorption. Values of thermodynamic activity were calculated from the vapor pressure, and partial heat and entropy of indium were calculated from the temperature coefficients. The lattice parameters of the hexagonal B8 2 unit cell of all alloys were calculated from X-ray diffraction powder patterns. It was found that the a lattice parameter passed through a minimum at the same composition that the excess chemical potential showed a sharp change of slope, when graphed as a function of composition. These effects were similar to those observed previously which have been attributed to overlap by the Fermi surface of a Brillouin zone face. In the present case they were attributed to overlap of the Fermi surface across faces tentatively identified as the [110] faces of the Brillouin zone of the B8 2 structure. The influence of substitutional disorder was also considered as a cause of the thermodynamic effects, but this was rejected because it does not explain the minimum in lattice parameter. (Auth.)

Chloride corrosion in biomass-fired boilers – Fe-O-Cl system thermodynamic analysis

Directory of Open Access Journals (Sweden)

Kaczmarczyk Robert

2016-01-01

The paper presents a thermodynamic analysis of chloride-induced corrosion in the Fe-O-Cl system. The ranges of the metallic, oxide and chloride phase stability are determined within the temperature range T = 750-1000 K. Based on the parametric equations the equilibrium concentration of gaseous phase determined by Deacon reaction are presented. The effect of H2O concentration in the gaseous phase on high-temperature corrosion process and gaseous NaCl influence on NaFeO2 formation in the passive oxide scale layer (FeO/Fe3O4/Fe2O3 are discussed as well. The results are correlated with available in the literature laboratory experimental data and industrial corrosion process observations. Presented thermodynamic analysis is compared with assumptions of “active oxidation” model. The results may be used for experimental research prediction and a corrosion prevention in the industry.

Computational and Experimental Study of Thermodynamics of the Reaction of Titania and Water at High Temperatures.

Science.gov (United States)

Nguyen, Q N; Bauschlicher, C W; Myers, D L; Jacobson, N S; Opila, E J

2017-12-14

Gaseous titanium hydroxide and oxyhydroxide species were studied with quantum chemical methods. The results are used in conjunction with an experimental transpiration study of titanium dioxide (TiO 2 ) in water vapor-containing environments at elevated temperatures to provide a thermodynamic description of the Ti(OH) 4 (g) and TiO(OH) 2 (g) species. The geometry and harmonic vibrational frequencies of these species were computed using the coupled-cluster singles and doubles method with a perturbative correction for connected triple substitutions [CCSD(T)]. For the OH bending and rotation, the B3LYP density functional theory was used to compute corrections to the harmonic approximations. These results were combined to determine the enthalpy of formation. Experimentally, the transpiration method was used with water contents from 0 to 76 mol % in oxygen or argon carrier gases for 20-250 h exposure times at 1473-1673 K. Results indicate that oxygen is not a key contributor to volatilization, and the primary reaction for volatilization in this temperature range is TiO 2 (s) + H 2 O(g) = TiO(OH) 2 (g). Data were analyzed with both the second and third law methods using the thermal functions derived from the theoretical calculations. The third law enthalpy of formation at 298.15 K for TiO(OH) 2 (g) at 298 K was -838.9 ± 6.5 kJ/mol, which compares favorably to the theoretical calculation of -838.7 ± 25 kJ/mol. We recommend the experimentally derived third law enthalpy of formation at 298.15 K for TiO(OH) 2 , the computed entropy of 320.67 J/mol·K, and the computed heat capacity [149.192 + (-0.02539)T + (8.28697 × 10 -6 )T 2 + (-15614.05)/T + (-5.2182 × 10 -11 )/T 2 ] J/mol-K, where T is the temperature in K.

Condensation: Passenger Not Driver in Atmospheric Thermodynamics

Directory of Open Access Journals (Sweden)

Jack Denur

2016-11-01

. Condensation cannot occur fast enough to maintain relative humidity in a cloud exactly at saturation, thereby trapping some water vapor in metastable supersaturation. Only then can the water vapor condense. Thus ultimately condensation is a thermodynamically nonspontaneous process forced by super-moist-adiabatic lapse rates. Yet water vapor plays vital roles in atmospheric thermodynamics and kinetics. Convective weather systems and storms in a dry atmosphere (e.g., dust devils can extract only the work represented by partial neutralization of super-dry-adiabatic lapse rates to dry-adiabaticity. At typical atmospheric temperatures in the tropics, where convective weather systems and storms are most frequent and active, the moist-adiabatic lapse rate is much smaller (thus much closer to isothermality, and hence represents much more extractable work, than the dry—the thermodynamic advantage of water vapor. Moreover, the large heat of condensation (and to a lesser extent fusion of water facilitates much faster heat transfer from Earth’s surface to the tropopause than is possible in a dry atmosphere, thereby facilitating much faster extraction of work, i.e., much greater power, than is possible in a dry atmosphere—the kinetic advantage of water vapor.

Thermodynamics of noncommutative high-dimensional AdS black holes with non-Gaussian smeared matter distributions

Energy Technology Data Exchange (ETDEWEB)

Miao, Yan-Gang [Nankai University, School of Physics, Tianjin (China); Chinese Academy of Sciences, State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, P.O. Box 2735, Beijing (China); CERN, PH-TH Division, Geneva 23 (Switzerland); Xu, Zhen-Ming [Nankai University, School of Physics, Tianjin (China)

2016-04-15

Considering non-Gaussian smeared matter distributions, we investigate the thermodynamic behaviors of the noncommutative high-dimensional Schwarzschild-Tangherlini anti-de Sitter black hole, and we obtain the condition for the existence of extreme black holes. We indicate that the Gaussian smeared matter distribution, which is a special case of non-Gaussian smeared matter distributions, is not applicable for the six- and higher-dimensional black holes due to the hoop conjecture. In particular, the phase transition is analyzed in detail. Moreover, we point out that the Maxwell equal area law holds for the noncommutative black hole whose Hawking temperature is within a specific range, but fails for one whose the Hawking temperature is beyond this range. (orig.)

A re-assessment of the thermodynamic properties of iodine condensed phases

International Nuclear Information System (INIS)

Arblaster, J.W.

2011-01-01

Highlights: → In the low temperature region below 298.15 K all previous reviews included highly discrepant experimental data points which should have been rejected. In the present review these data points have been rejected leading to a smooth specific heat curve similar to that obtained for solid bromine. The current values, especially at 298.15 K therefore differ considerably from other reviews but it is suggested are more acceptable. → For temperatures above 298.15 K previous reviews carried out unnecessary corrections to the experimental enthalpy measurements and therefore arrived at distorted values for the thermodynamic properties and since these corrections differed from one review to the next then the situation existed where different sets of thermodynamic tables existed and there was no way to suggest which was the correct one. In the present review the experimental values have been used without correction for calibration and therefore again represent a superior set of tables. → Since iodine is solid at room temperature then the question arises as to whether or not to divide the thermodynamic tables in to low temperature values based on 0 K and high temperature values based on 298.15 K. In this paper the values are based on 0 K only to be consistent with the analogues chlorine and bromine. However if in the opinion of the referees the divide ought to be used in this can be achieved quite easily. - Abstract: Thermodynamic properties of iodine have been calculated to 500 K. Specific heat anomalies accepted for the solid phase in previous reviews have been eliminated and a smooth specific heat curve derived. Corrections previously applied to high temperature solid and liquid enthalpy measurements were shown to be unnecessary.

THERMODYNAMICS OF ELECTROLYTES. X. ENTHALPY AND THE EFFECT OF TEMPERATURE ON THE ACTIVITY COEFFICIENTS.

Energy Technology Data Exchange (ETDEWEB)

Silvester, Leonard F.; Pitzer, Kenneth S.

1977-11-01

Heat of dilution and of solution data are fitted to the form of equation corresponding to that used successfully for activity and osmotic coefficients over a wide range of concentration. The resulting parameters give the change with temperature of the activity and osmotic coefficients. Results are reported for 84 electrolytes of 1-1, 2-1, 3-1, and 2-2 valence types.

Dynamics of the vortex state in high temperature superconductors

International Nuclear Information System (INIS)

Kapitulnik, A.

1991-01-01

The large thermal energy available, the strong anisotropy, and short coherence lengths of high temperature superconductors give rise to new phenomena in the mixed state. The author discusses transport and thermodynamic measurements of high-Tc materials and of model systems. In particular, he uses experiments on two dimensional films to compare and isolate two dimensional effects in the cuprates. By using multilayer systems with similar parameters, he identifies decoupling of the superconducting planes in magnetic fields at temperatures much above the irreversibility line. He shows that if the irreversibility line is to be considered a melting transition line, it implies melting of the solid state into a liquid of three dimensional flux lines. He further uses Monte Carlo simulations to study the structure of the vortex state as well as melting

Statistical thermodynamics

International Nuclear Information System (INIS)

Lim, Gyeong Hui

2008-03-01

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

Thermodynamic modelling of a recompression CO_2 power cycle for low temperature waste heat recovery

International Nuclear Information System (INIS)

Banik, Shubham; Ray, Satyaki; De, Sudipta

2016-01-01

Highlights: • Thermodynamic model for recompression T-CO_2 is developed. • Energetic and exergetic analysis compared with S-CO_2 and Reg. Brayton cycle. • Maximum efficiency of 13.6% is obtained for T-CO_2 cycle. • Optimum recompression ratio of 0.48 is obtained for minimum irreversibility. • Reg. Brayton has better efficiency, T-CO_2 offers minimum irreversibility. - Abstract: Due to the rising prices of conventional fossil fuels, increasing the overall thermal efficiency of a power plant is essential. One way of doing this is waste heat recovery. This recovery is most difficult for low temperature waste heat, below 240 °C, which also covers majority of the waste heat source. Carbon dioxide, with its low critical temperature and pressure, offers an advantage over ozone-depleting refrigerants used in Organic Rankine Cycles (ORCs) and hence is most suitable for the purpose. This paper introduces parametric optimization of a transcritical carbon dioxide (T-CO_2) power cycle which recompresses part of the total mass flow of working fluid before entering the precooler, thereby showing potential for higher cycle efficiency. Thermodynamic model for a recompression T-CO_2 power cycle has been developed with waste heat source of 2000 kW and at a temperature of 200 °C. Results obtained from this model are analysed to estimate effects on energetic and exergetic performances of the power cycle with varying pressure and mass recompression ratio. Higher pressure ratio always improves thermodynamic performance of the cycle – both energetic and exergetic. Higher recompression ratio also increases exergetic efficiency of the cycle. However, it increases energy efficiency, only if precooler inlet temperature remains constant. Maximum thermal efficiency of the T-CO_2 cycle with a recompression ratio of 0.26 has been found to be 13.6%. To minimize total irreversibility of the cycle, an optimum ratio of 0.48 was found to be suitable.

Effect of relative humidity and temperature control on in-cabin thermal comfort state: Thermodynamic and psychometric analyses

International Nuclear Information System (INIS)

Alahmer, A.; Omar, M.A.; Mayyas, A.; Dongri, Shan

2011-01-01

This manuscript discusses the effect of manipulating the Relative Humidity RH of in-cabin environment on the thermal comfort and human occupants' thermal sensation. The study uses thermodynamic and psychometric analyses, to incorporate the effect of changing RH along with the dry bulb temperature on human comfort. Specifically, the study computes the effect of changing the relative humidity on the amount of heat rejected from the passenger compartment and the effect of relative humidity on occupants comfort zone. A practical system implementation is also discussed in terms of an evaporative cooler design. The results show that changing the RH along with dry bulb temperature inside vehicular cabins can improve the air conditioning efficiency by reducing the heat removed while improving the Human comfort sensations as measured by the Predicted Mean Value PMV and the Predicted Percentage Dissatisfied PPD indices. - Highlights: → Investigates the effect of controlling the RH and dry bulb temperature on in-cabin thermal comfort and sensation. → Conducts the thermodynamic and psychometric analyses for changing the RH and temperature for in-cabin air conditioning. → Discusses a possible system implementation through an evaporative cooler design.

A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon.

Science.gov (United States)

Trinh, T T; van Erp, T S; Bedeaux, D; Kjelstrup, S; Grande, C A

2015-03-28

Thermodynamic equilibrium for adsorption means that the chemical potential of gas and adsorbed phase are equal. A precise knowledge of the chemical potential is, however, often lacking, because the activity coefficient of the adsorbate is not known. Adsorption isotherms are therefore commonly fitted to ideal models such as the Langmuir, Sips or Henry models. We propose here a new procedure to find the activity coefficient and the equilibrium constant for adsorption which uses the thermodynamic factor. Instead of fitting the data to a model, we calculate the thermodynamic factor and use this to find first the activity coefficient. We show, using published molecular simulation data, how this procedure gives the thermodynamic equilibrium constant and enthalpies of adsorption for CO2(g) on graphite. We also use published experimental data to find similar thermodynamic properties of CO2(g) and of CH4(g) adsorbed on activated carbon. The procedure gives a higher accuracy in the determination of enthalpies of adsorption than ideal models do.

