Generalized second law of thermodynamics for non-canonical scalar field model with corrected-entropy
Energy Technology Data Exchange (ETDEWEB)
Das, Sudipta; Mamon, Abdulla Al [Visva-Bharati, Department of Physics, Santiniketan (India); Debnath, Ujjal [Indian Institute of Engineering Science and Technology, Department of Mathematics, Shibpur, Howrah (India)
2015-10-15
In this work, we have considered a non-canonical scalar field dark energy model in the framework of flat FRW background. It has also been assumed that the dark matter sector interacts with the non-canonical dark energy sector through some interaction term. Using the solutions for this interacting non-canonical scalar field dark energy model, we have investigated the validity of generalized second law (GSL) of thermodynamics in various scenarios using first law and area law of thermodynamics. For this purpose, we have assumed two types of horizons viz apparent horizon and event horizon for the universe and using first law of thermodynamics, we have examined the validity of GSL on both apparent and event horizons. Next, we have considered two types of entropy-corrections on apparent and event horizons. Using the modified area law, we have examined the validity of GSL of thermodynamics on apparent and event horizons under some restrictions of model parameters. (orig.)
Canonical Ensemble Model for Black Hole Radiation
Indian Academy of Sciences (India)
Jingyi Zhang
2014-09-01
In this paper, a canonical ensemble model for the black hole quantum tunnelling radiation is introduced. In this model the probability distribution function corresponding to the emission shell is calculated to second order. The formula of pressure and internal energy of the thermal system is modified, and the fundamental equation of thermodynamics is also discussed.
Thermodynamic signatures of an underlying quantum phase transition: A grand canonical approach
Jimenez, Kevin; Reslen, Jose
2016-08-01
The grand canonical formalism is employed to study the thermodynamic structure of a model displaying a quantum phase transition when studied with respect to the canonical formalism. A numerical survey shows that the grand partition function diverges following a power law when the interaction parameter approaches a limiting constant. The power-law exponent takes a distinctive value when such limiting constant coincides with the critical point of the subjacent quantum phase transition. An approximated expression for the grand partition function is derived analytically implementing a mean field scheme and a number of thermodynamic observables are obtained. The system observables show signatures that can be used to track the critical point of the underlying transition. This result provides a simple fact that can be exploited to verify the existence of a quantum phase transition avoiding the zero temperature regime.
Process modelling on a canonical basis[Process modelling; Canonical modelling
Energy Technology Data Exchange (ETDEWEB)
Siepmann, Volker
2006-12-20
Based on an equation oriented solving strategy, this thesis investigates a new approach to process modelling. Homogeneous thermodynamic state functions represent consistent mathematical models of thermodynamic properties. Such state functions of solely extensive canonical state variables are the basis of this work, as they are natural objective functions in optimisation nodes to calculate thermodynamic equilibrium regarding phase-interaction and chemical reactions. Analytical state function derivatives are utilised within the solution process as well as interpreted as physical properties. By this approach, only a limited range of imaginable process constraints are considered, namely linear balance equations of state variables. A second-order update of source contributions to these balance equations is obtained by an additional constitutive equation system. These equations are general dependent on state variables and first-order sensitivities, and cover therefore practically all potential process constraints. Symbolic computation technology efficiently provides sparsity and derivative information of active equations to avoid performance problems regarding robustness and computational effort. A benefit of detaching the constitutive equation system is that the structure of the main equation system remains unaffected by these constraints, and a priori information allows to implement an efficient solving strategy and a concise error diagnosis. A tailor-made linear algebra library handles the sparse recursive block structures efficiently. The optimisation principle for single modules of thermodynamic equilibrium is extended to host entire process models. State variables of different modules interact through balance equations, representing material flows from one module to the other. To account for reusability and encapsulation of process module details, modular process modelling is supported by a recursive module structure. The second-order solving algorithm makes it
Energy Technology Data Exchange (ETDEWEB)
Parvan, A.S. [Joint Institute for Nuclear Research, Bogoliubov Laboratory of Theoretical Physics, Dubna (Russian Federation); Horia Hulubei National Institute of Physics and Nuclear Engineering, Department of Theoretical Physics, Bucharest (Romania); Moldova Academy of Sciences, Institute of Applied Physics, Chisinau (Moldova, Republic of)
2015-09-15
In the present paper, the Tsallis statistics in the grand canonical ensemble was reconsidered in a general form. The thermodynamic properties of the nonrelativistic ideal gas of hadrons in the grand canonical ensemble was studied numerically and analytically in a finite volume and the thermodynamic limit. It was proved that the Tsallis statistics in the grand canonical ensemble satisfies the requirements of the equilibrium thermodynamics in the thermodynamic limit if the thermodynamic potential is a homogeneous function of the first order with respect to the extensive variables of state of the system and the entropic variable z = 1/(q - 1) is an extensive variable of state. The equivalence of canonical, microcanonical and grand canonical ensembles for the nonrelativistic ideal gas of hadrons was demonstrated. (orig.)
Integral canonical models for Spin Shimura varieties
Pera, Keerthi Madapusi
2012-01-01
We construct regular integral canonical models for Shimura varieties attached to Spin groups at (possibly ramified) odd primes. We exhibit these models as schemes of 'relative PEL type' over integral canonical models of larger Spin Shimura varieties with good reduction. Work of Vasiu-Zink then shows that the classical Kuga-Satake construction extends over the integral model and that the integral models we construct are canonical in a very precise sense. We also construct good compactification...
Thermodynamics in dynamical Chern-Simons modified gravity with canonical scalar field
Rani, Shamaila; Nawaz, Tanzeela; Jawad, Abdul
2016-09-01
We take the scalar field dark energy model possessing a non-canonical kinetic term in the framework of modified Chern-Simon gravity. We assume the flat FRW universe model and interacting scenario between dark matter and non-canonical dark energy part. Under this scenario, we check the stability of the model using squared speed of sound which represents the stable behavior for a specific choice of model parameters. We also discuss the validity of generalized second law of thermodynamics by assuming the usual entropy and its corrected forms (logarithmic and power law) at the apparent horizon. This law satisfied for all cases versus redshift parameter at the present as well as later epoch.
THERMODYNAMICS OF THE SLOWLY ROTATING KERR-NEWMAN BLACK HOLE IN THE GRAND CANONICAL ENSEMBLE
Institute of Scientific and Technical Information of China (English)
CHEN JU-HUA; JING JI-LIANG
2001-01-01
We investigate the thermodynamics of the slowly rotating Kerr-Newman (K-N) black hole in the grand canonical ensemble with York's formalism. Some thermodynamical properties, such as the thermodynamical action, entropy,thermodynamical energy and heat capacity are studied, and solutions of the slowly rotating K-N black hole with different boundary conditions are analysed. We find stable solutions and instantons under certain boundary conditions.
The canonical and grand canonical models for nuclear multifragmentation
Indian Academy of Sciences (India)
G Chaudhuri; S Das Gupta
2010-08-01
Many observables seen in intermediate energy heavy-ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble, canonical ensemble or grand canonical ensemble. This paper deals with calculations with canonical and grand canonical ensembles. A recursive relation developed recently allows calculations with arbitrary precision for many nuclear problems. Calculations are done to study the nature of phase transition in nuclear matter.
THERMODYNAMICS OF GLOBAL MONOPOLE ANTI-DE-SITTER BLACK HOLE IN GRAND CANONICAL ENSEMBLE
Institute of Scientific and Technical Information of China (English)
陈菊华; 荆继良; 王永久
2001-01-01
In this paper, we investigate the thermodynamics of the global monopole anti-de-Sitter black hole in the grand canonical ensemble following the York's formalism. The black hole is enclosed in a cavity with a finite radius where the temperature and potential are fixed. We have studied some thermodynamical properties, i.e. the reduced action,thermal energy and entropy. By investigating the stability of the solutions, we find stable solutions and instantons.
The canonical effect in statistical models for relativistic heavy ion collisions
Keranen, A.; Becattini, F.
2001-01-01
Enforcing exact conservation laws instead of average ones in statistical thermal models for relativistic heavy ion reactions gives raise to so called canonical effect, which can be used to explain some enhancement effects when going from elementary (e.g. pp) or small (pA) systems towards large AA systems. We review the recently developed method for computation of canonical statistical thermodynamics, and give an insight when this is needed in analysis of experimental data.
The canonical effect in statistical models for relativistic heavy ion collisions
Keränen, A
2002-01-01
Enforcing exact conservation laws instead of average ones in statistical thermal models for relativistic heavy ion reactions gives raise to so called canonical effect, which can be used to explain some enhancement effects when going from elementary (e.g. pp) or small (pA) systems towards large AA systems. We review the recently developed method for computation of canonical statistical thermodynamics, and give an insight when this is needed in analysis of experimental data.
Evaluation of the thermodynamics of a four level system using canonical density matrix method
Directory of Open Access Journals (Sweden)
Awoga Oladunjoye A.
2013-02-01
Full Text Available We consider a four-level system with two subsystems coupled by weak interaction. The system is in thermal equilibrium. The thermodynamics of the system, namely internal energy, free energy, entropy and heat capacity, are evaluated using the canonical density matrix by two methods. First by Kronecker product method and later by treating the subsystems separately and then adding the evaluated thermodynamic properties of each subsystem. It is discovered that both methods yield the same result, the results obey the laws of thermodynamics and are the same as earlier obtained results. The results also show that each level of the subsystems introduces a new degree of freedom and increases the entropy of the entire system. We also found that the four-level system predicts a linear relationship between heat capacity and temperature at very low temperatures just as in metals. Our numerical results show the same trend.
Canonical brackets of a toy model for the Hodge theory without its canonical conjugate momenta
Shukla, D; Malik, R P
2014-01-01
We consider the toy model of a rigid rotor as an example of the Hodge theory within the framework of the Becchi-Rouet-Stora-Tyutin (BRST) formalism and show that the internal symmetries of this theory lead to the derivation of canonical brackets amongst the creation and annihilation operators of the dynamical variables where the definition of the canonical conjugate momenta is not required. We invoke only the spin-statistics theorem, normal ordering and basic concepts of continuous symmetries (and their generators) to derive the canonical brackets for the model of a one (0 + 1)-dimensional (1D) rigid rotor without using the definition of the canonical conjugate momenta anywhere. Our present method of derivation of the basic brackets is conjectured to be true for a class of theories that provide a set of tractable physical examples for the Hodge theory.
