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Results for “THERMODYNAMICS”
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Global hyperon polarization at local thermodynamic equilibrium with vorticity, magnetic field, and feed-down
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Microscopic description of thermodynamic volume in extended black hole thermodynamics
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Thermodynamic Measurement of Angular Anisotropy at the Hidden Order Transition of URu 2 Si 2
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Structural and thermodynamic basis of the inhibition of Leishmania major farnesyl diphosphate synthase by nitrogen-containing bisphosphonates
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Experiments and Thermodynamic Modeling of Chukanovite (Fe2(OH)2CO3) to High Ionic Strengths.
Abstract not provided.
Manganese carbonate formation from amorphous and nanocrystalline precursors: Thermodynamics and geochemical relevance
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The thermodynamic properties of oxygen and nitrogen. Part 1: Thermodynamic properties of nitrogen from 115 R to 3500 R with pressures to 150000 psia
An equation of state is presented for liquid and gaseous nitrogen for temperatures from 115 R to 3500 R and pressures to 150,000 psia. All of the pressure-density-temperature data available from the published literature have been reviewed, and appropriate corrections have been identified and applied to bring experimental temperatures into accord with the International Practical Temperature Scale of 1968. Comparisons of property values calculated from the equation of state to measured values are included to illustrate the accuracy of the equation in representing the data. The coefficients of the equation of state were determined by a weighted least squares fit to selected published data and, simultaneously, to constant volume data determined by corresponding states analysis from oxygen data, and to data which define the phase equilibrium criteria for the saturated liquid and saturated vapor. The methods of weighting the various data for simultaneous fitting are presented and discussed. The equation of state is estimated to be accurate to within 0.5 percent in the liquid region, to within 0.1 percent for supercritical isotherms up to 15,000 psia, and to within 0.3 percent from 15,000 to 150,000 psia.
The thermodynamic properties of oxygen and nitrogen. Part 2: Thermodynamic properties of oxygen from 100 R to 600 R with pressure to 5000 psia
An equation of state is presented for liquid and gaseous oxygen for temperatures from 100 R to 600 R and pressures to 5000 psia. The pressure-density-temperature data available from the published literature have been reviewed, and appropriate corrections have been applied to bring experimental temperatures into accord with the International Practical Temperature Scale of 1968. Representative comparisons of property values calculated from the equation of state to measured values are included to illustrate the accuracy of the equation of state. The coefficients of the equation of state were determined by a weighted least squares fit to selected published data, and simultaneously to isochoric heat capacity data, and to data which define the phase equilibrium for the saturated liquid and saturated vapor. The equation of state is estimated to be accurate for the liquid to within 0.1 percent in density, to within 0.2 percent for the vapor below the critical temperature and for states above the critical temperatures to 250 K, and within 0.1 percent for supercritical states at temperatures from 250 K to 300 K. The vapor pressure equation is accurate to within + or - 0.01 K between the triple point and the critical point.
Contact symmetries and Hamiltonian thermodynamics
It has been shown that contact geometry is the proper framework underlying classical thermodynamics and that thermodynamic fluctuations are captured by an additional metric structure related to Fisher’s Information Matrix. In this work we analyse several unaddressed aspects about the application of contact and metric geometry to thermodynamics. We consider here the Thermodynamic Phase Space and start by investigating the role of gauge transformations and Legendre symmetries for metric contact manifolds and their significance in thermodynamics. Then we present a novel mathematical characterization of first order phase transitions as equilibrium processes on the Thermodynamic Phase Space for which the Legendre symmetry is broken. Moreover, we use contact Hamiltonian dynamics to represent thermodynamic processes in a way that resembles the classical Hamiltonian formulation of conservative mechanics and we show that the relevant Hamiltonian coincides with the irreversible entropy production along thermodynamic processes. Therefore, we use such property to give a geometric definition of thermodynamically admissible fluctuations according to the Second Law of thermodynamics. Finally, we show that the length of a curve describing a thermodynamic process measures its entropy production.