Dynamical and thermodynamical coupling between the North Atlantic subtropical high and the marine boundary layer clouds in boreal summer

Science.gov (United States)

Wei, Wei; Li, Wenhong; Deng, Yi; Yang, Song; Jiang, Jonathan H.; Huang, Lei; Liu, W. Timothy

2018-04-01

This study investigates dynamical and thermodynamical coupling between the North Atlantic subtropical high (NASH), marine boundary layer (MBL) clouds, and the local sea surface temperatures (SSTs) over the North Atlantic in boreal summer for 1984-2009 using NCEP/DOE Reanalysis 2 dataset, various cloud data, and the Hadley Centre sea surface temperature. On interannual timescales, the summer mean subtropical MBL clouds to the southeast of the NASH is actively coupled with the NASH and local SSTs: a stronger (weaker) NASH is often accompanied with an increase (a decrease) of MBL clouds and abnormally cooler (warmer) SSTs along the southeast flank of the NASH. To understand the physical processes between the NASH and the MBL clouds, the authors conduct a data diagnostic analysis and implement a numerical modeling investigation using an idealized anomalous atmospheric general circulation model (AGCM). Results suggest that significant northeasterly anomalies in the southeast flank of the NASH associated with an intensified NASH tend to induce stronger cold advection and coastal upwelling in the MBL cloud region, reducing the boundary surface temperature. Meanwhile, warm advection associated with the easterly anomalies from the African continent leads to warming over the MBL cloud region at 700 hPa. Such warming and the surface cooling increase the atmospheric static stability, favoring growth of the MBL clouds. The anomalous diabatic cooling associated with the growth of the MBL clouds dynamically excites an anomalous anticyclone to its north and contributes to strengthening of the NASH circulation in its southeast flank. The dynamical and thermodynamical couplings and their associated variations in the NASH, MBL clouds, and SSTs constitute an important aspect of the summer climate variability over the North Atlantic.

Adsorption of Pb(II) ions from aqueous solution by native and activated bentonite: Kinetic, equilibrium and thermodynamic study

Energy Technology Data Exchange (ETDEWEB)

Kul, Ali Riza [Yuzuncu Yil University, Faculty of Art and Science, Department of Chemistry, 65080 Van (Turkey); Koyuncu, Huelya, E-mail: hkoyuncu@yyu.edu.tr [Forensic Medicine Foundation, Felek Street No. 45, 06300 Kecioren, Ankara (Turkey)

2010-07-15

In this study, the adsorption kinetics, equilibrium and thermodynamics of Pb(II) ions on native (NB) and acid activated (AAB) bentonites were examined. The specific surface areas, pore size and pore-size distributions of the samples were fully characterized. The adsorption efficiency of Pb(II) onto the NB and AAB was increased with increasing temperature. The kinetics of adsorption of Pb(II) ions was discussed using three kinetic models, the pseudo-first-order, the pseudo-second-order and the intra-particle diffusion model. The experimental data fitted very well the pseudo-second-order kinetic model. The initial sorption rate and the activation energy were also calculated. The activation energy of the sorption was calculated as 16.51 and 13.66 kJ mol{sup -1} for NB and AAB, respectively. Experimental results were also analysed by the Langmuir, Freundlich and Dubinin-Redushkevich (D-R) isotherm equations at different temperatures. R{sub L} separation factor for Langmuir and the n value for Freundlich isotherm show that Pb(II) ions are favorably adsorbed by NB and AAB. Thermodynamic quantities such as Gibbs free energy ({Delta}G), the enthalpy ({Delta}H) and the entropy change of sorption ({Delta}S) were determined as about -5.06, 10.29 and 0.017 kJ mol{sup -1} K{sup -1}, respectively for AAB. It was shown that the sorption processes were an endothermic reactions, controlled by physical mechanisms and spontaneously.

Phase equilibria and thermodynamics of the Fe–Al–C system: Critical evaluation, experiment and thermodynamic optimization

International Nuclear Information System (INIS)

Phan, Anh Thu; Paek, Min-Kyu; Kang, Youn-Bae

2014-01-01

In order to provide an efficient tool to design alloy chemistry and processing conditions for high-strength, lightweight steel, an investigation of the Fe–Al–C ternary system was carried out by experimental phase diagram measurement and a CALPHAD thermodynamic analysis. Discrepancies between previously available experimental results and thermodynamic calculations were identified. The Fe–Al sub-binary system was re-optimized in order to obtain an accurate description of the liquid phase, while Gibbs energies of solid phases were mainly taken from a previous thermodynamic modeling. Phase equilibria among face-centered cubic (fcc)/body-centered cubic (bcc)/graphite/κ-carbide/liquid phases in the Fe–Al–C system in the temperature range from 1000 to 1400 °C were obtained by chemical equilibration followed by quenching, and subsequent composition analysis using electron probe microanalysis/inductively coupled plasma spectroscopy. By merging the revised Fe–Al binary description with existing Fe–C and Al–C binary descriptions, a complete thermodynamic description of the Fe–Al–C system was obtained in the present study. The modified quasi-chemical model in the pair approximation was used to model the liquid phase, while solid solutions were modeled using compound energy formalism. A2/B2 order/disorder transition in the bcc phase was taken into account. Compared with previously known experiments/thermodynamic modeling, a better agreement was obtained in the present study, regarding the stable region of fcc and the solidification thermal peak of a ternary alloy near the liquidus temperature. The obtained thermodynamic description also reproduced various types of experimental data in the Fe–Al–C system such as isothermal sections, vertical sections, liquidus projection, etc. The solidification of various steel grades was predicted and discussed

High-temperature study of superconducting hydrogen and deuterium sulfide

Energy Technology Data Exchange (ETDEWEB)

Durajski, A.P. [Institute of Physics, Czestochowa University of Technology, Ave. Armii Krajowej 19, 42-200 Czestochowa (Poland); Szczesniak, R. [Institute of Physics, Czestochowa University of Technology, Ave. Armii Krajowej 19, 42-200 Czestochowa (Poland); Institute of Physics, Jan Dlugosz University, Ave. Armii Krajowej 13/15, 42-200 Czestochowa (Poland); Pietronero, L. [Sapienza, Universita di Roma, Dip. Fisica, P. le A. Moro 2, 00185 Roma (Italy); Institute of Complex Systems, CNR, Via dei Taurini 19 Roma (Italy); London Institute for Mathematical Sciences, South Street 22, Mayfair London (United Kingdom)

2016-05-15

Hydrogen-rich compounds are extensively explored as candidates for a high-temperature superconductors. Currently, the measured critical temperature of 203 K in hydrogen sulfide (H{sub 3}S) is among the highest over all-known superconductors. In present paper, using the strong-coupling Eliashberg theory of superconductivity, we compared in detail the thermodynamic properties of two samples containing different hydrogen isotopes H{sub 3}S and D{sub 3}S at 150 GPa. Our research indicates that it is possible to reproduce the measured values of critical temperature 203 K and 147 K for H{sub 3}S and D{sub 3}S by using a Coulomb pseudopotential of 0.123 and 0.131, respectively. However, we also discuss a scenario in which the isotope effect is independent of pressure and the Coulomb pseudopotential for D{sub 3}S is smaller than for H{sub 3}S. For both scenarios, the energy gap, specific heat, thermodynamic critical field and related dimensionless ratios are calculated and compared with other conventional superconductors. We shown that the existence of the strong-coupling and retardation effects in the systems analysed result in significant differences between values obtained within the framework of the Eliashberg formalism and the prediction of the Bardeen-Cooper-Schrieffer theory. (copyright 2015 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Investigation of Adsorption Thermodynamics on Removal of Reactive Blue 19 onto Activated Carbon under Ultrasonic Irradiation

International Nuclear Information System (INIS)

Sayan, E.; Nuri, O.; Edecan, M.E.

2014-01-01

Adsorption thermodynamics of reactive blue 19, which is commonly used in textile industry, has been studied onto activated carbon. The adsorption experiments have been carried out using combined ultrasound/activated carbon. The equilibrium adsorption data were analyzed by using the Langmuir and Freundlich isotherms. The equilibrium parameter, RL indicates that adsorption of reactive blue 19 onto activated carbon is favorable for all the concentrations studied. Thermodynamics parameters, Gads, Hads, Sads have also been calculated from the slope and intercept of the plot of ln Kd vs. 1/T. The thermodynamic parameters studied show that the adsorption of Reactive Blue 19 onto activated carbon is endothermic. (author)

Thermodynamic assessment of the CoOx-CrO1.5 system

DEFF Research Database (Denmark)

Östby, Jonas Allan; Chen, Ming

2009-01-01

By application of the CALPHAD method, a consistent set of thermodynamic model parameters is optimized for the oxide phases in the Co–Cr–O system. Cobalt chromium spinel is described as a normal spinel at room temperature and with cation redistribution at high temperature. All the solid oxide...... solution phases are described using the compound energy model, and the liquid phase is described using the two-sublattice model for ionic liquids. Calculated phase diagrams are presented, and values for the thermodynamic properties are compared with experimental data....

Thermodynamic and kinetic modelling: creep resistant materials

DEFF Research Database (Denmark)

Hald, John; Korcakova, L.; Danielsen, Hilmar Kjartansson

2008-01-01

The use of thermodynamic and kinetic modelling of microstructure evolution in materials exposed to high temperatures in power plants is demonstrated with two examples. Precipitate stability in martensitic 9–12%Cr steels is modelled including equilibrium phase stability, growth of Laves phase part...

A thermodynamically consistent quasi-particle model without temperature-dependent infinity of the vacuum zero point energy

International Nuclear Information System (INIS)

Cao Jing; Jiang Yu; Sun Weimin; Zong Hongshi

2012-01-01

In this Letter, an improved quasi-particle model is presented. Unlike the previous approach of establishing quasi-particle model, we introduce a classical background field (it is allowed to depend on the temperature) to deal with the infinity of thermal vacuum energy which exists in previous quasi-particle models. After taking into account the effect of this classical background field, the partition function of quasi-particle system can be made well-defined. Based on this and following the standard ensemble theory, we construct a thermodynamically consistent quasi-particle model without the need of any reformulation of statistical mechanics or thermodynamical consistency relation. As an application of our model, we employ it to the case of (2+1) flavor QGP at zero chemical potential and finite temperature and obtain a good fit to the recent lattice simulation results of Borsányi et al. A comparison of the result of our model with early calculations using other models is also presented. It is shown that our method is general and can be generalized to the case where the effective mass depends not only on the temperature but also on the chemical potential.

High-temperature granulites and supercontinents

Directory of Open Access Journals (Sweden)

J.L.R. Touret

2016-01-01

Full Text Available The formation of continents involves a combination of magmatic and metamorphic processes. These processes become indistinguishable at the crust-mantle interface, where the pressure-temperature (P-T conditions of (ultra high-temperature granulites and magmatic rocks are similar. Continents grow laterally, by magmatic activity above oceanic subduction zones (high-pressure metamorphic setting, and vertically by accumulation of mantle-derived magmas at the base of the crust (high-temperature metamorphic setting. Both events are separated from each other in time; the vertical accretion postdating lateral growth by several tens of millions of years. Fluid inclusion data indicate that during the high-temperature metamorphic episode the granulite lower crust is invaded by large amounts of low H2O-activity fluids including high-density CO2 and concentrated saline solutions (brines. These fluids are expelled from the lower crust to higher crustal levels at the end of the high-grade metamorphic event. The final amalgamation of supercontinents corresponds to episodes of ultra-high temperature metamorphism involving large-scale accumulation of these low-water activity fluids in the lower crust. This accumulation causes tectonic instability, which together with the heat input from the sub-continental lithospheric mantle, leads to the disruption of supercontinents. Thus, the fragmentation of a supercontinent is already programmed at the time of its amalgamation.

Thermodynamic properties of amphiphilic antidepressant drug citalopram HBr

International Nuclear Information System (INIS)

Usman, M.; Khan, A.

2010-01-01

Association characteristics of antidepressant during Citalopram hydrobromide in water Have been examined and its thermodynamic parameters have been calculated using tensiometery and conductometry. The critical micelle concentration (cmc) was determined by surface tension measurement at 30 deg. C and Surface activity was studied by measuring surface parameters i.e. surface pressure, JI, surface excess concentration, area per molecule of drug and standard Gibbs free energy of adsorption, delta G. The electrical conductivity was measured as a function of concentration at various temperatures and cmc was calculated in the temperature range 20-50 deg. C. Thermodynamic parameters i.e. standard free energy of micellization, delta G standard enthalpy of micellization, delta H/sub m/ and standard entropy of micellization, delta S/sub m/ were calculated from cmc value using closed association model. (author)

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.