Integral Canonical Models for Automorphic Vector Bundles of Abelian Type
Lovering, Tom
2016-01-01
We define and construct integral canonical models for automorphic vector bundles over Shimura varieties of abelian type. More precisely, we first build on Kisin's work to construct integral canonical models over rings of integers of number fields with finitely many primes inverted for Shimura varieties of abelian type with hyperspecial level at all primes we do not invert, compatible with Kisin's construction. We then define a notion of an integral canonical model for the standard principal b...
An $OSp$ extension of Canonical Tensor Model
Narain, Gaurav
2015-01-01
Tensor models are generalizations of matrix models, and are studied as discrete models of quantum gravity for arbitrary dimensions. Among them, the canonical tensor model (CTM for short) is a rank-three tensor model formulated as a totally constrained system with a number of first-class constraints, which have a similar algebraic structure as the constraints of the ADM formalism of general relativity. In this paper, we formulate a super-extension of CTM as an attempt to incorporate fermionic degrees of freedom. The kinematical symmetry group is extended from $O(N)$ to $OSp(N,\\tilde N)$, and the constraints are constructed so that they form a first-class constraint super-Poisson algebra. This is a straightforward super-extension, and the constraints and their algebraic structure are formally unchanged from the purely bosonic case, except for the additional signs associated to the order of the fermionic indices and dynamical variables. However, this extension of CTM leads to the existence of negative norm state...
Li, Gu-Qiang
2016-01-01
The phase transition of four-dimensional charged AdS black hole solution in the $R+f(R)$ gravity with constant curvature is investigated in the grand canonical ensemble, where we find novel characteristics quite different from that in canonical ensemble. There exists no critical point for $T-S$ curve while in former research critical point was found for both the $T-S$ curve and $T-r_+$ curve when the electric charge of $f(R)$ black holes is kept fixed. Moreover, we derive the explicit expression for the specific heat, the analog of volume expansion coefficient and isothermal compressibility coefficient when the electric potential of $f(R)$ AdS black hole is fixed. The specific heat $C_\\Phi$ encounters a divergence when $0b$. This finding also differs from the result in the canonical ensemble, where there may be two, one or no divergence points for the specific heat $C_Q$. To examine the phase structure newly found in the grand canonical ensemble, we appeal to the well-known thermodynamic geometry tools and de...
Thermodynamic Model of Spatial Memory
Kaufman, Miron; Allen, P.
1998-03-01
We develop and test a thermodynamic model of spatial memory. Our model is an application of statistical thermodynamics to cognitive science. It is related to applications of the statistical mechanics framework in parallel distributed processes research. Our macroscopic model allows us to evaluate an entropy associated with spatial memory tasks. We find that older adults exhibit higher levels of entropy than younger adults. Thurstone's Law of Categorical Judgment, according to which the discriminal processes along the psychological continuum produced by presentations of a single stimulus are normally distributed, is explained by using a Hooke spring model of spatial memory. We have also analyzed a nonlinear modification of the ideal spring model of spatial memory. This work is supported by NIH/NIA grant AG09282-06.
Negative specific heat in a thermodynamic model of multifragmentation
Das, C B; Mekjian, A Z
2003-01-01
We consider a soluble model of multifragmentation which is similar in spirit to many models which have been used to fit intermediate energy heavy ion collision data. In this model $c_v$ is always positive but for finite nuclei $c_p$ can be negative for some temperatures and pressures. Furthermore, negative values of $c_p$ can be obtained in canonical treatment. One does not need to use the microcanonical ensemble. Negative values for $c_p$ can persist for systems as large as 200 paticles but this depends upon parameters used in the model calculation. As expected, negative specific heats are absent in the thermodynamic limit.
Quantum statistical model of nuclear multifragmentation in the canonical ensemble method
Energy Technology Data Exchange (ETDEWEB)
Toneev, V.D.; Ploszajczak, M. [Grand Accelerateur National d' Ions Lourds (GANIL), 14 - Caen (France); Parvant, A.S. [Institute of Applied Physics, Moldova Academy of Sciences, MD Moldova (Ukraine); Parvant, A.S. [Joint Institute for Nuclear Research, Bogoliubov Lab. of Theoretical Physics, Dubna (Russian Federation)
1999-07-01
A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without involving the Monte Carlo technique. The model exhibits the first order phase transition. Quantum statistics effects are clearly seen on the microscopic level of occupation numbers but are almost washed out for global thermodynamic variables and the averaged observables studied. In the latter case, the recurrence relations for multiplicity distributions of both intermediate-mass and all fragments are derived and the specific changes in the shape of multiplicity distributions in the narrow region of the transition temperature is stressed. The temperature domain favorable to search for the HBT effect is noted. (authors)
Thermodynamic modeling of complex systems
DEFF Research Database (Denmark)
Liang, Xiaodong
Offshore reservoirs represent one of the major growth areas of the oil and gas industry, and environmental safety is one of the biggest challenges for the offshore exploration and production. The oil accidents in the Gulf of Mexico in 1979 and 2010 were two of the biggest disasters in history...... after an oil spill. Engineering thermodynamics could be applied in the state-of-the-art sonar products through advanced artificial technology, if the speed of sound, solubility and density of oil-seawater systems could be satisfactorily modelled. The addition of methanol or glycols into unprocessed well...
Modeling the thermodynamics of QCD
International Nuclear Information System (INIS)
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.)
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.)
Thermodynamically consistent model calibration in chemical kinetics
Directory of Open Access Journals (Sweden)
Goutsias John
2011-05-01
Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new
Thermodynamic model of global warming
International Nuclear Information System (INIS)
A thermodynamic model of global warming (greenhouse effect) has been developed to calculate the rise in global temperature and sea level due to increasing concentration of atmospheric greenhouse gases relative to the pre -industrial era (∼ 1800 A D). The growth rate of various greenhouse gases in future decades has been taken as per IPCC-1996 technical data. Accordingly, the mean global temperature is projected to rise by about 1.9 K during 1800-2100 A D out of which 1.3 K will be in the next 100 years (i.e. twenty first century). Also, the mean sea level is projected to rise by about 86 cm during 1800 to 2100 AD out of which 60 cm will be in the next 100 years. It is the thermal expansion of oceans which accounts for about 95% of the rise in sea level and the rest comes from the melting of ice in greenland, glaciers and mountain caps. (author)
Canonical Cortical Circuit Model Explains Rivalry, Intermittent Rivalry, and Rivalry Memory
Shashaank Vattikuti; Phyllis Thangaraj; Hua W Xie; Gotts, Stephen J.; Alex Martin; Chow, Carson C.
2016-01-01
It has been shown that the same canonical cortical circuit model with mutual inhibition and a fatigue process can explain perceptual rivalry and other neurophysiological responses to a range of static stimuli. However, it has been proposed that this model cannot explain responses to dynamic inputs such as found in intermittent rivalry and rivalry memory, where maintenance of a percept when the stimulus is absent is required. This challenges the universality of the basic canonical cortical cir...
An Abelian Model of Gravity and Canonical Quantization by Means of Path Integrals
Bracken, Paul
An Abelian model of gravity is introduced and its constraint structure is obtained. The main task is to show that the model with constraints can be canonically quantized by means of the canonical path integral formalism using the Faddeev-Popov approach. It is shown how the path integral can be simplified by carrying out the integrals over those variables for which the integrals can be computed.
A thermodynamic model of sliding friction
Directory of Open Access Journals (Sweden)
Lasse Makkonen
2012-03-01
Full Text Available A first principles thermodynamic model of sliding friction is derived. The model predictions are in agreement with the observed friction laws both in macro- and nanoscale. When applied to calculating the friction coefficient the model provides a quantitative agreement with recent atomic force microscopy measurements on a number of materials.
Renormalization procedure for random tensor networks and the canonical tensor model
Sasakura, Naoki
2015-01-01
We discuss a renormalization procedure for random tensor networks, and show that the corresponding renormalization-group flow is given by the Hamiltonian vector flow of the canonical tensor model, which is a discretized model of quantum gravity. The result is the generalization of the previous one concerning the relation between the Ising model on random networks and the canonical tensor model with N=2. We also prove a general theorem which relates discontinuity of the renormalization-group flow and the phase transitions of random tensor networks.
Modeling thermodynamics of Fe-N phases
DEFF Research Database (Denmark)
Pekelharing, Marjon I.; Böttger, Amarante; Somers, Marcel A. J.;
1999-01-01
In the present work homogeneous epsilon-nitride powders prepared at 723 K, having nitrogen contents ranging from 26.1 at. % N (z=0.29) to 31.1 at.% N (z=0.10), were investigated with X-ray diffraction (XRD) and Mössbauer spectroscopy. A thermodynamic model accounting for the two possible configur...
Localizing the Latent Structure Canonical Uncertainty: Entropy Profiles for Hidden Markov Models
Durand, Jean-Baptiste
2012-01-01
This report addresses state inference for hidden Markov models. These models rely on unobserved states, which often have a meaningful interpretation. This makes it necessary to develop diagnostic tools for quantification of state uncertainty. The entropy of the state sequence that explains an observed sequence for a given hidden Markov chain model can be considered as the canonical measure of state sequence uncertainty. This canonical measure of state sequence uncertainty is not reflected by the classic multivariate state profiles computed by the smoothing algorithm, which summarizes the possible state sequences. Here, we introduce a new type of profiles which have the following properties: (i) these profiles of conditional entropies are a decomposition of the canonical measure of state sequence uncertainty along the sequence and makes it possible to localize this uncertainty, (ii) these profiles are univariate and thus remain easily interpretable on tree structures. We show how to extend the smoothing algori...
Canonical quantization of the WZW model with defects and Chern-Simons theory
DEFF Research Database (Denmark)
Sarkissian, Gor
2010-01-01
We perform canonical quantization of the WZW model with defects and permutation branes. We establish symplectomorphism between phase space of WZW model with $N$ defects on cylinder and phase space of Chern-Simons theory on annulus times $R$ with $N$ Wilson lines, and between phase space of WZW...
Alkharusi, Hussain
2013-01-01
The present study aims at deriving correlational models of students' perceptions of assessment tasks, motivational orientations, and learning strategies using canonical analyses. Data were collected from 198 Omani tenth grade students. Results showed that high degrees of authenticity and transparency in assessment were associated with positive…
Molecular Thermodynamic Model for Associated Polymers
Institute of Scientific and Technical Information of China (English)
PENG,Chang-Jun(彭昌军); LIU,Hong-Lai(刘洪来); HU,Ying(胡英)
2001-01-01
A molecular thermedynmnic model for homopolyrner and copolymer systems with association segments was establishedby adopting the molecular thermodynamic model for hard-sphere-chain fluid as a reference,a perturbation term contributed by the square-well potential and a contribution of as sociation terms.The latter considers the multi-associated-seg-ments in a chain-like molecule based on the shield-sticky model of chemical association.The model can be used to correlate the pVT of melten homopolymer and copolymer.Good agree-ments with experimental data have been obtained.