Computational thermodynamics and its applications
Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or un- stable, when interacting with the surroundings. In this overview, fundamentals of thermodynamics are briefly reviewed through the combination of first and second laws of thermodynamics for open and nonequilibrium systems to demonstrate that the reversible equilibrium and irreversible nonequilibrium thermodynamics can be integrated to enhance the power and utilities of thermodynamics. The recent progresses in computational thermodynamics, the remaining challenges, and potential impacts in broad scientific fields are discussed here. It is shown that computational thermodynamics enables the modeling of thermodynamics of a state as a function of both external and internal variables and quantitative calculations of a broad range of properties of a multicomponent system in terms of first and second derivatives of energy, including not only equilibrium states when there are no driving forces for any internal processes and but also non-equilibrium states with driving forces for internal processes. Consequently, external constraints such as fixed strain and internal degree of freedoms such as ordering and defects can be described in a coherent framework and applied to materials design. Furthermore, two important but largely overlooked aspects in thermodynamics will be discussed, i.e. the rigorous application of statistical thermodynamics with the probability of configurations and their contributions to system properties, and the applications of second derivatives of energy with respect to either two extensive variables or two potentials or a mixture of them in terms of understanding and predicting emergent behaviors, critical phenomena, kinetic coefficients, and mechanical properties.
Extended quasilocal Thermodynamics of Schwarzchild–anti de Sitter black holes
Highlights: •A Hamiltonian approach to the quasilocal SAdS Thermodynamics is introduced. •The cosmological constant is considered a function on phase space. •The quasilocal SAdS Thermodynamics is extended. •A new equation of state for the quasilocal SAdS Thermodynamics is constructed. •The role of homogeneity and stability in the SAdS Thermodynamics is studied. -- Abstract: In this work we study a homogeneous and quasilocal Thermodynamics associated to the Schwarzschild–anti de Sitter black hole. The usual thermodynamic description is extended within a Hamiltonian approach with the introduction of the cosmological constant in the thermodynamic phase space. The macroscopic treatment presented is consistent in as much as it respects the laws of black hole Thermodynamics and accepts the introduction of any thermodynamic potential. We are able to construct new equations of state that characterize the Thermodynamics. Novel phenomena can be expected from the proposed setup.
Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives
Thermodynamics is a science concerning the state of a system, whether it is stable, metastable, or unstable, when interacting with its surroundings. The combined law of thermodynamics derived by Gibbs about 150 years ago laid the foundation of thermodynamics. In Gibbs combined law, the entropy production due to internal processes was not included, and the 2nd law was thus practically removed from the Gibbs combined law, so it is only applicable to systems under equilibrium, thus commonly termed as equilibrium or Gibbs thermodynamics. Gibbs further derived the classical statistical thermodynamics in terms of the probability of configurations in a system in the later 1800's and early 1900's. With the quantum mechanics (QM) developed in 1920's, the QM-based statistical thermodynamics was established and connected to classical statistical thermodynamics at the classical limit as shown by Landau in the 1940's. In 1960's the development of density functional theory (DFT) by Kohn and co-workers enabled the QM prediction of properties of the ground state of a system. On the other hand, the entropy production due to internal processes in non-equilibrium systems was studied separately by Onsager in 1930's and Prigogine and co-workers in the 1950's. In 1960's to 1970's the digitization of thermodynamics was developed by Kaufman in the framework of the CALculation of PHAse Diagrams (CALPHAD) modeling of individual phases with internal degrees of freedom. CALPHAD modeling of thermodynamics and atomic transport properties has enabled computational design of complex materials in the last 50 years. Our recently termed zentropy theory integrates DFT and statistical mechanics through the replacement of the internal energy of each individual configuration by its DFT-predicted free energy. The zentropy theory is capable of accurately predicting the free energy of individual phases, transition temperatures and properties of magnetic and ferroelectric materials with free energies of individual configurations solely from DFT-based calculations and without fitting parameters, and is being tested for other phenomena including superconductivity, quantum criticality, and black holes. Those predictions include the singularity at critical points with divergence of physical properties, negative thermal expansion, and the strongly correlated physics. Furthermore, those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of the materials genome®. This has the potential to shift the paradigm of CALPHAD modeling from being heavily dependent on experimental inputs to becoming fully predictive with inputs solely from DFT-based calculations and machine learning models built on those calculations and existing experimental data through newly developed and future open-source tools. Furthermore, through the combined law of thermodynamics including the internal entropy production, it is shown that the kinetic coefficient matrix of independent internal processes is diagonal with respect to the conjugate potentials in the combined law, and the cross phenomena that the phenomenological Onsager flux and reciprocal relationships are due to the dependence of the conjugate potential of a molar quantity on nonconjugate molar quantities and other potentials, which can be predicted by the zentropy theory and CALPHAD modeling.