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)

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

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 properties of potassium chloride aqueous solutions

Science.gov (United States)

Zezin, Denis; Driesner, Thomas

2017-04-01

Potassium chloride is a ubiquitous salt in natural fluids, being the second most abundant dissolved salt in many geological aqueous solutions after sodium chloride. It is a simple solute and strong electrolyte easily dissociating in water, however the thermodynamic properties of KCl aqueous solutions were never correlated with sufficient accuracy for a wide range of physicochemical conditions. In this communication we propose a set of parameters for a Pitzer-type model which allows calculation of all necessary thermodynamic properties of KCl solution, namely excess Gibbs free energy and derived activity coefficient, apparent molar enthalpy, heat capacity and volume, as well as osmotic coefficient and activity of water in solutions. The system KCl-water is one of the best studied aqueous systems containing electrolytes. Although extensive experimental data were collected for thermodynamic properties of these solutions over the years, the accurate volumetric data became available only recently, thus making possible a complete thermodynamic formulation including a pressure dependence of excess Gibbs free energy and derived properties of the KCl-water liquids. Our proposed model is intended for calculation of major thermodynamic properties of KCl aqueous solutions at temperatures ranging from freezing point of a solution to 623 K, pressures ranging from saturated water vapor up to 150 MPa, and concentrations up to the salt saturation. This parameterized model will be further implemented in geochemical software packages and can facilitate the calculation of aqueous equilibrium for reactive transport codes.

Iron corrosion in concentrated saline solutions at elevated T in high-level radioactive waste salt rock repositories. A thermodynamic study

Energy Technology Data Exchange (ETDEWEB)

Munoz, Andres G.; Moog, Helge C. [Gesellschaft fuer Anlagen und Reaktorsicherheit mbH (GRS), Braunschweig (Germany)

2015-07-01

Predictions of the evolution of the interfacial chemistry of corroding iron in high salinary milieus at temperatures of 25 C to 100 C based on an extended thermodynamic data basis for the system Fe(II)-Fe(III)-Na-K-Cl-Mg-Ca-SO{sub 4}-S-CO{sub 3}-H{sub 2} are presented. Future research directions are discussed.

High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation

International Nuclear Information System (INIS)

Wang Huanyou; Xu Hui; Wang Xianchun; Jiang Chunzhi

2009-01-01

The density function perturbation theory (DFPT) is employed to study the lattice dynamics and thermodynamic properties (with quasiharmonic approximation) of zinc-blende BN. First we discuss the structural properties and compare the phonon spectrum with available Raman scattering experiments. Thereafter using the calculated phonon dispersions we obtain the PTV equation of state from the free energy. Our results for the above properties are generally speaking in good agreement with experiments and with similar theoretical calculations. Owing to the anharmonic effect at high temperature, the calculated linear thermal expansion coefficients (CTE) are low to experimental data.

Thermodynamic study of residual heat from a high temperature nuclear reactor to analyze its viability in cogeneration processes; Estudio termodinamico del calor residual de un reactor nuclear de alta temperatura para analizar su viabilidad en procesos de cogeneracion

Energy Technology Data Exchange (ETDEWEB)

Santillan R, A.; Valle H, J.; Escalante, J. A., E-mail: santillanaura@gmail.com [Universidad Politecnica Metropolitana de Hidalgo, Boulevard acceso a Tolcayuca 1009, Ex-Hacienda San Javier, 43860 Tolcayuca, Hidalgo (Mexico)

2015-09-15

In this paper the thermodynamic study of a nuclear power plant of high temperature at gas turbine (GTHTR300) is presented for estimating the exploitable waste heat in a process of desalination of seawater. One of the most studied and viable sustainable energy for the production of electricity, without the emission of greenhouse gases, is the nuclear energy. The fourth generation nuclear power plants have greater advantages than those currently installed plants; these advantages have to do with security, increased efficiencies and feasibility to be coupled to electrical cogeneration processes. In this paper the thermodynamic study of a nuclear power plant type GTHTR300 is realized, which is selected by greater efficiencies and have optimal conditions for use in electrical cogeneration processes due to high operating temperatures, which are between 700 and 950 degrees Celsius. The aim of the study is to determine the heat losses and the work done at each stage of the system, determining where they are the greatest losses and analyzing in that processes can be taken advantage. Based on the study was appointed that most of the energy losses are in form of heat in the coolers and usually this is emitted into the atmosphere without being used. From the results a process of desalination of seawater as electrical cogeneration process is proposed. This paper contains a brief description of the operation of the nuclear power plant, focusing on operation conditions and thermodynamic characteristics for the implementation of electrical cogeneration process, a thermodynamic analysis based on mass and energy balance was developed. The results allow quantifying the losses of thermal energy and determining the optimal section for coupling of the reactor with the desalination process, seeking to have a great overall efficiency. (Author)

Thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure at high pressures and temperatures

International Nuclear Information System (INIS)

Sun Xiaowei; Liu Zijiang; Chen Qifeng; Chu Yandong; Wang Chengwei

2006-01-01

The thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure were estimated by using the constant temperature and pressure molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction at high pressures and temperatures. It is shown that the calculated thermodynamic parameters including linear thermal expansion coefficient, isothermal bulk modulus and its pressure derivative are in good agreement with the available experimental data and the latest theoretical results. At an extended pressure and temperature ranges, linear thermal expansion coefficient and isothermal bulk modus have also been predicted. The thermodynamic properties of ZnO with NaCl-type cubic structure are summarized in the pressure 0-150 GPa ranges and the temperature up to 3000 K

Thermodynamic compensation upon binding to exosite 1 and the active site of thrombin.

Science.gov (United States)

Treuheit, Nicholas A; Beach, Muneera A; Komives, Elizabeth A

2011-05-31

Several lines of experimental evidence including amide exchange and NMR suggest that ligands binding to thrombin cause reduced backbone dynamics. Binding of the covalent inhibitor dPhe-Pro-Arg chloromethyl ketone to the active site serine, as well as noncovalent binding of a fragment of the regulatory protein, thrombomodulin, to exosite 1 on the back side of the thrombin molecule both cause reduced dynamics. However, the reduced dynamics do not appear to be accompanied by significant conformational changes. In addition, binding of ligands to the active site does not change the affinity of thrombomodulin fragments binding to exosite 1; however, the thermodynamic coupling between exosite 1 and the active site has not been fully explored. We present isothermal titration calorimetry experiments that probe changes in enthalpy and entropy upon formation of binary ligand complexes. The approach relies on stringent thrombin preparation methods and on the use of dansyl-l-arginine-(3-methyl-1,5-pantanediyl)amide and a DNA aptamer as ligands with ideal thermodynamic signatures for binding to the active site and to exosite 1. Using this approach, the binding thermodynamic signatures of each ligand alone as well as the binding signatures of each ligand when the other binding site was occupied were measured. Different exosite 1 ligands with widely varied thermodynamic signatures cause a similar reduction in ΔH and a concomitantly lower entropy cost upon DAPA binding at the active site. The results suggest a general phenomenon of enthalpy-entropy compensation consistent with reduction of dynamics/increased folding of thrombin upon ligand binding to either the active site or exosite 1.

Thermodynamic behaviour of a coated conductor for currents above Ic

International Nuclear Information System (INIS)

Schwarz, M; Schacherer, Chr; Weiss, K-P; Jung, A

2008-01-01

Coated conductors are becoming more and more applicable. The temperature range below the critical value (T c ) or below the critical current (I c ) is well characterized. But for applications such as fault current limiters, which take advantage of the superconducting-to-normal transition, characterization beyond the superconducting regime is mandatory. Therefore, this work studies the thermodynamic behaviour of a coated conductor immersed in boiling liquid nitrogen which is driven by a sinusoidal over-current of up to more than five times I c . The temperature of the coated conductor exceeds 720 K without any significant degradation. To validate this current-induced high-temperature region, the resistance of the composite tape is measured from T c to 600 K. A thermodynamic and electrical model is conceptualized for calculating the temperature, developing as a function of time during over-currents. The calculated temperature fits well with the measured temperature

Thermodynamic investigation of the phase equilibrium boundary between TiO2 rutile and its α-PbO2-type high-pressure polymorph

Science.gov (United States)

Kojitani, Hiroshi; Yamazaki, Monami; Kojima, Meiko; Inaguma, Yoshiyuki; Mori, Daisuke; Akaogi, Masaki

2018-06-01

Heat capacity (C P) of rutile and α-PbO2 type TiO2 (TiO2-II) were measured by the differential scanning calorimetry and thermal relaxation method. Using the results, standard entropies at 1 atm and 298.15 K of rutile and TiO2-II were determined to be 50.04(4) and 46.54(2) J/mol K, respectively. Furthermore, thermal expansivity (α) determined by high-temperature X-ray diffraction measurement and mode Grüneisen parameters obtained by high-pressure Raman spectroscopy suggested the thermal Grüneisen parameter (γ th) for TiO2-II of 1.7(1). By applying the obtained low-temperature C P and γ th, the measured C P and α data of TiO2-II were extrapolated to higher temperature region using a lattice vibrational model calculation, as well as rutile. Internally consistent thermodynamic data sets of both rutile and TiO2-II assessed in this study were used to thermodynamically calculate the rutile‒TiO2-II phase equilibrium boundary. The most plausible boundary was obtained to be P (GPa) = 0.0074T (K) - 1.7. Our boundary suggests that the crystal growth of TiO2-II observed below 5.5 GPa and 900 K in previous studies advanced in its stability field. The phase boundary calculation also suggested small, exothermic phase transition enthalpy from rutile to TiO2-II at 1 atm and 298.15 K of - 0.5 to - 1.1 kJ/mol. This implies that the thermodynamic stability of rutile at 1 atm above room temperature is due to larger contribution of entropy term.

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

Quasiparticles and thermodynamical consistency

International Nuclear Information System (INIS)

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

2003-01-01

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

Critical currents and thermally activated flux motion in high-temperature superconductors

NARCIS (Netherlands)

Palstra, T.T.M.; Batlogg, B.; Dover, R.B. van; Schneemeyer, L.F.; Waszczak, J.V.

1989-01-01

We have measured the resistance below Tc of single crystals of the high-temperature superconductors Ba2YCu3O7 and Bi2.2Sr2Ca0.8Cu2O8+δ in magnetic fields up to 12 T. The resistive transition of both compounds is dominated by intrinsic dissipation which is thermally activated, resulting in an

The maximum temperature of a thermodynamic cycle effect on weight-dimensional characteristics of the NPP energy blocks with air cooling

International Nuclear Information System (INIS)

Bezborodov, Yu.A.; Bubnov, V.P.; Nesterenko, V.B.

1982-01-01

The cycle maximum temperature effect on the properties of individual apparatuses and total NPP energy blocks characteristics has been investigated. Air, nitrogen, helium and chemically reacting system N 2 O 4 +2NO+O 2 have been considered as coolants. The conducted investigations have shown that maximum temperature of thermodynamical cycle affects considerably both the weight-dimensional characteristics of individual elements of NPP and total characteristics of NPP energy block. Energy blocks of NPP with air cooling wherein dissociating nitrogen tetroxide is used as working body, have better indexes on the majority of characteristics in comparison with blocks with air, nitrogen and helium cooling. If technical restrictions are to be taken into account (thermal resistance of metals, coolant decomposition under high temperatures, etc.) then dissociating nitrogen tetroxide should be recommended as working body and maximum cycle temperature in the range from 500 up to 600 deg C

The finite-temperature thermodynamics of a trapped unitary Fermi gas within fractional exclusion statistics

International Nuclear Information System (INIS)

Qin Fang; Chen Jisheng

2010-01-01

We utilize the fractional exclusion statistics of the Haldane and Wu hypothesis to study the thermodynamics of a unitary Fermi gas trapped in a harmonic oscillator potential at ultra-low finite temperature. The entropy per particle as a function of the energy per particle and energy per particle versus rescaled temperature are numerically compared with the experimental data. The study shows that, except the chemical potential behaviour, there exists a reasonable consistency between the experimental measurement and theoretical attempt for the entropy and energy per particle. In the fractional exclusion statistics formalism, the behaviour of the isochore heat capacity for a trapped unitary Fermi gas is also analysed.

Thermodynamic Temperatures of the Triple Points of Mercury and Gallium and in the Interval 217 K to 303 K

OpenAIRE

Moldover, M. R.; Boyes, S. J.; Meyer, C. W.; Goodwin, A. R. H.

1999-01-01

We measured the acoustic resonance frequencies of an argon-filled spherical cavity and the microwave resonance frequencies of the same cavity when evacuated. The microwave data were used to deduce the thermal expansion of the cavity and the acoustic data were fitted to a temperature-pressure surface to deduce zero-pressure speed-of-sound ratios. The ratios determine (T?T 90), the difference between the Kelvin thermodynamic temperature T and the temperature on the International Temperature Sca...