THERMODYNAMIC MODEL OF INTELLECTUAL SENSOR SYSTEM OPERATION
Directory of Open Access Journals (Sweden)
V. Koleshko
2012-01-01
Full Text Available The paper presents a thermodynamic model reflecting interrelation of information and energy characteristics pertaining to the process of an intellectual sensor system operation. Sequence of parameter transformations has been analyzed in the process of sensor control while using the sensor with self-generation and without it. It has been shown that while executing high-accuracy control data amount is determined by relative accuracy algorithm and while carrying out rough control of physical values the given parameter depends on relative accuracy square. The paper contains a dependence of enthropy efficiency value of sensor control on its relative error. Evaluation of energy complexity pertaining to the execution of the given procedure has been analyzed for thermodynamic model of sensor data processing. The paper proposes a thermodynamic model where an input signal is realized in the form of separate energy abrupt changes and reveals the possibilities to reduce energy complexity of data process in the sensor control
Canonical Formalism for a 2n-Dimensional Model with Topological Mass Generation
Deguchi, Shinichi
2008-01-01
The 4-dimensional model with topological mass generation that was found by Dvali, Jackiw and Pi has recently been generalized to any even number of dimensions (2n-dimensions) in a nontrivial manner in which a Stueckelberg-type mass term is introduced [S. Deguchi and S. Hayakawa, Phys. Rev. D77, 045003 (2008), arXiv:0711.1446]. The present paper deals with a self-contained model, called here modified hybrid model, proposed in this 2n-dimensional generalization and considers the canonical formalism for this model. For the sake of convenience, the canonical formalism itself is studied for a model equivalent to the modified hybrid model by following the recipe for treating constrained Hamiltonian systems. This formalism is applied to the canonical quantization of the equivalent model in order to clarify observable and unobservable particles in the model. The equivalent model (with a gauge-fixing term) is converted to the modified hybrid model (with a corresponding gauge-fixing term) in a BRST-invariant manner. Th...
Modelling thermodynamic processes for underground mine ventilation
Energy Technology Data Exchange (ETDEWEB)
Klement, J.; Bajer, M.; Suchan, L.
1979-01-01
This paper analyzes the problem of heat and humidity transfer from the rock massif to mine air, which is important for forecasting mine environmental conditions. Various equations are presented, pointing out the thermodynamic flow of heat and humidity and the thermodynamic forces of humidity and chemical potential of rock. The equations are described as a general mathematical approach for a nonstationary field of temperature and specific moisture in a rock massif with capillary moisture and for various kinetic phases. The fields of thermal energy and humidity must be calculated with appropriate computer programs. Reliable values of hygrothermal rock properties and of the rock drying effect of ventilation are required as well as further research combined with in-situ measurements and with the development of hybrid models and simulation methods. (6 refs.) (In German)
Basic Brackets of a 2D Model for the Hodge Theory Without its Canonical Conjugate Momenta
Kumar, R.; Gupta, S.; Malik, R. P.
2016-06-01
We deduce the canonical brackets for a two (1+1)-dimensional (2D) free Abelian 1-form gauge theory by exploiting the beauty and strength of the continuous symmetries of a Becchi-Rouet-Stora-Tyutin (BRST) invariant Lagrangian density that respects, in totality, six continuous symmetries. These symmetries entail upon this model to become a field theoretic example of Hodge theory. Taken together, these symmetries enforce the existence of exactly the same canonical brackets amongst the creation and annihilation operators that are found to exist within the standard canonical quantization scheme. These creation and annihilation operators appear in the normal mode expansion of the basic fields of this theory. In other words, we provide an alternative to the canonical method of quantization for our present model of Hodge theory where the continuous internal symmetries play a decisive role. We conjecture that our method of quantization is valid for a class of field theories that are tractable physical examples for the Hodge theory. This statement is true in any arbitrary dimension of spacetime.
Canonical and path integral quantization of string cosmology models
Cavaglia, M; Ungarelli, C.
1999-01-01
We discuss the quantisation of a class of string cosmology models that are characterized by scale factor duality invariance. We compute the amplitudes for the full set of classically allowed and forbidden transitions by applying the reduce phase space and the path integral methods. We show that these approaches are consistent. The path integral calculation clarifies the meaning of the instanton-like behaviour of the transition amplitudes that has been first pointed out in previous investigati...
Standard Model thermodynamics across the electroweak crossover
Energy Technology Data Exchange (ETDEWEB)
Laine, M.; Meyer, M. [Institute for Theoretical Physics, Albert Einstein Center, University of Bern, Sidlerstrasse 5, CH-3012 Bern (Switzerland)
2015-07-22
Even though the Standard Model with a Higgs mass m{sub \\tiny H}=125 GeV possesses no bulk phase transition, its thermodynamics still experiences a “soft point” at temperatures around T=160 GeV, with a deviation from ideal gas thermodynamics. Such a deviation may have an effect on precision computations of weakly interacting dark matter relic abundances if their mass is in the few TeV range, or on leptogenesis scenarios operating in this temperature range. By making use of results from lattice simulations based on a dimensionally reduced effective field theory, we estimate the relevant thermodynamic functions across the crossover. The results are tabulated in a numerical form permitting for their insertion as a background equation of state into cosmological particle production/decoupling codes. We find that Higgs dynamics induces a non-trivial “structure” visible e.g. in the heat capacity, but that in general the largest radiative corrections originate from QCD effects, reducing the energy density by a couple of percent from the free value even at T>160 GeV.
Canonical term-structure models with observable factors and the dynamics of bond risk premiums
Marcello Pericoli; Marco Taboga
2006-01-01
We study the dynamics of risk premiums on the German bond market, employing no-arbitrage term-structure models with both observable and unobservable state variables, recently popularized by Ang and Piazzesi (2003). We conduct a specification analisys based on a new canonical representation for this class of models. We find that risk premiums display a considerable variability over time, are strongly counter-cyclical and bear no significant relation to inflation.
Courtney, Owen T
2016-01-01
Simplicial complexes are generalized network structures able to encode interactions occurring between more than two nodes. Simplicial complexes describe a large variety of complex interacting systems ranging from brain networks, to social and collaboration networks. Here we characterize the structure of simplicial complexes using their generalized degrees that capture fundamental properties of one, two, three or more linked nodes. Moreover we introduce the configuration model and the canonical ensemble of simplicial complexes, enforcing respectively the sequence of generalized degrees of the nodes and the sequence of the expected generalized degrees of the nodes. We evaluate the entropy of these ensembles, finding the asymptotic expression for the number of simplicial complexes in the configuration model. We provide the algorithms for the construction of simplicial complexes belonging to the configuration model and the canonical ensemble of simplicial complexes. We give an expression for the structural cutoff...
Relations between canonical and non-canonical inflation
Energy Technology Data Exchange (ETDEWEB)
Gwyn, Rhiannon [Max-Planck-Institut fuer Gravitationsphysik (Albert-Einstein-Institut), Potsdam (Germany); Rummel, Markus [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Westphal, Alexander [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Theory Group
2012-12-15
We look for potential observational degeneracies between canonical and non-canonical models of inflation of a single field {phi}. Non-canonical inflationary models are characterized by higher than linear powers of the standard kinetic term X in the effective Lagrangian p(X,{phi}) and arise for instance in the context of the Dirac-Born-Infeld (DBI) action in string theory. An on-shell transformation is introduced that transforms non-canonical inflationary theories to theories with a canonical kinetic term. The 2-point function observables of the original non-canonical theory and its canonical transform are found to match in the case of DBI inflation.
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...... particles and coarsening of MX, M23C6 and Laves phase particles. The modelling provided new insight into the long term stability of new steels. Modelling of the detrimental precipitation of Z phase Cr(V,Nb)N is described, which points to new approaches in alloy development for higher temperatures....... Predictions of interdiffusion between a MCrAlY coating and an IN738 bulk alloy by multicomponent diffusion calculations provide a highly versatile tool for life assessment of service exposed gas turbine components as well as for the development of improved coatings....
International Nuclear Information System (INIS)
The supersymmetric version of the Stueckelberg Lagrangian of the massive vector superfield leads to an example of higher-order derivative model. The canonical quantization yields massive states which compose two irreducible representations, one physical supermultiplet and another spurious. The origin of the different spurious states are investigated, especially those originating from the higher-order derivative terms. The spurious superfield is found to be decoupled when the supercurrent satisfies some appropriate conditions. (orig.)
Thermodynamic modeling of lead blast furnace
Institute of Scientific and Technical Information of China (English)
TAN Peng-fu
2005-01-01
A thermodynamic model was developed to predict the distribution behavior of Cu,Fe,S,O,Pb,Zn,As,and the heat balance in a lead blast furnace.The modeling results are validated by the plant data of a lead smelter in Kazakhstan.The model can be used to predict any set of controllable process parameters such as feed composition,smelting temperature,degree of oxygen enrichment and volume of oxygen-enriched air.The effects of the blast air,industrial oxygen,and coke charge on the distribution of Cu,Fe,S,O,Pb,Zn,As,the heat balance,and the lead loss in slag,were presented and discussed.
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
The Thermodynamic Model for Nuclear Multifragmentation
Das, C. B.; Gupta, S. Das; Lynch, W.G.; Mekjian, A. Z.; M. B. Tsang
2004-01-01
A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and number of particles in the system are kept fixed), canonical ensemble (temperature and number of particles are kept fixed) or grand canonical ensemble (fixed temperature and a variable number of particles but with an assigned average). This paper deals with cal...