Thermodynamic estimation: Ionic materials
Thermodynamics establishes equilibrium relations among thermodynamic parameters (“properties”) and delineates the effects of variation of the thermodynamic functions (typically temperature and pressure) on those parameters. However, classical thermodynamics does not provide values for the necessary thermodynamic properties, which must be established by extra-thermodynamic means such as experiment, theoretical calculation, or empirical estimation. While many values may be found in the numerous collected tables in the literature, these are necessarily incomplete because either the experimental measurements have not been made or the materials may be hypothetical. The current paper presents a number of simple and relible estimation methods for thermodynamic properties, principally for ionic materials. The results may also be used as a check for obvious errors in published values. The estimation methods described are typically based on addition of properties of individual ions, or sums of properties of neutral ion groups (such as “double” salts, in the Simple Salt Approximation), or based upon correlations such as with formula unit volumes (Volume-Based Thermodynamics). - Graphical abstract: Thermodynamic properties of ionic materials may be readily estimated by summation of the properties of individual ions, by summation of the properties of ‘double salts’, and by correlation with formula volume. Such estimates may fill gaps in the literature, and may also be used as checks of published values. This simplicity arises from exploitation of the fact that repulsive energy terms are of short range and very similar across materials, while coulombic interactions provide a very large component of the attractive energy in ionic systems. Display Omitted - Highlights: • Estimation methods for thermodynamic properties of ionic materials are introduced. • Methods are based on summation of single ions, multiple salts, and correlations. • Heat capacity, entropy, lattice energy, enthalpy, Gibbs energy values are available.
Thermodynamically consistent versions of approximations used in modelling moist air
Abstract Some existing approaches to modelling the thermodynamics of moist air make approximations that break thermodynamic consistency , such that the resulting thermodynamics does not obey the first and second laws or has other inconsistencies. Recently, an approach to avoid such inconsistency has been suggested: the use of thermodynamic potentials in terms of their natural variables , from which all thermodynamic quantities and relationships (equations of state) are derived. In this article, we develop this approach for unapproximated moist‐air thermodynamics and two widely used approximations: the constant‐ approximation and the dry heat capacities approximation. The (consistent) constant‐ approximation is particularly attractive because it leads to, with the appropriate choice of thermodynamic variable, adiabatic dynamics that depend only on total mass and are independent of the breakdown between water forms. Additionally, a wide variety of material from different sources in the literature on thermodynamics in atmospheric modelling is brought together. It is hoped that this article provides a comprehensive reference for the use of thermodynamic potentials in atmospheric modelling, especially for the three systems considered here.
Carbon Limitation Leads to Thermodynamic Regulation of Aerobic Metabolism
Organic matter (OM) metabolism in freshwater ecosystems is a critical source of uncertainty in global biogeochemical cycles, yet the processes regulating aerobic respiration in aquatic environments remain poorly understood. Aerobic respiration is typically predicted through kinetic controls such as organic carbon and oxygen concentrations, while assuming thermodynamic regulation has no influence. The role of OM thermodynamics has been mainly explored under anaerobic conditions; however, recent observations have suggested that thermodynamic properties of OM may influence aerobic respiration rates. Here, we explicitly test OM thermodynamics as a key regulator of aerobic respiration. We pair controlled microcosm experiments with ultrahigh-resolution OM characterization to show that aerobic respiration increases with OM thermodynamic favorability under carbon limitation. We also demonstrate a shift in the regulation of aerobic respiration from OM thermodynamics to nitrogen content when carbon is in excess, highlighting a central role for OM thermodynamics particularly in carbon-limited ecosystems. This illuminates a structural gap in aquatic biogeochemical models by demonstrating that both kinetic and thermodynamic constraints can modulate aerobic respiration. Our work therefore proposes a new conceptual model in which thermodynamic and nutrient limitations dually control aerobic respiration.