Thermodynamics of negative absolute pressures

International Nuclear Information System (INIS)

Lukacs, B.; Martinas, K.

1984-03-01

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

Synthesis of nano-sized amorphous boron powders through active dilution self-propagating high-temperature synthesis method

Energy Technology Data Exchange (ETDEWEB)

Wang, Jilin [The State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Gu, Yunle [School of Material Science and Engineering, Wuhan Institute of Technology, Wuhan 430073 (China); Li, Zili [The State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Wang, Weimin, E-mail: wangwm@hotmail.com [The State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Fu, Zhengyi [The State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China)

2013-06-01

Graphical abstract: Nano-sized amorphous boron powders were synthesized by active dilution self-propagating high-temperature synthesis (SHS) method. The effects of endothermic reaction rate, the possible chemical reaction mechanism and active dilution model for synthesis of the product were also discussed. Highlights: ► Nano-sized amorphous boron powders were synthesized by active dilution self-propagating high-temperature synthesis method. ► The morphology, particle size and purity of the samples could be effectively controlled via changing the endothermic rate. ► The diluter KBH{sub 4} played an important role in active dilution synthesis of amorphous nano-sized boron powders. ► The active dilution method could be further popularized and become a common approach to prepare various inorganic materials. - Abstract: Nano-sized amorphous boron powders were synthesized by active dilution self-propagating high-temperature synthesis (SHS) method at temperatures ranging from 700 °C to 850 °C in a SHS furnace using Mg, B{sub 2}O{sub 3} and KBH{sub 4} as raw materials. Samples were characterized by X-ray powder diffraction (XRD), Laser particle size analyzer, Fourier transform infrared spectra (FTIR), X-ray energy dispersive spectroscopy (EDX), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and high-resolution transmission TEM (HRTEM). The boron powders demonstrated an average particle size of 50 nm with a purity of 95.64 wt.%. The diluter KBH{sub 4} played an important role in the active dilution synthesis of amorphous nano-sized boron powders. The effects of endothermic reaction rate, the possible chemical reaction mechanism and active dilution model for synthesis of the product were also discussed.

Synthesis of nano-sized amorphous boron powders through active dilution self-propagating high-temperature synthesis method

International Nuclear Information System (INIS)

Wang, Jilin; Gu, Yunle; Li, Zili; Wang, Weimin; Fu, Zhengyi

2013-01-01

Graphical abstract: Nano-sized amorphous boron powders were synthesized by active dilution self-propagating high-temperature synthesis (SHS) method. The effects of endothermic reaction rate, the possible chemical reaction mechanism and active dilution model for synthesis of the product were also discussed. Highlights: ► Nano-sized amorphous boron powders were synthesized by active dilution self-propagating high-temperature synthesis method. ► The morphology, particle size and purity of the samples could be effectively controlled via changing the endothermic rate. ► The diluter KBH 4 played an important role in active dilution synthesis of amorphous nano-sized boron powders. ► The active dilution method could be further popularized and become a common approach to prepare various inorganic materials. - Abstract: Nano-sized amorphous boron powders were synthesized by active dilution self-propagating high-temperature synthesis (SHS) method at temperatures ranging from 700 °C to 850 °C in a SHS furnace using Mg, B 2 O 3 and KBH 4 as raw materials. Samples were characterized by X-ray powder diffraction (XRD), Laser particle size analyzer, Fourier transform infrared spectra (FTIR), X-ray energy dispersive spectroscopy (EDX), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and high-resolution transmission TEM (HRTEM). The boron powders demonstrated an average particle size of 50 nm with a purity of 95.64 wt.%. The diluter KBH 4 played an important role in the active dilution synthesis of amorphous nano-sized boron powders. The effects of endothermic reaction rate, the possible chemical reaction mechanism and active dilution model for synthesis of the product were also discussed

Extremely low temperature behaviour of the thermodynamical properties of gaseous UF6 under an exact quantum approach

International Nuclear Information System (INIS)

Amarante, J.A.A. do.

1979-10-01

The thermodynamic functions of molecules of type XF 6 are calculated under an exact quantum-mechanical approach, which also yields general expressions valid for other types of molecules. The formalism is used to analyse the behavior of gaseous UF 6 at very low temperatures (around and below 1 0 K), where symmetry effects due to Pauli principle lead to results which are very markedly different from those obtained with the semi-classical approximation. It is shown that this approximation becomes sufficiently accurate only for temperatures about ten times the rotational temperature. (Author) [pt

Modeling the basic superconductor thermodynamical-statistical characteristics

International Nuclear Information System (INIS)

Palenskis, V.; Maknys, K.

1999-01-01

In accordance with the Landau second-order phase transition and other thermodynamical-statistical relations for superconductors, and using the energy gap as an order parameter in the electron free energy presentation, the fundamental characteristics of electrons, such as the free energy, the total energy, the energy gap, the entropy, and the heat capacity dependences on temperature were obtained. The obtained modeling results, in principle, well reflect the basic low- and high-temperature superconductor characteristics

Universal relation for size dependent thermodynamic properties of metallic nanoparticles.

Science.gov (United States)

Xiong, Shiyun; Qi, Weihong; Cheng, Yajuan; Huang, Baiyun; Wang, Mingpu; Li, Yejun

2011-06-14

The previous model on surface free energy has been extended to calculate size dependent thermodynamic properties (i.e., melting temperature, melting enthalpy, melting entropy, evaporation temperature, Curie temperature, Debye temperature and specific heat capacity) of nanoparticles. According to the quantitative calculation of size effects on the calculated thermodynamic properties, it is found that most thermodynamic properties of nanoparticles vary linearly with 1/D as a first approximation. In other words, the size dependent thermodynamic properties P(n) have the form of P(n) = P(b)(1 -K/D), in which P(b) is the corresponding bulk value and K is the material constant. This may be regarded as a scaling law for most of the size dependent thermodynamic properties for different materials. The present predictions are consistent literature values. This journal is © the Owner Societies 2011

Thermodynamic optimisation and analysis of four Kalina cycle layouts for high temperature applications

International Nuclear Information System (INIS)

Modi, Anish; Haglind, Fredrik

2015-01-01

The Kalina cycle has seen increased interest in the last few years as an efficient alternative to the conventional steam Rankine cycle. However, the available literature gives little information on the algorithms to solve or optimise this inherently complex cycle. This paper presents a detailed approach to solve and optimise a Kalina cycle for high temperature (a turbine inlet temperature of 500 °C) and high pressure (over 100 bar) applications using a computationally efficient solution algorithm. A central receiver solar thermal power plant with direct steam generation was considered as a case study. Four different layouts for the Kalina cycle based on the number and/or placement of the recuperators in the cycle were optimised and compared based on performance parameters such as the cycle efficiency and the cooling water requirement. The cycles were modelled in steady state and optimised with the maximisation of the cycle efficiency as the objective function. It is observed that the different cycle layouts result in different regions for the optimal value of the turbine inlet ammonia mass fraction. Out of the four compared layouts, the most complex layout KC1234 gives the highest efficiency. The cooling water requirement is closely related to the cycle efficiency, i.e., the better the efficiency, the lower is the cooling water requirement. - Highlights: • Detailed methodology for solving and optimising Kalina cycle for high temperature applications. • A central receiver solar thermal power plant with direct steam generation considered as a case study. • Four Kalina cycle layouts based on the placement of recuperators optimised and compared

Nonequilibrium thermodynamic models and applications to hydrogen plasma

International Nuclear Information System (INIS)

Cho, K.Y.

1988-01-01

A generalized multithermal equilibrium (GMTE) thermodynamic model is developed and presented with applications to hydrogen. A new chemical equilibrium equation for GMTE is obtained without the ensemble temperature concept, used by a previous MTE model. The effects of the GMTE model on the derivation and calculation of the thermodynamic, transport, and radiative properties are presented and significant differences from local thermal equilibrium (LTE) and two temperature model are discussed. When the electron translational temperature (T e ) is higher than the translational temperature of the heavy particles, the effects of hydrogen molecular species to the properties are significant at high T e compared with LTE results. The density variations of minor species are orders of magnitude with kinetic nonequilibrium at a constant electron temperature. A collisional-radiative model is also developed with the GMTE chemical equilibrium equation to study the effects of radiative transfer and the ambipolar diffusion on the population distribution of the excited atoms. The nonlocal radiative transfer effect is parameterized by an absorption factor, which is defined as a ratio of the absorbed intensity to the spontaneous emission coefficient

High-temperature enthalpies of plutonium monocarbide and plutonium sesquicarbide

International Nuclear Information System (INIS)

Oetting, F.L.

1979-01-01

The high-temperature enthalpies of plutonium monocarbide and plutonium sesquicarbide have been determined with a copper-block calorimeter of the isoperibol type. The experimental enthalpy data, which was measured relative to 298 K, covered the temperature range from 400 to 1500 K. The calculation of the temperature rise of the calorimeter takes into account the added heat evolution from the radioactive decay of the plutonium samples. These enthalpy results, combined with the heat capacity and entropy of the respective carbide at 298 K available from the literature, has made it possible to generate tables of thermodynamic functions for the plutonium carbides. The behavior of the heat capacity of both of the plutonium carbides, i.e., a relatively steep increase in the heat capacity as the temperature increases, may be attributed to a premelting effect with the formation of vacancies within the crystal lattice although a theoretical treatment of this phenomenon is not given

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.

Compositions, thermodynamic properties, and transport coefficients of high-temperature C5F10O mixed with CO2 and O2 as substitutes for SF6 to reduce global warming potential

OpenAIRE

Linlin Zhong; Mingzhe Rong; Xiaohua Wang; Junhui Wu; Guiquan Han; Guohui Han; Yanhui Lu; Aijun Yang; Yi Wu

2017-01-01

C5F10O has recently been found to be a very promising alternative to SF6. This paper is devoted to the investigation of compositions, thermodynamic properties, and transport coefficients of high-temperature C5F10O mixed with CO2 and O2. Firstly, the partition functions and enthalpies of formation for a few molecules (CxFy and CxFyO) which are likely to exist in the mixtures, are calculated based on the G4(MP2) theory. The isomers of the above molecules are selected according to their Gibbs en...

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.

Raman spectroscopic study of calcite III to aragonite transformation under high pressure and high temperature

Science.gov (United States)

Liu, Chuanjiang; Zheng, Haifei; Wang, Duojun

2017-10-01

In our study, a series of Raman experiments on the phase transition of calcite at high pressure and high temperature were investigated using a hydrothermal diamond anvil cell and Raman spectroscopy technique. It was found that calcite I transformed to calcite II and calcite III at pressures of 1.62 and 2.12 GPa and room temperature. With increasing temperature, the phase transition of calcite III to aragonite occurred. Aragonite was retained upon slowly cooling of the system, indicating that the transition of calcite III to aragonite was irreversible. Based on the available data, the phase boundary between calcite III and aragonite was determined by the following relation: P(GPa) = 0.013 × T(°C) + 1.22 (100°C ≤ T ≤ 170°C). It showed that the transition pressure linearly rose with increasing temperature. A better understanding of the stability of calcite III and aragonite is of great importance to further explore the thermodynamic behavior of carbonates and carbon cycling in the mantle.

Conductivity and thermodynamic characteristic of superionic transition in strontium chloride

International Nuclear Information System (INIS)

Voronin, B.M.; Prisyazhnyj, V.D.

1989-01-01

Electric conductivity of strontium polycrystalline chloride in the wide temperature range including melting point is measured. Reciprocally caused anomalous behaviour of kinetic and thermodynamic properties, which relates to peculiarities of salt transition to a superionic state is established in the region of high temperatures. Thermodynamic functions corresponding to crystal anion sublattice disordering are determined and characterized. Comparative analysis of data on strontium chloride and other structural-like salts testifies about step-by-step washing-out character of superionic transition, and the depth of transition (the degree of disordering) reached at melting points relates regularly to relative sizes of cations and anions in the fluorite lattice

Thermodynamic assessment of the rhodium-ruthenium-oxygen (Rh-Ru-O) system

Science.gov (United States)

Gossé, S.; Bordier, S.; Guéneau, C.; Brackx, E.; Domenger, R.; Rogez, J.