Thermodynamic modeling for clathrate hydrates of ozone
International Nuclear Information System (INIS)
Highlights: • We present a phase-equilibrium model for ozone-containing clathrate hydrates. • We determine intermolecular potential parameters for O3. • There is good agreement between the developed model and the experimental data. • The results show the capability of O3 as a guest substance for clathrate hydrates. • We perform parametric studies for O3 storage capacity with various thermodynamic conditions. -- Abstract: We report a theoretical study to predict the phase-equilibrium properties of ozone-containing clathrate hydrates based on the statistical thermodynamics model developed by van der Waals and Platteeuw. The Patel–Teja–Valderrama equation of state is employed for an accurate estimation of the properties of gas phase ozone. We determined the three parameters of the Kihara intermolecular potential for ozone as a = 6.815 · 10−2 nm, σ = 2.9909 · 10−1 nm, and ε · kB−1 = 184.00 K. An infinite set of ε–σ parameters for ozone were determined, reproducing the experimental phase equilibrium pressure–temperature data of the (O3 + O2 + CO2) clathrate hydrate. A unique parameter pair was chosen based on the experimental ozone storage capacity data for the (O3 + O2 + CCl4) hydrate that we reported previously. The prediction with the developed model showed good agreement with the experimental phase equilibrium data within ±2% of the average deviation of the pressure. The Kihara parameters of ozone showed slightly better suitability for the structure-I hydrate than CO2, which was used as a help guest. Our model suggests the possibility of increasing the ozone storage capacity of clathrate hydrates (∼7% on a mass basis) from the previously reported experimental capacity (∼1%)
Thermodynamic watershed hydrological model: Constitutive relationship
Institute of Scientific and Technical Information of China (English)
2008-01-01
The representative elementary watershed (REW) approach proposed by Reggiani et al. was the first attempt to develop scale adaptable equations applicable directly at the macro scale. Tian et al. extended the initial definition of REW for simulating the energy related processes, and re-organized the deriving procedure of balance equations so that additional sub-regions and substances could be easily incorpo-rated. The resultant ordinary differential equation set can simulate various hydro-logical processes in a physically reasonable way. However, constitutive and geo-metric relationships have not been developed for Tian et al.’s equation set, which are necessary for the thermodynamic watershed hydrological model to apply in hydrological modeling practice. In this work, the constitutive equations for mass exchange terms and momentum exchange terms were developed as well as geo-metric relationships. The closed ordinary differential equation set with nine equa-tions was finally obtained.
Thermodynamic watershed hydrological model: Constitutive relationship
Institute of Scientific and Technical Information of China (English)
TIAN FuQiang; HU HePing; LEI ZhiDong
2008-01-01
The representative elementary watershed (REW) approach proposed by Reggiani et al. Was the first attempt to develop scale adaptable equations applicable directly at the macro scale. Tian et al. Extended the initial definition of REW for simulating the energy related processes, and re-organized the deriving procedure of balance equations so that additional sub-regions and substances could be easily incorpo- rated. The resultant ordinary differential equation set can simulate various hydro- logical processes in a physically reasonable way. However, constitutive and geo- metric relationships have not been developed for Tian et al.'s equation set, which are necessary for the thermodynamic watershed hydrological model to apply in hydrological modeling practice. In this work, the constitutive equations for mass exchange terms and momentum exchange terms were developed as well as geo- metric relationships. The closed ordinary differential equation set with nine equations was finally obtained.
Thermodynamics and phase transitions in the Overhauser model
Energy Technology Data Exchange (ETDEWEB)
Duffield, N.G.; Pule, J.V.
1989-01-01
The authors analyze the thermodynamics of the Overhauser model and demonstrate rigorously the existence of a phase transition. This is achieved by extending techniques previously developed to treat the BCS model in the quasi-spin formulation. Additionally, they compare the thermodynamics of the quasi-spin and full-trace BCS models. The results are identical up to a temperature rescaling.
Thermodynamics and phase transitions in the Overhauser model
Duffield, N. G.; Pulé, J. V.
1989-01-01
We analyze the thermodynamics of the Overhauser model and demonstrate rigorously the existence of a phase transition. This is achieved by extending techniques previously developed to treat the BCS model in the quasi-spin formulation. Additionally, we compare the thermodynamics of the quasi-spin and full-trace BCS models. The results are identical up to a temperature rescaling.
Calculation of Thermodynamic Parameters for Freundlich and Temkin Isotherm Models
Institute of Scientific and Technical Information of China (English)
ZHANGZENGQIANG; ZHANGYIPING; 等
1999-01-01
Derivation of the Freundlich and Temkin isotherm models from the kinetic adsorption/desorption equations was carried out to calculate their thermodynamic equilibrium constants.The calculation formulase of three thermodynamic parameters,the standard molar Gibbs free energy change,the standard molar enthalpy change and the standard molar entropy change,of isothermal adsorption processes for Freundlich and Temkin isotherm models were deduced according to the relationship between the thermodynamic equilibrium constants and the temperature.
Nonequilibrium Thermodynamic Model of Manganese Carbonate Oxidation
Institute of Scientific and Technical Information of China (English)
郝瑞霞; 彭省临
1999-01-01
Manganese carbonate can be converted to many kinds of manganese oxides when it is aerated in air and oxygen.Pure manganese carbonate can be changed into Mn3O4 and γ-MnOOH,and manganese carbonate ore can be converted to MnO2 under the air-aerating and oxygen-aerating circumstances.The oxidation process of manganese carbonate is a changing process of mineral association,and is also a converting process of valence of manganese itself.Not only equilibrium stat,but also nonequilibrium state are involved in this whole process,This process is an irreversible heterogeneous complex reaction,and oberys the nonequilibrium thermodynamic model,The oxidation rate of manganese cabonate is controlled by many factors,especially nonmanganese metallic ions which play an important role in the oxidation process of manganese carbonate.
Study of parametrized dark energy models with a general non-canonical scalar field
Energy Technology Data Exchange (ETDEWEB)
Al Mamon, Abdulla; Das, Sudipta [Visva-Bharati, Department of Physics, Santiniketan (India)
2016-03-15
In this paper, we consider various dark energy models in the framework of a non-canonical scalar field with a Lagrangian density of the form L(φ, X) = f(φ)X ((X)/(M{sup 4}{sub Pl})){sup α-1} - V(φ), which provides the standard canonical scalar field model for α = 1 and f(φ) = 1. In this particular non-canonical scalar field model, we carry out the analysis for α = 2. We then obtain cosmological solutions for constant as well as variable equation of state parameter (ω{sub φ}(z)) for dark energy. We also perform the data analysis for three different functional forms of ω{sub φ}(z) by using the combination of SN Ia, BAO, and CMB datasets.We have found that for all the choices of ω{sub φ}(z), the SN Ia + CMB/BAO dataset favors the past decelerated and recent accelerated expansion phase of the universe. Furthermore, using the combined dataset, we have observed that the reconstructed results of ω{sub φ}(z) and q(z) are almost choice independent and the resulting cosmological scenarios are in good agreement with the ΛCDM model (within the 1σ confidence contour). We have also derived the form of the potentials for each model and the resulting potentials are found to be a quartic potential for constant ω{sub φ} and a polynomial in φ for variable ω{sub φ}. (orig.)
A thermodynamic counterpart of the Axelrod model of social influence
Gandica, Y; Bonalde, I
2012-01-01
We propose a thermodynamic version of the Axelrod model of social influence. In one-dimensional lattices, the thermodynamic model becomes a Potts model of several coupled chains with a site (agent) interaction that increases with the site matching traits. We analytically calculate thermodynamic and critical properties for a one-dimensional system and show that an order-disorder phase transition only occurs at T=0 independent of the number of cultural traits q and features F of the agents. We find that the parameter q does not induce any transition or anomaly in the thermodynamic model, as it does in the standard social model that violates detailed balance. The one-dimensional thermodynamic Axelrod model belongs to the same universality class of the Ising and Potts models notwithstanding the increase of the internal dimension of the local degree of freedom (agent).
Thermodynamics of quantum strings
Morgan, M J
1994-01-01
A statistical mechanical analysis of an ideal gas of non-relativistic quantum strings is presented, in which the thermodynamic properties of the string gas are calculated from a canonical partition function. This toy model enables students to gain insight into the thermodynamics of a simple 'quantum field' theory, and provides a useful pedagogical introduction to the more complicated relativistic string theories. A review is also given of the thermodynamics of the open bosonic string gas and the type I (open) superstring gas. (author)
Self-organization of hot plasmas the canonical profile transport model
Dnestrovskij, Yu N
2015-01-01
In this monograph the author presents the Canonical Profile Transport Model or CPTM as a rather general mathematical framework to simulate plasma discharges.The description of hot plasmas in a magnetic fusion device is a very challenging task and many plasma properties still lack a physical explanation. One important property is plasma self-organization.It is very well known from experiments that the radial profile of the plasma pressure and temperature remains rather unaffected by changes of the deposited power or plasma density. The attractiveness of the CPTM is that it includes the effect o
A null model for testing thermodynamic optimization in ecological systems
Doyle, Santiago R.; Carusela, Florencia; Guala, Sebastián; Momo, Fernando
2011-01-01
Several authors have hypothesized that ecological systems are subject to thermodynamic optimization, which, if proven correct, could represent a long sought general principle of organization in ecology. Although there have been recent advances, this still remains as an unresolved topic, and ecologists lack a general method to test thermodynamic optimization hypotheses in specific systems. Here we present a general, novel approach that allows generating a null model for testing thermodynamic o...
Physical states in the canonical tensor model from the perspective of random tensor networks
Narain, Gaurav; Sasakura, Naoki; Sato, Yuki
2015-01-01
Tensor models, generalization of matrix models, are studied aiming for quantum gravity in dimensions larger than two. Among them, the canonical tensor model is formulated as a totally constrained system with first-class constraints, the algebra of which resembles the Dirac algebra of general relativity. When quantized, the physical states are defined to be vanished by the quantized constraints. In explicit representations, the constraint equations are a set of partial differential equations for the physical wave-functions, which do not seem straightforward to be solved due to their non-linear character. In this paper, after providing some explicit solutions for N = 2 , 3, we show that certain scale-free integration of partition functions of statistical systems on random networks (or random tensor networks more generally) provides a series of solutions for general N. Then, by generalizing this form, we also obtain various solutions for general N. Moreover, we show that the solutions for the cases with a cosmological constant can be obtained from those with no cosmological constant for increased N. This would imply the interesting possibility that a cosmological constant can always be absorbed into the dynamics and is not an input parameter in the canonical tensor model. We also observe the possibility of symmetry enhancement in N = 3, and comment on an extension of Airy function related to the solutions.
Courtney, Owen T.; Bianconi, Ginestra
2016-06-01
Simplicial complexes are generalized network structures able to encode interactions occurring between more than two nodes. Simplicial complexes describe a large variety of complex interacting systems ranging from brain networks to social and collaboration networks. Here we characterize the structure of simplicial complexes using their generalized degrees that capture fundamental properties of one, two, three, or more linked nodes. Moreover, we introduce the configuration model and the canonical ensemble of simplicial complexes, enforcing, respectively, the sequence of generalized degrees of the nodes and the sequence of the expected generalized degrees of the nodes. We evaluate the entropy of these ensembles, finding the asymptotic expression for the number of simplicial complexes in the configuration model. We provide the algorithms for the construction of simplicial complexes belonging to the configuration model and the canonical ensemble of simplicial complexes. We give an expression for the structural cutoff of simplicial complexes that for simplicial complexes of dimension d =1 reduces to the structural cutoff of simple networks. Finally, we provide a numerical analysis of the natural correlations emerging in the configuration model of simplicial complexes without structural cutoff.
Bremner, Paul G.; Vazquez, Gabriel; Christiano, Daniel J.; Trout, Dawn H.
2016-01-01
Prediction of the maximum expected electromagnetic pick-up of conductors inside a realistic shielding enclosure is an important canonical problem for system-level EMC design of space craft, launch vehicles, aircraft and automobiles. This paper introduces a simple statistical power balance model for prediction of the maximum expected current in a wire conductor inside an aperture enclosure. It calculates both the statistical mean and variance of the immission from the physical design parameters of the problem. Familiar probability density functions can then be used to predict the maximum expected immission for deign purposes. The statistical power balance model requires minimal EMC design information and solves orders of magnitude faster than existing numerical models, making it ultimately viable for scaled-up, full system-level modeling. Both experimental test results and full wave simulation results are used to validate the foundational model.
Canonical Cortical Circuit Model Explains Rivalry, Intermittent Rivalry, and Rivalry Memory.
Directory of Open Access Journals (Sweden)
Shashaank Vattikuti
2016-05-01
Full Text Available It has been shown that the same canonical cortical circuit model with mutual inhibition and a fatigue process can explain perceptual rivalry and other neurophysiological responses to a range of static stimuli. However, it has been proposed that this model cannot explain responses to dynamic inputs such as found in intermittent rivalry and rivalry memory, where maintenance of a percept when the stimulus is absent is required. This challenges the universality of the basic canonical cortical circuit. Here, we show that by including an overlooked realistic small nonspecific background neural activity, the same basic model can reproduce intermittent rivalry and rivalry memory without compromising static rivalry and other cortical phenomena. The background activity induces a mutual-inhibition mechanism for short-term memory, which is robust to noise and where fine-tuning of recurrent excitation or inclusion of sub-threshold currents or synaptic facilitation is unnecessary. We prove existence conditions for the mechanism and show that it can explain experimental results from the quartet apparent motion illusion, which is a prototypical intermittent rivalry stimulus.
Canonical Cortical Circuit Model Explains Rivalry, Intermittent Rivalry, and Rivalry Memory.
Vattikuti, Shashaank; Thangaraj, Phyllis; Xie, Hua W; Gotts, Stephen J; Martin, Alex; Chow, Carson C
2016-05-01
It has been shown that the same canonical cortical circuit model with mutual inhibition and a fatigue process can explain perceptual rivalry and other neurophysiological responses to a range of static stimuli. However, it has been proposed that this model cannot explain responses to dynamic inputs such as found in intermittent rivalry and rivalry memory, where maintenance of a percept when the stimulus is absent is required. This challenges the universality of the basic canonical cortical circuit. Here, we show that by including an overlooked realistic small nonspecific background neural activity, the same basic model can reproduce intermittent rivalry and rivalry memory without compromising static rivalry and other cortical phenomena. The background activity induces a mutual-inhibition mechanism for short-term memory, which is robust to noise and where fine-tuning of recurrent excitation or inclusion of sub-threshold currents or synaptic facilitation is unnecessary. We prove existence conditions for the mechanism and show that it can explain experimental results from the quartet apparent motion illusion, which is a prototypical intermittent rivalry stimulus. PMID:27138214
Equation of motion of canonical tensor model and Hamilton-Jacobi equation of general relativity
Chen, Hua; Sato, Yuki
2016-01-01
The canonical tensor model (CTM) is a rank-three tensor model formulated as a totally constrained system in the canonical formalism. The constraint algebra of CTM has a similar structure as that of the ADM formalism of general relativity, and is studied as a discretized model for quantum gravity. In this paper, we analyze the classical equation of motion (EOM) of CTM in a formal continuum limit through a derivative expansion of the tensor up to the forth order, and show that it is the same as the EOM of a coupled system of gravity and a scalar field derived from the Hamilton-Jacobi equation with an appropriate choice of an action. The action contains a scalar field potential of an exponential form, and the system classically respects a dilatational symmetry. We find that the system has a critical dimension, given by six, over which it becomes unstable due to the wrong sign of the scalar kinetic term. In six dimensions, de Sitter spacetime becomes a solution to the EOM, signaling the emergence of a conformal s...
On the thermodynamically consistent quasiparticle model of quark gluon plasma
Kadam, Guru Prakash
2016-01-01
We give the alternative formulation of quasiparticle model of quark gluon plasma with medium dependent dispersion relation. The model is thermodynamically consistent provided the medium dependent contribution to the energy density is taken in to account. We establish the connection of our model with other variants of quasiparticle models which are thermodynamically consistent. We test the model by comparing the equation of state with the lattice gauge theory simulations of SU(3) pure gluodynamics .
Solanki, Arun
2008-01-01
The comprehension of the laws which govern any material system is greatly facilitated by considering the energy and entropy of the system in various states of which it is capable. As in the case of simply mechanics systems, the performance of mechanical work, the function which expresses the capability of the system for this kind of action also plays the leading part in the theory of equilibrium. The present book is written to explain the basic concepts, theories and equilibrium concerning thermodynamics of fluids and stationary systems, geometrical representation of thermodynamic properties
Comparison of thermodynamic databases used in geochemical modelling
International Nuclear Information System (INIS)
Four thermodynamic databases used by European groups for geochemical modelling have been compared. Thermodynamic data for both aqueous species and solid species have been listed. When the values are directly comparable any differences between them have been highlighted at two levels of significance. (author)
A thermodynamic model for Earth's hydrosphere
Armienti, P.
2011-12-01
Phanerozoic record of changes of Sea Level (SL) and Ocean Bottom Water Temperature(T)-fig. 1-, shows that most time intervals are characterised by the condition that T and SL variations are coupled (dSL/dT >0) but a relevant feature of geological record is that maxima and minima in the SL, do not always correspond to maxima and minima in the Temperature curve, moreover there are periods in which the dSL/dTsalinity. Approximating the Ocean mass with the mass of the Ocean Bottom Water, thermodynamic analysis of the energy exchanges between the Sea and the Cryosphere allows to demonstrate that the time derivative of δ18O of the Ocean Bottom Water, as recorded by Phanerozoic deep Sea sediments, is equal to the time derivative of the energy received by whole Hydrosphere from the Sun. At time steps of 50000 y, the model derives from the geological record of SL and Ocean Bottom Water Temperature, the parameter R=Eice/Esea that is the ratio between the energy spent to drive the water-ice transitions (Eice) and the energy involved in the Sea water temperature change (Esea). The model also accounts for major variations in the continental δ18O as deduced from Cenozoic subglacial hyaloclastites and hydrothermal mineralizations in Northern Victoria Land (Antarctica) . An important implication of this approach for Climate modelling is the possibility to explain the sensitivity of Earth's climate to Milancovich astronomic cycles with the maximum reached by Sea Water density at the end of Cenozoic.
Transforming the canonical piecewise-linear model into a smooth-piecewise representation.
Jimenez-Fernandez, Victor M; Jimenez-Fernandez, Maribel; Vazquez-Leal, Hector; Muñoz-Aguirre, Evodio; Cerecedo-Nuñez, Hector H; Filobello-Niño, Uriel A; Castro-Gonzalez, Francisco J
2016-01-01
A smoothed representation (based on natural exponential and logarithmic functions) for the canonical piecewise-linear model, is presented. The result is a completely differentiable formulation that exhibits interesting properties, like preserving the parameters of the original piecewise-linear model in such a way that they can be directly inherited to the smooth model in order to determine their parameters, the capability of controlling not only the smoothness grade, but also the approximation accuracy at specific breakpoint locations, a lower or equal overshooting for high order derivatives in comparison with other approaches, and the additional advantage of being expressed in a reduced mathematical form with only two types of inverse functions (logarithmic and exponential). By numerical simulation examples, this proposal is verified and well-illustrated. PMID:27652185
Physical states in the canonical tensor model from the perspective of random tensor networks
Narain, Gaurav; Sato, Yuki
2014-01-01
Tensor models, generalization of matrix models, are studied aiming for quantum gravity in dimensions larger than two. Among them, the canonical tensor model is formulated as a totally constrained system with first-class constraints, the algebra of which resembles the Dirac algebra of general relativity. When quantized, the physical states are defined to be vanished by the quantized constraints. In explicit representations, the constraint equations are a set of partial differential equations for physical wave-functions, which do not seem straightforward to solve due to their non-linear character. In this paper, after providing some explicit solutions for N = 2,3, we show that certain scale-free integration of partition functions of statistical systems on random networks, or random tensor networks more generally, provides a series of solutions for general N. Then, by generalizing this form, we also obtain various solutions for general N. Moreover, we show that the solutions for the cases with a cosmological con...
IFN signaling: how a non-canonical model led to the development of IFN mimetics
Directory of Open Access Journals (Sweden)
Howard M Johnson
2013-07-01
Full Text Available The classical model of cytokine signaling dominates our view of specific gene activation by cytokines such as the interferons (IFNs. The importance of the model extends beyond cytokines and applies to hormones such as growth hormone (GH and insulin, and growth factors such as epidermal growth factor (EGF and fibroblast growth factor (FGF. According to this model, ligand activates the cell via interaction with the extracellular domain of the receptor. This results in activation of receptor or receptor-associated tyrosine kinases, primarily of the Janus kinase (JAK family, phosphorylation and dimerization of the STAT transcription factors, which dissociate from the receptor cytoplasmic domain and translocate to the nucleus. This view ascribes no further role to the ligand, JAK kinase, or receptor in either specific gene activation or the associated epigenetic events. The presence of dimeric STATs in the nucleus essentially explains it all. Our studies have resulted in the development of a non-canonical, more complex model of IFNγ signaling that is akin to that of steroid hormone/steroid receptor signaling. We have shown that ligand, receptor, activated JAKs and STATs are associated with specific gene activation, where the receptor subunit IFNGR1 functions as a co-transcription factor and the JAKs are involved in associated epigenetic events. We found that the type I IFN system functions similarly. The fact that GH receptor, insulin receptor, EGF receptor, and FGF receptor undergo nuclear translocation upon ligand binding suggests that they may also function similarly. The steroid hormone/steroid receptor nature of type I and II IFN signaling provides insight into the specificity of signaling by members of cytokine families. The non-canonical model could also provide better understanding to more complex cytokine families such as those of IL-2 and IL-12, whose members often use the same JAKs and STATs, but also have different functions and
Thermodynamic modeling of micro heat engines for power generation
Khu, Khu; Jiang, Liudi; Markvart, Tom
2010-01-01
The need for compact, high power-density power sources has led to significant research interest in micro heat engines. However, there is a lack of suitable thermodynamic models which can be used to evaluate the power performance of micro heat engines by taking into consideration the effect of leakage and finite heat input. This work is the first to develop such a thermodynamic model to predict the upper limit of performance of micro heat engines. The model allows investigation of the effects ...