2018-03-01

Ruthenium (Ru) and rhodium (Rh) are abundant platinum-group metals formed during burn-up of nuclear fuels. Under normal operating conditions, Rh and Ru accumulate and predominantly form metallic precipitates with other fission products like Mo, Pd and Tc. In the framework of vitrification of high-level nuclear waste, these fission products are poorly soluble in molten glasses. They precipitate as metallic particles and oxide phases. Moreover, these Ru and Rh rich phases strongly depend on temperature and the oxygen fugacity of the glass melt. In case of severe accidental conditions with air ingress, oxidation of the Ru and Rh is possible. At low temperatures (T 1422 K for rhodium sesquioxide and T > 1815 K for ruthenium dioxide), they may decompose into (Rh)-FCC or (Ru)-HCP metallic phases and radiotoxic volatile gaseous species. A thermodynamic assessment of the Rh-Ru-O system will enable the prediction of: (1) the metallic and oxide phases that form during the vitrification of high-level nuclear wastes and (2) the release of volatile gaseous species during a severe accident. The Calphad method developed herein employs a thermodynamic approach in the investigation of the thermochemistry of rhodium and ruthenium at high temperatures. Current literature on the thermodynamic properties and phase diagram data enables preliminary thermodynamic assessments of the Rh-O and Ru-O systems. Additionally, select compositions in the ternary Rh-Ru-O system underwent experimental tests to complement data found in literature and to establish the phase equilibria in the ternary system.

Physico-Chemical Characterization of Carrageenan at Different Temperatures, Isolated from Hypnea musciformis from Karachi Coast Pakistan

Science.gov (United States)

Junaid Mahmood, Syed; Bi, Fatima; Taj, Noor; Seema; Farhan, M.; Shahid, M.; Azmat, Rafia; Uddin, Fahim

This study describe the basic tools like viscosity measurements and thermodynamic parameters of the polysaccharide isolated from Hypnea musciformis (red algae) of Karachi Coast (Pakistan) showed characteristics of κ-carrageenan. An IR spectrum showed a fairly sharp band at 1210, 1225 cm-1 corresponding to sulphate ester and is in accordance with the high sulphate content of κ-carrageenan. Viscosity measurements revealed a linear relationship with increase in concentration and decreased with the rise in temperature of aqueous solutions of κ-carrageenan. Thermodynamic parameters were determined by the change in viscosity data as a function of temperature and concentration. The free energy change of activation (Î'Gη) increased regularly as the concentration of aqueous κ-carrageenan increased, as well as rises in temperature. Higher values of free energy change of activation, (Î'Gη) showed the higher association of κ-carrageenan with water at given temperature. The values of entropy change of activation (Î'Sη) of viscous flow also increased with the increase in concentration and temperature of aqueous κ-carrageenan solution. The high negative values of entropy change of activation (Î'Sη) showed that the solution of κ-carrageenan was more ordered in initial state than the activated one.

Correlation of thermodynamics and grain growth kinetics in nanocrystalline metals

International Nuclear Information System (INIS)

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

2006-01-01

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

A cold-adapted endoglucanase from camel rumen with high catalytic activity at moderate and low temperatures: an anomaly of truly cold-adapted evolution in a mesophilic environment.

Science.gov (United States)

Khalili Ghadikolaei, Kamran; Gharechahi, Javad; Haghbeen, Kamahldin; Akbari Noghabi, Kambiz; Hosseini Salekdeh, Ghasem; Shahbani Zahiri, Hossein

2018-03-01

Endoglucanases are important enzymes in plant biomass degradation. They have current and potential applications in various industrial sectors including human and animal food processing, textile, paper, and renewable biofuel production. It is assumed that the cold-active endoglucanases, with high catalytic rates in moderate and cold temperatures, can improve the cost-effectiveness of industrial processes by lowering the need for heating and, thus, energy consumption. In this study, the endoglucanase CelCM3 was procured from a camel rumen metagenome via gene cloning and expression in Escherichia coli BL21 (DE3). The maximum activity of the enzyme on carboxymethyl cellulose (CMC) was obtained at pH 5 and 30 °C with a V max and K m of 339 U/mg and 2.57 mg/ml, respectively. The enzyme with an estimated low melting temperature of 45 °C and about 50% activity at 4 °C was identified to be cold-adapted. A thermodynamic analysis corroborated that CelCM3 with an activation energy (E a ), enthalpy of activation (ΔH), and Gibb's free energy (ΔG) of, respectively, 18.47 kJ mol -1 , 16.12 kJ mol -1 , and 56.09 kJ mol -1 is a cold-active endoglucanase. In addition, CelCM3 was tolerant of metal ions, non-ionic detergents, urea, and organic solvents. Given these interesting characteristics, CelCM3 shows promise to meet the requirements of industrial applications.

Design activity of IHI on the experimental multipurpose high temperature gas-cooled reactor

International Nuclear Information System (INIS)

1978-01-01

With conspicuous interest and attention paid by iron and steel manufacturing industries, the development of the multipurpose high temperature gas-cooled reactor, namely the process heat reactor has been energetically discussed in Japan. The experimental multipurpose high temperature gas-cooled reactor, planned by JAERI (the Japan Atomic Energy Research Institute), is now at the end of the adjustment design stage and about to enter the system synthesizing design stage. The design of the JAERI reactor as a pilot plant for process heat reactors that make possible the direct use of the heat, produced in the reactor, for other industrial uses was started in 1969, and has undergone several revisions up to now. The criticality of the JAERI reactor is expected to be realized before 1985 according to the presently published program. IHI has engaged in the developing work of HTGR (high temperature gas-cooled reactor) including VHTR (very high temperature gas-cooled reactor) for over seven years, producing several achievements. IHI has also participated in the JAERI project since 1973 with some other companies concerned in this field. The design activity of IHI in the development of the JAERI reactor is briefly presented in this paper. (auth.)

Equilibrium, kinetic and thermodynamic studies of uranium biosorption by calcium alginate beads

International Nuclear Information System (INIS)

Bai, Jing; Fan, Fangli; Wu, Xiaolei; Tian, Wei; Zhao, Liang; Yin, Xiaojie; Fan, Fuyou; Li, Zhan; Tian, Longlong; Wang, Yang; Qin, Zhi; Guo, Junsheng

2013-01-01

Calcium alginate beads are potential biosorbent for radionuclides removal as they contain carboxyl groups. However, until now limited information is available concerning the uptake behavior of uranium by this polymer gel, especially when sorption equilibrium, kinetics and thermodynamics are concerned. In present work, batch experiments were carried out to study the equilibrium, kinetics and thermodynamics of uranium sorption by calcium alginate beads. The effects of initial solution pH, sorbent amount, initial uranium concentration and temperature on uranium sorption were also investigated. The determined optimal conditions were: initial solution pH of 3.0, added sorbent amount of 40 mg, and uranium sorption capacity increased with increasing initial uranium concentration and temperature. Equilibrium data obtained under different temperatures were fitted better with Langmuir model than Freundlich model, uranium sorption was dominated by a monolayer way. The kinetic data can be well depicted by the pseudo-second-order kinetic model. The activation energy derived from Arrhenius equation was 30.0 kJ/mol and the sorption process had a chemical nature. Thermodynamic constants such as ΔH 0 , ΔS 0 and ΔG 0 were also evaluated, results of thermodynamic study showed that the sorption process was endothermic and spontaneous. -- Highlights: • Equilibrium, kinetics and thermodynamics of uranium sorption by CaAlg were studied. • Equilibrium studies show that Langmuir isotherm better fit with experimental data. • Pseudo-second-order kinetics model is found to be well depicting the kinetic data. • Thermodynamic study shows that the sorption process is endothermic and spontaneous

Thermodynamic calculation of the regions of stable existance of niobium nitride phases

International Nuclear Information System (INIS)

Chernyaev, V.V.; Mitrofanov, B.V.; Moiseev, G.K.; 6030000SU)

1987-01-01

Conditions of formation and stable existence of Nb 2 N and NbN niobium nitrides and the general picture of phase transformations in Nb-N system were determined in wide range of temperatures 1400-4000 K and pressures 10 -9 -10 MPa in result of thermodynamic analysis of Nb-N system using the program, realizing algorithm of total potential minimization. The sufficient nitrogen excess is necessary for formation of Nb 2 N and NbN especially. The temperature stability region and the temperature of NbN and Nb 2 N decomposition is shifted to high temperature region with pressure growth. Pressure region where niobium nitrides are stable, is shifted to high pressure region. The obtained calculation data correspond satisfactorily with experimental publication results. This testifies to possibility of using results of thermodynamic calculations for construction of p-T-diagrams of Nb-N system state

Thermodynamical and structural properties of solid surfaces in the high temperature range by molecular dynamics solution: evidence for a roughening transition on the F.C.C. {110} surface

International Nuclear Information System (INIS)

Rosato, Vittorio

1986-01-01

We have studied by Molecular Dynamics simulation the thermodynamical and structural properties of the {110} solid Argon surface as a function of temperature up to T m . The following results have been obtained: 1) the Arrhenius plot indicates that for T> 0.7 T m the defect creation becomes a nearly athermal process. The measured surface diffusion coefficients are very high and are comparable with those observed in the liquid state. 2) the long range order is preserved at least up to T= 0.94 T m . The thermal disorder is related to the onset of a roughening transition on that surface at T ≅ 0.7 T m . Surface layers are not melted in the whole range of temperature we have studied. Furthermore we have investigated the influence of constraints on the surface structure for the same model system previously used at T = 0.48 T m . We have shown that both temperature and constraints induce disorder on surface: for constraints corresponding to elastic deformations of -5 pc applied along the dense axis {110}, the surface structure results to be very similar to that obtained, without constraints, at a higher temperature (T = 0.68 T m ). The implications of our bindings in several areas of Materials Science are briefly discussed. (author) [fr

Adsorptive removal of phenol from aqueous solutions on activated carbon prepared from tobacco residues: Equilibrium, kinetics and thermodynamics

Energy Technology Data Exchange (ETDEWEB)

Kilic, Murat; Apaydin-Varol, Esin [Department of Chemical Engineering, Anadolu University, Eskisehir 26470 (Turkey); Puetuen, Ayse E., E-mail: aeputun@anadolu.edu.tr [Department of Chemical Engineering, Anadolu University, Eskisehir 26470 (Turkey)

2011-05-15

This study consists of producing high surface area activated carbon from tobacco residues by chemical activation and its behavior of phenol removal from aqueous solutions. K{sub 2}CO{sub 3} and KOH were used as chemical activation agents and three impregnation ratios (50, 75 and 100 wt.%) were applied on biomass. Maximum BET surface areas of activated carbons were obtained from impregnation with 75 wt.% of K{sub 2}CO{sub 3} and 75 wt.% of KOH as 1635 and 1474 m{sup 2}/g, respectively. Optimum adsorption conditions were determined as a function of pH, adsorbent dosage, initial phenol concentration, contact time and temperature of solution for phenol removal. To describe the equilibrium isotherms the experimental data were analyzed by the Langmuir, Freundlich, Dubinin-Radushkevich (D-R) and Temkin isotherm models. Pseudo-first order, pseudo-second order and intraparticle diffusion kinetic models were used to find out the kinetic parameters and mechanism of adsorption process. The thermodynamic parameters such as {Delta}G{sup o}, {Delta}H{sup o} and {Delta}S{sup o} were calculated for predicting the nature of adsorption. According to the experimental results, activated carbon prepared from tobacco residue seems to be an effective, low-cost and alternative adsorbent precursor for the removal of phenol from aqueous solutions.

Tables of thermodynamic properties of sodium

International Nuclear Information System (INIS)

Fink, J.K.

1982-06-01

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

The high-temperature helium test facility (HHV)

International Nuclear Information System (INIS)

Noack, G.; Weiskopf, H.

1977-03-01

The report describes the high-temperature helium test facility (HHV). Construction of this plant was started in 1972 by Messrs. BBC, Mannheim, on behalf of the Kernforschungsanlage Juelich. By the end of 1976, the construction work is in its last stage, so that the plant may start operation early in 1977. First of all, the cycle system and the arrangement of components are dealt with, followed by a discussion of individual components. Here, emphasis is laid on components typical for HHT systems, while conventional components are mentioned without further structural detail. The projected test programme for the HHV facility in phase IB of the HHT project is shortly dealt with. After this, the potential of this test facility with regard to the possible use of test components and to fluid- and thermodynamic boundary conditions is pointed out. With the unique potential the facility offers here, aspects of shortened service life at higher cycle temperatures do not remain disregarded. (orig./UA) [de

Branch-cut singularities in thermodynamics of Fermi liquid systems.

Science.gov (United States)

Shekhter, Arkady; Finkel'stein, Alexander M

2006-10-24

The recently measured spin susceptibility of the two-dimensional electron gas exhibits a strong dependence on temperature, which is incompatible with the standard Fermi liquid phenomenology. In this article, we show that the observed temperature behavior is inherent to ballistic two-dimensional electrons. Besides the single-particle and collective excitations, the thermodynamics of Fermi liquid systems includes effects of the branch-cut singularities originating from the edges of the continuum of pairs of quasiparticles. As a result of the rescattering induced by interactions, the branch-cut singularities generate nonanalyticities in the thermodynamic potential that reveal themselves in anomalous temperature dependences. Calculation of the spin susceptibility in such a situation requires a nonperturbative treatment of the interactions. As in high-energy physics, a mixture of the collective excitations and pairs of quasiparticles can effectively be described by a pole in the complex momentum plane. This analysis provides a natural explanation for the observed temperature dependence of the spin susceptibility, both in sign and in magnitude.