Formulations of moist thermodynamics for atmospheric modelling
Marquet, Pascal
2015-01-01
Internal energy, enthalpy and entropy are the key quantities to study thermodynamic properties of the moist atmosphere, because they correspond to the First (internal energy and enthalpy) and Second (entropy) Laws of thermodynamics. The aim of this chapter is to search for analytical formulas for the specific values of enthalpy and entropy and for the moist-air mixture composing the atmosphere. The Third Law of thermodynamics leads to the definition of absolute reference values for thermal enthalpies and entropies of all atmospheric species. It is shown in this Chapter 22 that it is possible to define and compute a general moist-air entropy potential temperature, which is really an equivalent of the moist-air specific entropy in all circumstances (saturated, or not saturated). Similarly, it is shown that it is possible to define and compute the moist-air specific enthalpy, which is different from the thermal part of what is called Moist-Static-Energy in atmospheric studies.
Critical adsorption and critical Casimir forces in the canonical ensemble.
Gross, Markus; Vasilyev, Oleg; Gambassi, Andrea; Dietrich, S
2016-08-01
Critical properties of a liquid film between two planar walls are investigated in the canonical ensemble, within which the total number of fluid particles, rather than their chemical potential, is kept constant. The effect of this constraint is analyzed within mean-field theory (MFT) based on a Ginzburg-Landau free-energy functional as well as via Monte Carlo simulations of the three-dimensional Ising model with fixed total magnetization. Within MFT and for finite adsorption strengths at the walls, the thermodynamic properties of the film in the canonical ensemble can be mapped exactly onto a grand canonical ensemble in which the corresponding chemical potential plays the role of the Lagrange multiplier associated with the constraint. However, due to a nonintegrable divergence of the mean-field order parameter profile near a wall, the limit of infinitely strong adsorption turns out to be not well-defined within MFT, because it would necessarily violate the constraint. The critical Casimir force (CCF) acting on the two planar walls of the film is generally found to behave differently in the canonical and grand canonical ensembles. For instance, the canonical CCF in the presence of equal preferential adsorption at the two walls is found to have the opposite sign and a slower decay behavior as a function of the film thickness compared to its grand canonical counterpart. We derive the stress tensor in the canonical ensemble and find that it has the same expression as in the grand canonical case, but with the chemical potential playing the role of the Lagrange multiplier associated with the constraint. The different behavior of the CCF in the two ensembles is rationalized within MFT by showing that, for a prescribed value of the thermodynamic control parameter of the film, i.e., density or chemical potential, the film pressures are identical in the two ensembles, while the corresponding bulk pressures are not. PMID:27627242
Critical adsorption and critical Casimir forces in the canonical ensemble
Gross, Markus; Vasilyev, Oleg; Gambassi, Andrea; Dietrich, S.
2016-08-01
Critical properties of a liquid film between two planar walls are investigated in the canonical ensemble, within which the total number of fluid particles, rather than their chemical potential, is kept constant. The effect of this constraint is analyzed within mean-field theory (MFT) based on a Ginzburg-Landau free-energy functional as well as via Monte Carlo simulations of the three-dimensional Ising model with fixed total magnetization. Within MFT and for finite adsorption strengths at the walls, the thermodynamic properties of the film in the canonical ensemble can be mapped exactly onto a grand canonical ensemble in which the corresponding chemical potential plays the role of the Lagrange multiplier associated with the constraint. However, due to a nonintegrable divergence of the mean-field order parameter profile near a wall, the limit of infinitely strong adsorption turns out to be not well-defined within MFT, because it would necessarily violate the constraint. The critical Casimir force (CCF) acting on the two planar walls of the film is generally found to behave differently in the canonical and grand canonical ensembles. For instance, the canonical CCF in the presence of equal preferential adsorption at the two walls is found to have the opposite sign and a slower decay behavior as a function of the film thickness compared to its grand canonical counterpart. We derive the stress tensor in the canonical ensemble and find that it has the same expression as in the grand canonical case, but with the chemical potential playing the role of the Lagrange multiplier associated with the constraint. The different behavior of the CCF in the two ensembles is rationalized within MFT by showing that, for a prescribed value of the thermodynamic control parameter of the film, i.e., density or chemical potential, the film pressures are identical in the two ensembles, while the corresponding bulk pressures are not.
Molecular Thermodynamic Model for Polyelectrolyte Solutions with Added Salts
Institute of Scientific and Technical Information of China (English)
ZHANGBo; CAIJun; 等
2002-01-01
A molecular thermodynamic model of polyelectrolyte developed previously was extended to polyelectrolyte solutions with added salts.Thermodynamic properties,such as activity coefficients of polyelectrolytes or added salts and osmotic coefficients of solvent, of a number of aqueous mixtures of polyelectrolytes and salts are analyzed with the proposed model.Successful correlation is obtained in the range of moderate or higher polyion concentration.For the same sample,thermodynamic properties of polyelectrolytes with and without simple electrolytes can be predicted mutually using parameters from regression data.
The integrated model of sport confidence: a canonical correlation and mediational analysis.
Koehn, Stefan; Pearce, Alan J; Morris, Tony
2013-12-01
The main purpose of the study was to examine crucial parts of Vealey's (2001) integrated framework hypothesizing that sport confidence is a mediating variable between sources of sport confidence (including achievement, self-regulation, and social climate) and athletes' affect in competition. The sample consisted of 386 athletes, who completed the Sources of Sport Confidence Questionnaire, Trait Sport Confidence Inventory, and Dispositional Flow Scale-2. Canonical correlation analysis revealed a confidence-achievement dimension underlying flow. Bias-corrected bootstrap confidence intervals in AMOS 20.0 were used in examining mediation effects between source domains and dispositional flow. Results showed that sport confidence partially mediated the relationship between achievement and self-regulation domains and flow, whereas no significant mediation was found for social climate. On a subscale level, full mediation models emerged for achievement and flow dimensions of challenge-skills balance, clear goals, and concentration on the task at hand. PMID:24334324
The Basic Concepts of the General Linear Model (GLM): Canonical Correlation Analysis (CCA) as a GLM.
Kimbell, Anne-Marie
This paper illustrates how canonical correlation analysis can be used to implement all the parametric tests that canonical methods subsume as special cases. The point is heuristic: all analyses are correlational, apply weights to measured variables to create synthetic variables, and require the interpretation of both weights and structure…
Directory of Open Access Journals (Sweden)
Adolfo Ribeiro
2015-03-01
Full Text Available Planets and stars are often capable of generating their own magnetic fields. This occurs through dynamo processes occurring via turbulent convective stirring of their respective molten metal-rich cores and plasma-based convection zones. Present-day numerical models of planetary and stellar dynamo action are not carried out using fluids properties that mimic the essential properties of liquid metals and plasmas (e.g., using fluids with thermal Prandtl numbers Pr < 1 and magnetic Prandtl numbers Pm ≪ 1. Metal dynamo simulations should become possible, though, within the next decade. In order then to understand the turbulent convection phenomena occurring in geophysical or astrophysical fluids and next-generation numerical models thereof, we present here canonical, end-member examples of thermally-driven convection in liquid gallium, first with no magnetic field or rotation present, then with the inclusion of a background magnetic field and then in a rotating system (without an imposed magnetic field. In doing so, we demonstrate the essential behaviors of convecting liquid metals that are necessary for building, as well as benchmarking, accurate, robust models of magnetohydrodynamic processes in Pm ≪ Pr < 1 geophysical and astrophysical systems. Our study results also show strong agreement between laboratory and numerical experiments, demonstrating that high resolution numerical simulations can be made capable of modeling the liquid metal convective turbulence needed in accurate next-generation dynamo models.
Planck Limits on Non-canonical Generalizations of Large-field Inflation Models
Stein, Nina K
2016-01-01
In this paper, we consider two case examples of Dirac-Born-Infeld (DBI) generalizations of canonical large-field inflation models, characterized by a reduced sound speed, $c_{S} < 1$. The reduced speed of sound lowers the tensor-scalar ratio, improving the fit of the models to the data, but increases the equilateral-mode non-Gaussianity, $f^\\mathrm{equil.}_\\mathrm{NL}$, which the latest results from the Planck satellite constrain by a new upper bound. We examine constraints on these models in light of the most recent Planck and BICEP/Keck results, and find that they have a greatly decreased window of viability. The upper bound on $f^\\mathrm{equil.}_\\mathrm{NL}$ corresponds to a lower bound on the sound speed and a corresponding lower bound on the tensor-scalar ratio of $r \\sim 0.01$, so that near-future Cosmic Microwave Background observations may be capable of ruling out entire classes of DBI inflation models. The result is, however, not universal: infrared-type DBI inflation models, where the speed of so...
Thermodynamical Aspects of Modified Holographic Dark Energy Model
Li, Hui; Zhang, Yi
2014-07-01
We investigate the unified first law and the generalized second law in a modified holographic dark energy model. The thermodynamical analysis on the apparent horizon can work and the corresponding entropy formula is extracted from the systematic algorithm. The entropy correction term depends on the extra-dimension number of the brane as expected, but the interplay between the correction term and the extra dimensions is more complicated. With the unified first law of thermodynamics well-founded, the generalized second law of thermodynamics is discussed and it is found that the second law can be violated in certain circumstances. Particularly, if the number of the extra dimensions is larger than one, the generalized law of thermodynamics is always satisfied; otherwise, the validity of the second law can only be guaranteed with the Hubble radius greatly smaller than the crossover scale rc of the 5-dimensional DGP model.
Thermodynamical Aspects of Modified Holographic Dark Energy Model
International Nuclear Information System (INIS)
We investigate the unified first law and the generalized second law in a modified holographic dark energy model. The thermodynamical analysis on the apparent horizon can work and the corresponding entropy formula is extracted from the systematic algorithm. The entropy correction term depends on the extra-dimension number of the brane as expected, but the interplay between the correction term and the extra dimensions is more complicated. With the unified first law of thermodynamics well-founded, the generalized second law of thermodynamics is discussed and it is found that the second law can be violated in certain circumstances. Particularly, if the number of the extra dimensions is larger than one, the generalized law of thermodynamics is always satisfied; otherwise, the validity of the second law can only be guaranteed with the Hubble radius greatly smaller than the crossover scale rc of the 5-dimensional DGP model. (geophysics, astronomy, and astrophysics)
Thermodynamical aspects of modified holographic dark energy model
Li, Hui
2014-01-01
We investigate the unified first law and the generalized second law in a modified holographic dark energy model. The thermodynamical analysis on the apparent horizon can work and the corresponding entropy formula is extracted from the systematic algorithm. The entropy correction term depends on the extra-dimension number of the brane as expected, but the interplay between the correction term and the extra dimensions is more complicated. With the unified first law of thermodynamics well-founded, the generalized second law of thermodynamics is discussed and it's found that the second law can be violated in certain circumstances. Particularly, if the number of the extra dimensions is larger than one, the generalized law of thermodynamics is always satisfied; otherwise, the validity of the second law can only be guaranteed with the Hubble radius greatly smaller than the crossover scale $r_c$ of the $5$-dimensional DGP model.
Thermodynamic Behavior of particular $f(R,T)$ Gravity Models
Sharif, M
2014-01-01
We investigate the thermodynamics at the apparent horizon of the FRW universe in $f(R,T)$ theory under non-equilibrium description. The laws of thermodynamics have been discussed for two particular models of $f(R,T)$ theory. The first law of thermodynamics is expressed in the form of Clausius relation $T_hd\\hat{S}_h=\\delta{Q}$, where $\\delta{Q}=-d\\hat{E}+Wd\\mathbb{V}+T_hd_{\\jmath}\\hat{S}$ is the energy flux across the horizon and $d_{\\jmath}\\hat{S}$ is the entropy production term. Furthermore, the conditions to preserve the generalized second law of thermodynamics are established with the constraints of positive temperature and attractive gravity. We have illustrated our results for some concrete models in this theory.
Lovelock black hole thermodynamics in a string cloud model
Lee, Tae-Hun; Ghosh, Sushant G.; Maharaj, Sunil D.(Astrophysics and Cosmology Research Unit, School of Mathematics, Statistics and Computer Science, University of KwaZulu-Natal, Private Bag 54001, 4000, Durban, South Africa); Baboolal, Dharmanand
2015-01-01
The Lovelock theory is an extension of general relativity to higher dimensions. We study the Lovelock black hole for a string cloud model in arbitrary dimensional spacetime, and in turn also analyze its thermodynamical properties. Indeed, we compute the mass, temperature and entropy of the black hole and also perform a thermodynamical stability analysis. The phase structure suggests that the Hawking-Page phase transition is achievable. It turns out that the presence of the Lovelock terms and/...
On the area operators of the Husain-Kuchar-Rovelli model and Canonical/Loop Quantum Gravity
AMELINO-CAMELIA, Giovanni
1998-01-01
I investigate the relation between an operative definition of the area of a surface specified by matter fields and the area operators recently introduced in the canonical/loop approach to Quantum Gravity and in Rovelli's variant of the Husain-Kuchar Quantum-Gravity toy model. The results suggest that the discreteness of the spectra of the area operators might not be observable.
Canonical Modeling of the Multi-Scale Regulation of the Heat Stress Response in Yeast
Directory of Open Access Journals (Sweden)
Luis L. Fonseca
2012-02-01
Full Text Available Heat is one of the most fundamental and ancient environmental stresses, and response mechanisms are found in prokaryotes and shared among most eukaryotes. In the budding yeast Saccharomyces cerevisiae, the heat stress response involves coordinated changes at all biological levels, from gene expression to protein and metabolite abundances, and to temporary adjustments in physiology. Due to its integrative multi-level-multi-scale nature, heat adaptation constitutes a complex dynamic process, which has forced most experimental and modeling analyses in the past to focus on just one or a few of its aspects. Here we review the basic components of the heat stress response in yeast and outline what has been done, and what needs to be done, to merge the available information into computational structures that permit comprehensive diagnostics, interrogation, and interpretation. We illustrate the process in particular with the coordination of two metabolic responses, namely the dramatic accumulation of the protective disaccharide trehalose and the substantial change in the profile of sphingolipids, which in turn affect gene expression. The proposed methods primarily use differential equations in the canonical modeling framework of Biochemical Systems Theory (BST, which permits the relatively easy construction of coarse, initial models even in systems that are incompletely characterized.
Evaluation of the Thermodynamic Models for the Thermal Diffusion Factor
DEFF Research Database (Denmark)
Gonzalez-Bagnoli, Mariana G.; Shapiro, Alexander; Stenby, Erling Halfdan
2003-01-01
Over the years, several thermodynamic models for the thermal diffusion factors for binary mixtures have been proposed. The goal of this paper is to test some of these models in combination with different equations of state. We tested the following models: those proposed by Rutherford and Drickamer...
A Canonical Response in Rainfall Characteristics to Global Warming: Projections by IPCC CMIP5 Models
Lau, William K. M.; Wu, H. T.; Kim, K. M.
2012-01-01
Changes in rainfall characteristics induced by global warming are examined based on probability distribution function (PDF) analysis, from outputs of 14 IPCC (Intergovernmental Panel on Climate Change), CMIP (5th Coupled Model Intercomparison Project) models under various scenarios of increased CO2 emissions. Results show that collectively CMIP5 models project a robust and consistent global and regional rainfall response to CO2 warming. Globally, the models show a 1-3% increase in rainfall per degree rise in temperature, with a canonical response featuring large increase (100-250 %) in frequency of occurrence of very heavy rain, a reduction (5-10%) of moderate rain, and an increase (10-15%) of light rain events. Regionally, even though details vary among models, a majority of the models (>10 out of 14) project a consistent large scale response with more heavy rain events in climatologically wet regions, most pronounced in the Pacific ITCZ and the Asian monsoon. Moderate rain events are found to decrease over extensive regions of the subtropical and extratropical oceans, but increases over the extratropical land regions, and the Southern Oceans. The spatial distribution of light rain resembles that of moderate rain, but mostly with opposite polarity. The majority of the models also show increase in the number of dry events (absence or only trace amount of rain) over subtropical and tropical land regions in both hemispheres. These results suggest that rainfall characteristics are changing and that increased extreme rainfall events and droughts occurrences are connected, as a consequent of a global adjustment of the large scale circulation to global warming.
Thermodynamic state ensemble models of cis-regulation.
Directory of Open Access Journals (Sweden)
Marc S Sherman
Full Text Available A major goal in computational biology is to develop models that accurately predict a gene's expression from its surrounding regulatory DNA. Here we present one class of such models, thermodynamic state ensemble models. We describe the biochemical derivation of the thermodynamic framework in simple terms, and lay out the mathematical components that comprise each model. These components include (1 the possible states of a promoter, where a state is defined as a particular arrangement of transcription factors bound to a DNA promoter, (2 the binding constants that describe the affinity of the protein-protein and protein-DNA interactions that occur in each state, and (3 whether each state is capable of transcribing. Using these components, we demonstrate how to compute a cis-regulatory function that encodes the probability of a promoter being active. Our intention is to provide enough detail so that readers with little background in thermodynamics can compose their own cis-regulatory functions. To facilitate this goal, we also describe a matrix form of the model that can be easily coded in any programming language. This formalism has great flexibility, which we show by illustrating how phenomena such as competition between transcription factors and cooperativity are readily incorporated into these models. Using this framework, we also demonstrate that Michaelis-like functions, another class of cis-regulatory models, are a subset of the thermodynamic framework with specific assumptions. By recasting Michaelis-like functions as thermodynamic functions, we emphasize the relationship between these models and delineate the specific circumstances representable by each approach. Application of thermodynamic state ensemble models is likely to be an important tool in unraveling the physical basis of combinatorial cis-regulation and in generating formalisms that accurately predict gene expression from DNA sequence.
Thermodynamic modeling of the Co-Fe-O system
DEFF Research Database (Denmark)
Zhang, Weiwei; Chen, Ming
2013-01-01
As a part of the research project aimed at developing a thermodynamic database of the La-Sr-Co-Fe-O system for applications in Solid Oxide Fuel Cells (SOFCs), the Co-Fe-O subsystem was thermodynamically re-modeled in the present work using the CALPHAD methodology. The solid phases were described ...... data. The modeling covers a temperature range from 298 K to 3000 K and oxygen partial pressure from 10-16 to 102 bar. A good agreement with the experimental data was shown. Improvements were made as compared to previous modeling results. © 2013 Elsevier Ltd....
Computing with a canonical neural circuits model with pool normalization and modulating feedback.