Understanding First Law of Thermodynamics through Activities

Science.gov (United States)

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

2018-01-01

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

Thermodynamic properties of minerals: Macroscopic and microscopic approaches

International Nuclear Information System (INIS)

Richet, P.; Gillet, P.; Fiquet, G.

1992-01-01

Thermodynamic modeling of experimental or natural-phase equilibria has become an integral part of petrology. In this respect, the isobaric heat capacity (C p ) has manifold importance. First, C p data constitute the basis of third-law determinations of the entropy of minerals. Second, these data are needed to calculate the variation with temperature of the entropy, the entropy, and the Gibbs free energy. As a result, it necessary to know accurately heat capacities when retrieving thermodynamic information from phase equilibria data, especially when trying to separate the effects of the enthalpies and entropies of transformation. In this paper, we broadly review the main empiricial and theoretical aspects of the heat capacity of minerals. We begin with a brief review of the three main techniques that are currently in use for determining heat capacities from 0 to 2000 K, namely, adiabatic, differential scanning (DSC), and drop colarimetry, paying attention to the experimental constraints that limit measurements to certain conditions. When minerals can be subjected at best to limited calorimetric measurements, either because of lack of gram-sized samples or of instability at high temperatures (as if often the case with high-pressure minerals), other ways have to be found for predicting standard entropies and high-temperature properties. The validity of empiricial methods of prediction of the heat capacity as a function of temperature and composition will thus be discussed

Black hole thermodynamics under the microscope

Science.gov (United States)

Falls, Kevin; Litim, Daniel F.

2014-04-01

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

Effect of the hydrophilic block length on the surface-active and micellar thermodynamic properties of oxyethylene-oxybutylene diblock copolymers in aqueous solution

International Nuclear Information System (INIS)

Khan, A.; Usman, M.; Siddiq, M.; Fatima, G.; Harrison, W.

2009-01-01

The effect of hydrophilic block length on the surface and micellar thermodynamic properties of aqueous solution of E/sub 40/B/sub 8/, E/sub 80/B/sub 8/ and E/sub 120/B/sub 8/ diblock copolymers, were studied by surface tension measurements over a wide concentration and temperature range; where E stands for an oxyethylene unit and B for an oxybutylene unit. Like conventional surfactants, two breaks (change in the slope) were observed in the surface tension vs logarithm of concentration curve for all the three copolymers. Surface tension measurements were used to estimate surface excess concentrations (r m), area per molecule at air/water interface a and thermodynamic parameters for all adsorption of the pre-micellar region in the temperature range 20 to 50 degree C. Likewise the critical micelle concentration, CMC and thermodynamic parameters for micellization were also calculated for the post-micellar solutions at all temperatures. For comparison the thermodynamic parameters of adsorption and micellization are discussed in detail. The impact of varying E-block length and temperature on all calculated parameters are also discussed. This study shows the importance of hydrophobic-hydrophilic-balance (HHB) of copolymers on various surface and micellar properties. (author)

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)

Critical fields in high temperature superconductors

International Nuclear Information System (INIS)

Finnemore, D.K.

1991-01-01

An analysis of various methods to obtain the critical fields of the high temperature superconductors from experimental data is undertaken in order to find definitions of these variables that are consistent with the models used to define them. Characteristic critical fields of H c1 , H c2 and H c that occur in the Ginsburg-Landau theory are difficult to determine experimentally in the high temperature superconductors because there are additional physical phenomena that obscure the results. The lower critical field is difficult to measure because there are flux pinning and surface barrier effects to flux entry; the upper critical field is difficult because fluctuation effects are large at this phase boundary; the thermodynamic critical field is difficult because fluctuations make it difficult to know the field where the magnetization integral should be terminated. In addition to these critical fields there are at least two other cross-over fields. There is the so called irreversibility line where the vortices transform from a rigid flux line lattice to a fluid lattice and there is a second cross-over field associated with the transition from the fluctuation to the Abrikosov vortex regime. The presence of these new physical effects may require new vocabulary

A thermodynamic evaluation on high pressure condenser of double effect absorption refrigeration system

International Nuclear Information System (INIS)

Yılmaz, İbrahim Halil; Saka, Kenan; Kaynakli, Omer

2016-01-01

One of the parameters affecting the COP of the absorption system can be considered as the thermal balance between the high pressure condenser (HPC) and the low pressure generator (LPG) since heat rejected from the HPC is utilized as an energy source by the LPG. Condensation of the water vapor in the HPC depends on the heat removal via the LPG. This circumstance is significant for making an appropriate design and a controllable system with high performance in practical applications. For this reason, a thermodynamic analysis for the HPC of a double effect series flow water/lithium bromide absorption refrigeration system was emphasized in this study. A simulation was developed to investigate the energy transfer between the HPC and LPG. The results show that the proper designation of the HPC temperature improves the COP and ECOP due its significant impact, and its value necessarily has to be higher than the outlet temperature of the LPG based on the operating scheme. Furthermore, the COP and ECOP of the absorption system can be raised in the range of 9.72–35.09% in case of 2 °C-temperature increment in the HPC under the described conditions to be applied. - Highlights: • Thermal balance in HPC/LPG unit of a double effect absorption system was studied. • A simulation program was developed and its outputs were validated. • A parametric study was conducted for a wide range of component temperatures. • Proper designation of the HPC temperature improves the COP and ECOP. • The system performance raised 9.72–35.09% by controlling the HPC temperature.

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

Fabrication of uranium-americium mixed oxide fuels: thermodynamical modeling and materials properties

International Nuclear Information System (INIS)

Prieur, D.

2011-01-01

Fuel irradiation in pressurized water reactors lead to the formation of fission products and minor actinides (Np, Am, Cm) which can be transmuted in fast neutrons reactors. In this context, the aim of this work was to study the fabrication conditions of the U 1-y Am y O 2+x fuels which exhibit particular thermodynamical properties requiring an accurate monitoring of the oxygen potential during the sintering step. For this reason, a thermodynamical model was developed to assess the optimum sintering conditions for these materials. From these calculations, U 1-y Am y O 2+x (y=0.10; 0.15; 0.20; 0.30) were sintered in two range of atmosphere. In hyper-stoichiometric conditions at low temperature, porous and multiphasic compounds are obtained whereas in reducing conditions at high temperature materials are dense and monophasic. XAFS analyses were performed in order to obtain additional experimental data for the thermodynamical modeling refinement. These characterizations also showed the reduction of Am(+IV) to Am(+III) and the partial oxidation of U(+IV) to U(+V) due to a charge compensation mechanism occurring during the sintering. Finally, taking into account the high - activity of Am, self-irradiation effects were studied for two types of microstructures and two Am contents (10 and 15%). For each composition, a lattice parameter increase was observed without structural change coupled with a macroscopic swelling of the pellet diameter up to 1.2% for the dense compounds and 0.6% for the tailored porosity materials. (author) [fr

Thermodynamic properties of vitamin B_9

International Nuclear Information System (INIS)

Knyazev, A.V.; Emel’yanenko, V.N.; Shipilova, A.S.; Lelet, M.I.; Gusarova, E.V.; Knyazeva, S.S.; Verevkin, S.P.

2016-01-01

Highlights: • Temperature dependence of heat capacity of vitamin B_9 has been measured by precision adiabatic vacuum calorimetry. • The thermodynamic functions of the vitamin B_9 have been determined for the range from T → 0 to 333 K. • The character of heterodynamics of structure was detected. • Enthalpy of combustion of the vitamin B_9 was measured using high-precision combustion calorimeter. - Abstract: In the present work temperature dependence of heat capacity of vitamin B_9 (folic acid dihydrate) has been measured for the first time in the range from (6 to 333) K by precision adiabatic vacuum calorimetry. Based on the experimental values, the thermodynamic functions of the vitamin B_9, namely, the heat capacity, enthalpy H°(T) − H°(0), entropy S°(T) − S°(0) and Gibbs function G°(T) − H°(0) have been determined for the range from T → (0 to 333) K. The value of the fractal dimension D in the function of multifractal generalization of Debye’s theory of the heat capacity of solids was estimated and the character of heterodynamics of structure was detected. Enthalpy of combustion (−8942.8 ± 7.5) kJ·mol"−"1 of the vitamin B_9 was measured for the first time using a high-precision combustion calorimeter. The standard molar enthalpy of formation in the crystalline state (−1821.0 ± 7.9) kJ·mol"−"1 of B_9 at 298.15 K was derived from the combustion experiments. Using a combination of the adiabatic and combustion calorimetry results, the thermodynamic functions of formation of the folic acid dihydrate at T = 298.15 K and p = 0.1 MPa have been calculated. The low-temperature X-ray diffraction was used for the determination of coefficients of thermal expansion.

Thermodynamics of Oligonucleotide Duplex Melting

Science.gov (United States)

Schreiber-Gosche, Sherrie; Edwards, Robert A.

2009-01-01

Melting temperatures of oligonucleotides are useful for a number of molecular biology applications, such as the polymerase chain reaction (PCR). Although melting temperatures are often calculated with simplistic empirical equations, application of thermodynamics provides more accurate melting temperatures and an opportunity for students to apply…

Thermo chemical calculations applied to the study of ceramic corrosion at high temperature - Steel-making applications; Apport de la thermodynamique a l'etude de la corrosion des ceramiques a haute temperature - Applications siderurgiques

Energy Technology Data Exchange (ETDEWEB)

Poirier, J. [Orleans Univ., Polytechnique, 45 (France); Centre National de la Recherche Scientifique (CNRS/CEMHTI), 45 - Orleans-la-Source (France)

2008-05-15

At high temperature, corrosion by gas, slag or metal is recognized in many cases as the essential degradation mode of ceramics. The reaction between the ceramic and the corrosive agent should be described taking into account both the kinetic aspects (rates and mechanisms of the reactions) and the thermodynamic aspects (equilibrium conditions). After a short description of the thermodynamic tools, we will show how some thermo chemical calculations, involving complex multi-component systems at high temperature, can be applied to explain some practical situations. Different examples, from steel making, will be considered: effects of composition changes upon the stability of the refractories and reactions of corrosion between the refractories, the gas and the liquid oxides. (author)

Calculation and analysis of thermodynamic relations for superconductors

International Nuclear Information System (INIS)

Nazarenko, A.B.

1989-01-01

The absorption coefficients of high-frequency and low-frequency sound have been calculated on the basis of the Ginzburg-Landau theory. This sound is a wave of periodic adiabatic bulk compressions and rarefactions of the frequency ω in an isotropic superconductor near the transition temperature. Thermodynamic relations have been obtained for abrupt changes in the physical quantities produced as a result of a transition from the normal state to the superconducting state. These relations are similar to the Ehrenfest relations. The above--mentioned thermodynamic quantities are compared with the published experimental results on YBa 2 Cu 3 O 7-δ . The experiments on the absorption of ultrasound in recently discovered superconductors mainformation on the phase transition type and thermodynamic relations for these superconductors, in particular, the T c -vs-dp curve. Similar calculations have been carried out for 2 He-transition experiments with ferromagnetic materials. The order parameter in the thermodynamic potential was assumed to be isotropic

Thermodynamics of micellization from heat-capacity measurements.

Science.gov (United States)

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

2014-06-23

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

Non-equilibrium thermodynamics in cells.

Science.gov (United States)

Jülicher, Frank; Grill, Stephan W; Salbreux, Guillaume

2018-03-15

We review the general hydrodynamic theory of active soft materials that is motivated in partic- ular by biological matter. We present basic concepts of irreversible thermodynamics of spatially extended multicomponent active systems. Starting from the rate of entropy production, we iden- tify conjugate thermodynamic fluxes and forces and present generic constitutive equations of polar active fluids and active gels. We also discuss angular momentum conservation which plays a role in the the physics of active chiral gels. The irreversible thermodynamics of active gels provides a general framework to discuss the physics that underlies a wide variety of biological processes in cells and in multicellular tissues. © 2018 IOP Publishing Ltd.

Kinetics and Thermodynamics of Sorption of 4-Nitrophenol on Activated Kaolinitic Clay and Jatropha Curcas Activated Carbon from Aqueous Solution

Directory of Open Access Journals (Sweden)

Samsudeen Olanrewaju Azeez

2016-06-01

Full Text Available Adsorption behaviour of 4-nitrophenol (4-NP on activated kaolinitic clay and Jatropha curcas activated carbon was investigated. The kaolinitic clay and Jatropha curcas were activated with 1 M HNO3 and 0.5 M NaOH respectively and were characterized by XRF, XRD, BET, SEM and FTIR techniques. The effects of processing parameters, such as initial 4-NP concentration, temperature, pH, contact time and adsorbent dosage on the adsorption process were investigated. The results obtained showed that Jatropha curcas activated carbon exhibited higher performance than activated kaolinitic clay for the removal of 4-nitrophenol from aqueous solution. Langmuir, Freundlich, Temkin and Dubinin-Radushkevich models were used to describe the adsorption isotherms. The adsorption data were best fitted with Freundlich model. The experimental data of the two adsorbate-adsorbent systems fitted very well with the pseudo-second order kinetic model with r2 values of 0.999 respectively. Adsorption thermodynamic parameters were also estimated. The results revealed that the adsorption of 4-nitrophenol onto both adsorbents were exothermic processes and spontaneous for Jatropha curcas activated carbon but non spontaneous for activated kaolinitic clay.

Kinetics and thermodynamics of sorption of 4-nitrophenol on activated kaolinitic clay and jatropha curcas activated carbon from aqueous solution

International Nuclear Information System (INIS)

Azeez, S.O.; Adekola, F.A.

2016-01-01

Adsorption behaviour of 4-nitrophenol (4-NP) on activated kaolinitic clay and Jatropha curcas activated carbon was investigated. The kaolinitic clay and Jatropha curcas were activated with 1 M HNO/sub 3/ and 0.5 M NaOH respectively and were characterized by XRF, XRD, BET, SEM and FTIR techniques. The effects of processing parameters, such as initial 4-NP concentration, temperature, pH, contact time and adsorbent dosage on the adsorption process were investigated. The results obtained showed that Jatropha curcas activated carbon exhibited higher performance than activated kaolinitic clay for the removal of 4-nitrophenol from aqueous solution. Langmuir, Freundlich, Temkin and Dubinin-Radushkevich models were used to describe the adsorption isotherms. The adsorption data were best fitted with Freundlich model. The experimental data of the two adsorbate-adsorbent systems fitted very well with the pseudosecond order kinetic model with r2 values of 0.999 respectively. Adsorption thermodynamic parameters were also estimated. The results revealed that the adsorption of 4-nitrophenol onto both adsorbents were exothermic processes and spontaneous for Jatropha curcas activated carbon but non spontaneous for activated kaolinitic clay. (author)

Electrochemical thermodynamic measurement system

Science.gov (United States)

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

2009-09-29

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

The elastic solid solution model for minerals at high pressures and temperatures

Science.gov (United States)

Myhill, R.

2018-02-01

Non-ideality in mineral solid solutions affects their elastic and thermodynamic properties, their thermobaric stability, and the equilibrium phase relations in multiphase assemblages. At a given composition and state of order, non-ideality in minerals is typically modelled via excesses in Gibbs free energy which are either constant or linear with respect to pressure and temperature. This approach has been extremely successful when modelling near-ideal solutions. However, when the lattice parameters of the solution endmembers differ significantly, extrapolations of thermodynamic properties to high pressures using these models may result in significant errors. In this paper, I investigate the effect of parameterising solution models in terms of the Helmholtz free energy, treating volume (or lattice parameters) rather than pressure as an independent variable. This approach has been previously applied to models of order-disorder, but the implications for the thermodynamics and elasticity of solid solutions have not been fully explored. Solid solution models based on the Helmholtz free energy are intuitive at a microscopic level, as they automatically include the energetic contribution from elastic deformation of the endmember lattices. A chemical contribution must also be included in such models, which arises from atomic exchange within the solution. Derivations are provided for the thermodynamic properties of n-endmember solutions. Examples of the use of the elastic model are presented for the alkali halides, pyroxene, garnet, and bridgmanite solid solutions. Elastic theory provides insights into the microscopic origins of non-ideality in a range of solutions, and can make accurate predictions of excess enthalpies, entropies, and volumes as a function of volume and temperature. In solutions where experimental data are sparse or contradictory, the Helmholtz free energy approach can be used to assess the magnitude of excess properties and their variation as a function

Phenol oxidation by mushroom waste extracts: a kinetic and thermodynamic study.

Science.gov (United States)

Pigatto, Gisele; Lodi, Alessandra; Aliakbarian, Bahar; Converti, Attilio; da Silva, Regildo Marcio Gonçalves; Palma, Mauri Sérgio Alves

2013-09-01

Tyrosinase activity of mushroom extracts was checked for their ability to degrade phenol. Phenol oxidation kinetics was investigated varying temperature from 10 to 60 °C and the initial values of pH, enzyme activity and phenol concentration in the ranges 4.5-8.5, 1.43-9.54 U/mL and 50-600 mg/L, respectively. Thermodynamic parameters of phenol oxidation and tyrosinase reversible inactivation were estimated. Tyrosinase thermostability was also investigated through residual activity tests after extracts exposition at 20-50 °C, whose results allowed exploring the thermodynamics of enzyme irreversible thermoinactivation. This study is the first attempt to separate the effects of reversible unfolding and irreversible denaturation of tyrosinase on its activity. Extracts were finally tested on a real oil mill wastewater. Copyright © 2013 Elsevier Ltd. All rights reserved.

Open Thermodynamic System Concept for Fluviokarst Underground Temperature and Discharge Flow Assessments

Science.gov (United States)

Machetel, P.; Yuen, D. A.

2012-12-01

In this work, we propose to use Open Thermodynamic System (OTS) frameworks to assess temperatures and discharges of underground flows in fluviokarstic systems. The theoretical formulation is built on the first and second laws of thermodynamics. However, such assumptions would require steady states in the Control Volume to cancel the heat exchanges between underground water and embedding rocks. This situation is obviously never perfectly reached in Nature where flow discharges and temperatures vary with rainfalls, recessions and seasonal or diurnal fluctuations. First, we will shortly show that the results of a pumping test campaign on the Cent-Font (Hérault, France) fluviokarst during summer 2005 are consistent with this theoretical approach. Second, we will present the theoretical formalism of the OTS framework that leads to equation systems involving the temperatures and/or the discharges of the underground and surface flows.Third, this approach will be applied to the white (2003) conceptual model of fluviokarst, and we will present the numerical model built to assess the applicability of these assumptions. The first order of the field hydrologic properties observed at the Cent-Fonts resurgence are well described by the calculations based on this OTS framework. If this agreement is necessary, it is not sufficient to validate the method. In order to test its applicability, the mixing process has been modelized as a cooling reaction in a Continuous Stirred Tank Reactor (CSTR) for which matrix and intrusive flows are introduced continuously while effluent water is recovered at the output. The enthalpy of the various flows is conserved except for the part that exchanges heat with the embedding rocks. However the numerical model shows that in the water saturated part of the CS, the matrix flow swepts heat by convective-advective processes while temporal heat fluctuations from intrusive flows cross the CV walls. The numerical model shows that the convective flow from

Combinatorial selection of a two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) monolayer as a high-activity nanocatalyst for CO oxidation

DEFF Research Database (Denmark)

Deng, Qingming; Wu, Tiantian; Chen, Guibin

2018-01-01

catalyzed by Sc-TCNQ (CO + O2* → OOCO*) can follow the LH mechanism with free energy barriers as low as 0.73 eV at 300 K. The second step of CO + O* → CO2 can occur with rather small energy barriers via either LH or ER mechanisms. The high activity of Sc-TCNQ can be attributed to its unique structural...... and thermodynamics of all the ten candidates (Sc-Zn), Sc-TCNQ is found to display the lowest activation energies and yield the highest catalytic activity for room temperature CO oxidation. Exploring the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms, we find that the rate-limiting step of CO oxidation...... and electronic features by possessing high stability, optimum adsorption energies with adsorbates, and fast reaction kinetics. These results have significant implications for the synthesis of two-dimensional single atom catalysis for CO oxidation with low-cost and high activity at low temperature....

Concise chemical thermodynamics

CERN Document Server

Peters, APH

2010-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2010-08-27

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

THERMODYNAMIC MODEL AND VISCOSITY OF SELECTED ZIRCONIA CONTAINING SILICATE GLASSES

Directory of Open Access Journals (Sweden)

MÁRIA CHROMČÍKOVÁ

2013-03-01

Full Text Available The compositional dependence of viscosity, and viscous flow activation energy of glasses with composition xNa2O∙(15-x K2O∙yCaO∙(10-yZnO∙zZrO2∙(75-zSiO2 (x = 0, 7.5, 15; y = 0, 5, 10; z = 0, 1, 3, 5, 7 was analyzed. The studied glasses were described by the thermodynamic model of Shakhmatkin and Vedishcheva considering the glass as an equilibrium ideal solution of species with stoichiometry given by the composition of stable crystalline phases of respective glass forming system. Viscosity-composition relationships were described by the regression approach considering the viscous flow activation energy and the particular isokome temperature as multilinear function of equilibrium molar amounts of system components. The classical approach where the mole fractions of individual oxides are considered as independent variables was compared with the thermodynamic model. On the basis of statistical analysis there was proved that the thermodynamic model is able to describe the composition property relationships with higher reliability. Moreover, due its better physical justification, thermodynamic model can be even used for predictive purposes.

Thermodynamic Analysis of Cast Irons Solidification With Various Types of Graphite

Directory of Open Access Journals (Sweden)

Elbel T.

2012-12-01

Full Text Available The contribution summarises the results of oxygen activity determinations, which were measured and registered continuously in castings from cast irons with various types of graphite. The results were used to find the relationship between two variables: natural logarithm of oxygen activities and reverse value of thermodynamic temperature 1 /T. Obtained regression lines were used to calculate oxygen activity at different temperatures, to calculate Gibbs free energy ΔG at the different temperatures and to calculate the single ΔG value for significant temperature of the graphite solidification. The results were processed by a statistical analysis of data files for the different types of graphite with flake, vermicular and spheroidal graphite. Each material has its proper typical oxygen activities range and individual temperature function of Gibbs free energy for analysing and governing casting quality.

ARCHER Project: Progress on Material and component activities for the Advanced High Temperature Reactor

International Nuclear Information System (INIS)

Buckthorpe, D.E.

2014-01-01

The ARCHER (Advanced High-Temperature Reactors for Cogeneration of Heat and Electricity R&D) integrated project is a four year project which was started in 2011 as part of the European Commission 7th Framework Programme (FP7) to perform High Temperature Reactor technology R&D in support of reactor demonstration. The project consortium encompasses conventional and Nuclear Industry, Utilities, Technical Support Organizations, Research & Development Organizations and Academia. The activities involved contribute to the Generation IV (GIF) International Forum and collaborate with related projects in the US, China, Japan, and the Republic of Korea in cooperation with IAEA and ISTC. This paper addresses the progress of the work on ARCHER materials and component activities since the start of the project and underlines some of the main conclusions reached. (author)

Thermodynamic Presynthetic Considerations for Ring-Opening Polymerization.

Science.gov (United States)

Olsén, Peter; Odelius, Karin; Albertsson, Ann-Christine

2016-03-14

The need for polymers for high-end applications, coupled with the desire to mimic nature's macromolecular machinery fuels the development of innovative synthetic strategies every year. The recently acquired macromolecular-synthetic tools increase the precision and enable the synthesis of polymers with high control and low dispersity. However, regardless of the specificity, the polymerization behavior is highly dependent on the monomeric structure. This is particularly true for the ring-opening polymerization of lactones, in which the ring size and degree of substitution highly influence the polymer formation properties. In other words, there are two important factors to contemplate when considering the particular polymerization behavior of a specific monomer: catalytic specificity and thermodynamic equilibrium behavior. This perspective focuses on the latter and undertakes a holistic approach among the different lactones with regard to the equilibrium thermodynamic polymerization behavior and its relation to polymer synthesis. This is summarized in a monomeric overview diagram that acts as a presynthetic directional cursor for synthesizing highly specific macromolecules; the means by which monomer equilibrium conversion relates to starting temperature, concentration, ring size, degree of substitution, and its implications for polymerization behavior are discussed. These discussions emphasize the importance of considering not only the catalytic system but also the monomer size and structure relations to thermodynamic equilibrium behavior. The thermodynamic equilibrium behavior relation with a monomer structure offers an additional layer of complexity to our molecular toolbox and, if it is harnessed accordingly, enables a powerful route to both monomer formation and intentional macromolecular design.

High-temperature reactors. Activities in France on the steam cycle HTR

International Nuclear Information System (INIS)

Lacoste Lareymondie, de; Guennec, N.; Rastoin, J.

1975-01-01

Although French activities cover all the possibilities of high-temperature reactors the effort of the last few years has been concentrated on the steam cycle electricity-generating version. This work, closely coordinated with that of General Atomic in application of agreements settled in 1972 and 1973, was devoted to engineering as a result of the assimilation of American technique by French industry and to research and development owing to the joint CEA and GA programme. After an examination of these two centers of activity the reasons which will lead to a closer collaboratin among the European partners of General Atomic are expressed in conclusion [fr

Thermodynamics of an accelerated expanding universe

International Nuclear Information System (INIS)

Wang Bin; Gong Yungui; Abdalla, Elcio

2006-01-01

We investigate the laws of thermodynamics in an accelerating universe driven by dark energy with a time-dependent equation of state. In the case we consider that the physically relevant part of the Universe is that enveloped by the dynamical apparent horizon, we have shown that both the first law and second law of thermodynamics are satisfied. On the other hand, if the boundary of the Universe is considered to be the cosmological event horizon the thermodynamical description based on the definitions of boundary entropy and temperature breaks down. No parameter redefinition can rescue the thermodynamics laws from such a fate, rendering the cosmological event horizon unphysical from the point of view of the laws of thermodynamics

Predicting Microstructure Development During HighTemperature Nitriding of Martensitic Stainless SteelsUsing Thermodynamic Modeling

OpenAIRE

Tschiptschin, André Paulo

2002-01-01

Thermodynamic calculations of the Fe-Cr-N System in the region of the Gas Phase Equilibria have been compared with experimental results of maximum nitrogen absorption during nitriding of two Martensitic Stainless Steels (a 6 mm thick sheet of AISI 410S steel and green powder compacts of AISI 434L steel) under N2 atmospheres. The calculations have been performed combining the Fe-Cr-N System description contained in the SGTE Solid Solution Database and the gas phase for the N System contained i...

Creep of crystals: High-temperature deformation processes in metals, ceramics and minerals

Science.gov (United States)

Poirier, J. P.

An introductory text describing high-temperature deformation processes in metals, ceramics, and minerals is presented. Among the specific topics discussed are: the mechanical aspects of crystal deformation; lattice defects; and phenomenological and thermodynamical analysis of quasi-steady-state creep. Consideration is also given to: dislocation creep models; the effect of hydrostatic pressure on deformation; creep polygonization; and dynamic recrystallization. The status of experimental techniques for the study of transformation plasticity in crystals is also discussed.

Thermodynamics of aqueous carbonate solutions including mixtures of sodium carbonate, bicarbonate, and chloride

Energy Technology Data Exchange (ETDEWEB)

Peiper, J.C.; Pitzer, K.S.

1982-01-01

Recently the authors examined electrochemical-cell data leading to values of the activity coefficient for aqueous sodium bicarbonate. Since that preliminary analysis, new experimental measurements have been published which contribute significantly to the overall thermodynamic understanding of (sodium carbonate + sodium bicarbonate + carbonic acid). In this more extensive examination we consider a wide variety of measurements leading to activity coefficients of Na/sub 2/CO/sub 3/ and NaHCO/sub 3/ from 273 to 323 K and to relative molar enthalpies and heat capacities at 298.15 K. Tables of thermodynamic quantities at selected temperatures are included. 47 references, 2 figures, 6 tables.

Thermodynamics and Kinetics of Silicate Vaporization

Science.gov (United States)

Jacobson, Nathan S.; Costa, Gustavo C. C.

2015-01-01

Silicates are a common class of materials that are often exposed to high temperatures. The behavior of these materials needs to be understood for applications as high temperature coatings in material science as well as the constituents of lava for geological considerations. The vaporization behavior of these materials is an important aspect of their high temperature behavior and it also provides fundamental thermodynamic data. The application of Knudsen effusion mass spectrometry (KEMS) to silicates is discussed. There are several special considerations for silicates. The first is selection of an appropriate cell material, which is either nearly inert or has well-understood interactions with the silicate. The second consideration is proper measurement of the low vapor pressures. This can be circumvented by using a reducing agent to boost the vapor pressure without changing the solid composition or by working at very high temperatures. The third consideration deals with kinetic barriers to vaporization. The measurement of these barriers, as encompassed in a vaporization coefficient, is discussed. Current measured data of rare earth silicates for high temperature coating applications are discussed. In addition, data on magnesium-iron-silicates (olivine) are presented and discussed.

Characteristics, kinetics and thermodynamics of Congo Red bio sorption by activated sulfidogenic sludge from an aqueous solution

International Nuclear Information System (INIS)

Rasool, K.; Lee, D. S.

2015-01-01

The kinetics and thermodynamics of the bio sorption of textile dye Congo Red on anaerobic activated sulfidogenic sludge were examined. The influence of different adsorption parameters such as p H, temperature, contact time and initial dye concentrations on the bio sorption capacity was also investigated. The sulfidogenic sludge showed a maximum bio sorption density of 238.90 mg dye/g cell for Congo Red at an initial dye concentration of 1,000 mg/L, p H 3.5 and 22 C, which is higher than that of many other adsorbents reported in the literature. The bio sorption processes obeyed the Langmuir isotherm and exhibited pseudo-second-order rate kinetics. The thermodynamic parameters indicated the spontaneous and exothermic nature of Congo Red bio sorption. The Fourier transform infrared spectra revealed the dye interaction with the biomass. Scanning electron microscopy showed significant changes in the surface morphology of the sludge after dye bio sorption. These results showed that sulfidogenic sludge biomass is an attractive alternative low-cost bio sorbent for the removal of the dye from aqueous media.

The zero-action hypothesis and high-temperature thermodynamics in the heterotic superstring theory

Science.gov (United States)

Pollock, M. D.

2005-07-01

The effective action S for the Einstein theory of gravity coupled to massless scalar fields phi, spinor fields ψ and gauge vector fields Fij describing radiation, so that FijFij = 0, vanishes identically after substitution from the classical equations of motion, thus allowing a perfect fluid for which the energy density ρ and pressure p = (γ - 1)ρ are related by values of the adiabatic index throughout the range 4/3 high-temperature limit T Gt TH, after Euclideanizing the time coordinate, where TH is the Hagedorn temperature. The response of the action to the operators T, C and P is also discussed, T-invariance requiring γ = 2 and hence S = 0, and P-invariance requiring S = 0, showing that the zero-action hypothesis can be understood in terms of these discrete symmetries.

Thermodynamic properties of liquid silver-antimony alloys determined from emf measurements

International Nuclear Information System (INIS)

Krzyzak, Agnieszka; Fitzner, Krzysztof

2004-01-01

The thermodynamic properties of the liquid Ag-Sb alloys were determined using solid oxide galvanic cells with zirconia electrolyte. The emfs of the cells:Ag x Sb (1-x), Sb 2 O 3 /O 2- /airwere measured in the temperatures range 950-1100K in the whole range of the alloy compositions.First, the Gibbs free energy of formation of liquid Sb 2 O 3 from pure elements was derived:ΔG o f(Sb2O3) (J/mol)=-687100+243.23T.Next, the activities of antimony were measured as a function of the alloy compositions, x. Redlich-Kister polynomial expansion was used to describe the thermodynamic properties of the liquid phase. From the model equations the limiting value of the logarithm of activity coefficient of antimony in silver was obtained as a function of temperature:lnγ Sb 0 =-3812.5/T+0.4112.The obtained results were compared with the experimental values reported in the literature

Thermodynamic properties by Equation of state of liquid sodium under pressure

Science.gov (United States)

Li, Huaming; Sun, Yongli; Zhang, Xiaoxiao; Li, Mo

Isothermal bulk modulus, molar volume and speed of sound of molten sodium are calculated through an equation of state of a power law form within good precision as compared with the experimental data. The calculated internal energy data show the minimum along the isothermal lines as the previous result but with slightly larger values. The calculated values of isobaric heat capacity show the unexpected minimum in the isothermal compression. The temperature and pressure derivative of various thermodynamic quantities in liquid Sodium are derived. It is discussed about the contribution from entropy to the temperature and pressure derivative of isothermal bulk modulus. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid Sodium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. By comparison with the results from experimental measurements and quasi-thermodynamic theory, the calculated values are found to be very close at melting point at ambient condition. Furthermore, several other thermodynamic quantities are also presented. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 11204200.

Kinetics and thermodynamics of β-carotene and chlorophyll adsorption onto acid-activated bentonite from Xinjiang in xylene solution

International Nuclear Information System (INIS)

Wu Zhansheng; Li Chun

2009-01-01

The kinetics and thermodynamics of β-carotene and chlorophyll adsorption from xylene solution onto acid-activated bentonite (AAB) within the temperature range 65-95 deg. C were investigated. Adsorption of β-carotene was described well with the Langmuir isotherm, whereas chlorophyll adsorption was determined well with the Freundlich isotherm, and the experimental data on chlorophyll adsorption were also fitted by the Langmuir isotherm to a certain extent, as reflected by correlation coefficients (R 2 ) over 0.9865. In addition, the adsorption of β-carotene and chlorophyll onto AAB are favorable. The pseudo-second-order model was found to explain the kinetics of adsorption of both pigments more effectively. Increase of temperature enhanced the adsorption rate and equilibrium adsorption capacity of β-carotene and chlorophyll on AAB. The activation energy for the sorption of β-carotene and chlorophyll on AAB was 19.808 kJ/mol and 16.475 kJ/mol, respectively. The thermodynamic parameters ΔH θ , ΔS θ and ΔG θ , computed from K F of the adsorption isotherm constant, were 21.766 kJ/mol, 92.244 J/K mol and -9.554 kJ/mol respectively for the adsorption of β-carotene on AAB at 65 deg. C, and for adsorption of chlorophyll on AAB at 65 deg. C were 31.051 kJ/mol, 93.549 J/K mol and -0.729 kJ/mol, respectively. The adsorption of β-carotene and chlorophyll in xylene solution on AAB was a spontaneous and endothermic process with increasing in the randomness at the solid-solution interface.

Physical-chemical and technological aspects of the preparation of think layers of the high temperature superconductors Bi-Sr-Ca-Cu-O by method of metal organic vapour phase epitaxy

International Nuclear Information System (INIS)

Stejskal, J.; Nevriva, M.; Leitner, J.

1995-01-01

The method of metal organic vapour phase epitaxy (MO VPE) was used for preparation of think layers of the high temperature superconductors Bi-Sr-Ca-Cu-O. The suitable chemical precursors (β-diketonates) on the literature data and of the own thermodynamic calculations were selected. The optimal thermodynamic data and thermodynamic stability of the prepared samples were determined

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.

Knudsen thermogravimetry approach to the thermodynamics of aqueous solutions

International Nuclear Information System (INIS)

Schiraldi, Alberto; Signorelli, Marco; Fessas, Dimitrios

2013-01-01

Highlights: ► Knudsen cells were designed to replace standard TG pans for desorption experiments. ► The Knudsen effusion data allow determination of water activity of aqueous solutions. ► This methods can replace the traditional isopiestic approach for aqueous solutions. ► The Gibbs–Duhem relationship was used to fit the experimental data. -- Abstract: The use of isothermal TGA with Knudsen-like cells allows determination of the thermodynamic activity of water, a W . The typical experiment implies a slow dehydration of the aqueous solution at constant temperature in dynamic vacuum conditions. The method is alternative to the classical isopiestic approach and offers the advantage of a continuous record on increasing the solute concentration. These data can be directly treated according to the classical thermodynamic relationships drawn from the Gibbs–Duhem expression to evaluate the activity and osmotic coefficient of the aqueous solutions of electrolytes and non-electrolytes, and, in the case of electrolytes, allow determination of solubility of the solute. Discrepancies with respect to the literature data are observed when the viscosity of the systems becomes too high, as in the case of sugars with a very large solubility. Such a mismatch may however be accounted for either slowing the dehydration rate with use of a narrower Knudsen orifice, or correcting the experimental a W with a calibration curve. The same approach can be applied to non-aqueous solutions

Renormalization effects and phonon density of states in high temperature superconductors

Directory of Open Access Journals (Sweden)

Vinod Ashokan

2013-02-01

Full Text Available Using the versatile double time thermodynamic Green's function approach based on many body theory the renormalized frequencies, phonon energy line widths, shifts and phonon density of states (PDOS are investigated via a newly formulated Hamiltonian (does not include BCS type Hamiltonian that includes the effects of electron-phonon, anharmonicities and that of isotopic impurities. The automatic appearance of pairons, temperature, impurity and electron-phonon coupling of renormalized frequencies, widths, shifts and PDOS emerges as a characteristic feature of present theory. The numerical investigations on PDOS for the YBa2Cu3O7 − δ crystal predicts several new feature of high temperature superconductors (HTS and agreements with experimental observations.

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

Thermodynamics of aqueous methyldiethanolamine (MDEA) and methyldiethanolammonium chloride (MDEAH+Cl-) over a wide range of temperature and pressure: Apparent molar volumes, heat capacities, and isothermal compressibilities