Brosch, Tobias; Neumann, Heiko
2014-12-01
Evidence suggests that the brain uses an operational set of canonical computations like normalization, input filtering, and response gain enhancement via reentrant feedback. Here, we propose a three-stage columnar architecture of cascaded model neurons to describe a core circuit combining signal pathways of feedforward and feedback processing and the inhibitory pooling of neurons to normalize the activity. We present an analytical investigation of such a circuit by first reducing its detail through the lumping of initial feedforward response filtering and reentrant modulating signal amplification. The resulting excitatory-inhibitory pair of neurons is analyzed in a 2D phase-space. The inhibitory pool activation is treated as a separate mechanism exhibiting different effects. We analyze subtractive as well as divisive (shunting) interaction to implement center-surround mechanisms that include normalization effects in the characteristics of real neurons. Different variants of a core model architecture are derived and analyzed--in particular, individual excitatory neurons (without pool inhibition), the interaction with an inhibitory subtractive or divisive (i.e., shunting) pool, and the dynamics of recurrent self-excitation combined with divisive inhibition. The stability and existence properties of these model instances are characterized, which serve as guidelines to adjust these properties through proper model parameterization. The significance of the derived results is demonstrated by theoretical predictions of response behaviors in the case of multiple interacting hypercolumns in a single and in multiple feature dimensions. In numerical simulations, we confirm these predictions and provide some explanations for different neural computational properties. Among those, we consider orientation contrast-dependent response behavior, different forms of attentional modulation, contrast element grouping, and the dynamic adaptation of the silent surround in extraclassical
An introduction to thermodynamics and statistical mechanics
Saxena, A K
2016-01-01
An Introduction to Thermodynamics and Statistical Mechanics aims to serve as a text book for undergraduate hons.and postgraduate students of physics. The book covers First Law of Thermodynamics, Entropy and Second Law ofThermodynamics, Thermodynamic Relations, The Statistical Basis of Thermodynamics, Microcanonical Ensemble,Classical Statistical and Canonical Distribution, Grand Canonical Ensemble, Quantum Statistical Mechanics, PhaseTransitions, Fluctuations, Irreversible Processes and Transport Phenomena (Diffusion).SALIENT FEATURES:iC* Offers students a conceptual development of the subjectiC* Review questions at the end of chapters.NEW TO THE SECOND EDITIONiC* PVT SurfacesiC* Real Heat EnginesiC* Van der Waals Models (Qualitative Considerations)iC* Cluster ExpansioniC* Brownian Motion (Einstein's Theory)
Deconfinement and Thermodynamics in 5D Holographic Models of QCD
Gursoy, Umut
2009-01-01
We review 5D holographic approaches to finite temperature QCD. Thermodynamic properties of the "hard-wall" and the "soft-wall" models are derived. Various non-realistic features in these models are cured by the set-up of improved holographic QCD, that we review here.
Structured modeling for processes: A thermodynamical network theory
Couenne, Françoise; Jallut, Christian; Maschke, Bernhard; Tayakout, Melaz; Breedveld, Peter C.
2008-01-01
We review the use of bond graphs for modeling of physico-chemical processes. We recall that bond graphs define a circuit-type language which root on a thermodynamical consistent definition of its network elements. We present the bond graph basic elements in the light of lumped models arising from ch
A Thermodynamic Mixed-Solid Asphaltene Precipitation Model
DEFF Research Database (Denmark)
Lindeloff, Niels; Heidemann, R.A.; Andersen, Simon Ivar;
1998-01-01
A simple model for the prediction of asphaltene precipitation is proposed. The model is based on an equation of state and uses standard thermodynamics, thus assuming that the precipitation phenomenon is a reversible process. The solid phase is treated as an ideal multicomponent mixture. An activi...
Thermodynamic modeling of the Au-Sb-Si ternary system
Energy Technology Data Exchange (ETDEWEB)
Wang, J., E-mail: jiang.wang@empa.ch [School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin, Guangxi 541004 (China); Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Joining and Interface Technology, Uberlandstrasse 129, Duebendorf, Zuerich CH-8600 (Switzerland); Liu, Y.J. [Western Transportation Institute, Montana State University, Bozeman, MT 59715 (United States); Liu, L.B. [School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083 (China); Zhou, H.Y. [School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin, Guangxi 541004 (China); Jin, Z.P. [School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083 (China)
2011-02-10
Research highlights: > Thermodynamic optimization of the Au-Sb binary system was updated. > The Si-Sb binary system was assessed from critical review of experimental information. > Thermodynamic modeling of the Au-Sb-Si ternary system was performed. > The phase relations of this ternary system are useful to design Au-based solders. - Abstract: Thermodynamic optimization of the Au-Sb binary system was updated as well as the Si-Sb binary system was assessed thermodynamically using the CALPHAD method based on the critical review of the available experimental information from the published literature. The solution phases including liquid, fcc{sub A}1(Au), diamond{sub A}4(Si) and rhombohedral{sub A}7(Sb), are modeled as substitutional solutions and their excess Gibbs energies are expressed by a Redlich-Kister polynomial. The solubility of Si in the intermetallic compound AuSb{sub 2} is not taken into account because of the lack of experimental information. Combined with previous assessment of the Au-Si binary system, thermodynamic modeling of the Au-Sb-Si ternary system was performed to reproduce well the measured phase equilibria. The liquidus projection and several vertical sections of this ternary system were calculated, which are in reasonable agreement with the reported experimental data.
Institute of Scientific and Technical Information of China (English)
胡继敏; 金家善; 严志腾
2013-01-01
The thermodynamic charge performance of a variable-mass thermodynamic system was investigated by the simulation modeling and experimental analysis. Three sets of experiments were conducted for various charge time and charge steam flow under three different control strategies of charge valve. Characteristic performance parameters from the average sub-cooled degree and the charging energy coefficient point of views were also defined to evaluate and predict the charge performance of system combined with the simulation model and experimental data. The results show that the average steam flow reflects the average sub-cooled degree qualitatively, while the charging energy coefficients of 74.6%, 69.9% and 100% relate to the end value of the average sub-cooled degree at 2.1, 2.9 and 0 respectively for the three sets of experiments. The mean and maximum deviations of the results predicted from those by experimental data are smaller than 6.8% and 10.8%, respectively. In conclusion, the decrease of average steam flow can effectively increase the charging energy coefficient in the same charge time condition and therefore improve the thermodynamic charge performance of system. While the increase of the charging energy coefficient by extending the charge time needs the consideration of the operating frequency for steam users.
Indian Academy of Sciences (India)
W. X. Zhong
2014-09-01
In this paper, we use the canonical ensemble model to discuss the radiation of a Schwarzschild–de Sitter black hole on the black hole horizon. Using this model, we calculate the probability distribution from function of the emission shell. And the statistical meaning which compare with the distribution function is used to investigate the black hole tunnelling radiation spectrum.We also discuss the mechanism of information flowing from the black hole.
Systematic assignment of thermodynamic constraints in metabolic network models
Directory of Open Access Journals (Sweden)
Heinemann Matthias
2006-11-01
Full Text Available Abstract Background The availability of genome sequences for many organisms enabled the reconstruction of several genome-scale metabolic network models. Currently, significant efforts are put into the automated reconstruction of such models. For this, several computational tools have been developed that particularly assist in identifying and compiling the organism-specific lists of metabolic reactions. In contrast, the last step of the model reconstruction process, which is the definition of the thermodynamic constraints in terms of reaction directionalities, still needs to be done manually. No computational method exists that allows for an automated and systematic assignment of reaction directions in genome-scale models. Results We present an algorithm that – based on thermodynamics, network topology and heuristic rules – automatically assigns reaction directions in metabolic models such that the reaction network is thermodynamically feasible with respect to the production of energy equivalents. It first exploits all available experimentally derived Gibbs energies of formation to identify irreversible reactions. As these thermodynamic data are not available for all metabolites, in a next step, further reaction directions are assigned on the basis of network topology considerations and thermodynamics-based heuristic rules. Briefly, the algorithm identifies reaction subsets from the metabolic network that are able to convert low-energy co-substrates into their high-energy counterparts and thus net produce energy. Our algorithm aims at disabling such thermodynamically infeasible cyclic operation of reaction subnetworks by assigning reaction directions based on a set of thermodynamics-derived heuristic rules. We demonstrate our algorithm on a genome-scale metabolic model of E. coli. The introduced systematic direction assignment yielded 130 irreversible reactions (out of 920 total reactions, which corresponds to about 70% of all irreversible
Thermodynamics-based models of transcriptional regulation with gene sequence.
Wang, Shuqiang; Shen, Yanyan; Hu, Jinxing
2015-12-01
Quantitative models of gene regulatory activity have the potential to improve our mechanistic understanding of transcriptional regulation. However, the few models available today have been based on simplistic assumptions about the sequences being modeled or heuristic approximations of the underlying regulatory mechanisms. In this work, we have developed a thermodynamics-based model to predict gene expression driven by any DNA sequence. The proposed model relies on a continuous time, differential equation description of transcriptional dynamics. The sequence features of the promoter are exploited to derive the binding affinity which is derived based on statistical molecular thermodynamics. Experimental results show that the proposed model can effectively identify the activity levels of transcription factors and the regulatory parameters. Comparing with the previous models, the proposed model can reveal more biological sense.
THERMODYNAMIC MODELING AND FIRST-PRINCIPLES CALCULATIONS
Energy Technology Data Exchange (ETDEWEB)
Turchi, P; Abrikosov, I; Burton, B; Fries, S; Grimvall, G; Kaufman, L; Korzhavyi, P; Manga, R; Ohno, M; Pisch, A; Scott, A; Zhang, W
2005-12-15
The increased application of quantum mechanical-based methodologies to the study of alloy stability has required a re-assessment of the field. The focus is mainly on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio methods with their approximations, constraints, and limitations, recommendations are made for a good usage of first-principles codes with a set of qualifiers. Examples are given to illustrate the power and the limitations of ab initio codes. However, despite the ''success'' of these methodologies, thermodynamics of complex multi-component alloys, as used in engineering applications, requires a more versatile approach presently afforded within CALPHAD. Hence, in a second part, the links that presently exist between ab initio methodologies, experiments, and CALPHAD approach are examined with illustrations. Finally, the issues of dynamical instability and of the role of lattice vibrations that still constitute the subject of ample discussions within the CALPHAD community are revisited in the light of the current knowledge with a set of recommendations.
Lee, S J
2002-01-01
Various phenomenological models of particle multiplicity distributions are discussed using a general form of the grand canonical partition function. These phenomenological models include a wide range of varied processes such as coherent emission or Poisson processes, chaotic emission resulting in a negative binomial distribution, combinations of coherent and chaotic processes called signal/noise distributions, and models based on field emission from Lorentzian line shapes leading to Lorentz/Catalan distributions. These specific cases can be written as special cases of a more general distribution. Using this grand canonical approach moments and cumulants, combinants, hierarchical structure, void scaling relations, KNO scaling features, clan variables and branching laws associated with stochastic or ancestral variables are discussed. It is shown that just looking at the mean and fluctuation of data is not enough to distinguish these distributions or the underlying mechanism. A generalization of the Poisson tran...
Advances on statistical/thermodynamical models for unpolarized structure functions
International Nuclear Information System (INIS)
During the eights and nineties many statistical/thermodynamical models were proposed to describe the nucleons’ structure functions and distribution of the quarks in the hadrons. Most of these models describe the compound quarks and gluons inside the nucleon as a Fermi / Bose gas respectively, confined in a MIT bag with continuous energy levels. Another models considers discrete spectrum. Some interesting features of the nucleons are obtained by these models, like the sea asymmetries -d/-u and -d–-u.
Dallaire-Demers, Pierre-Luc; Wilhelm, Frank K.
2016-03-01
Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model whose thermodynamic properties can be computed from its grand-canonical potential. In general, there is no closed-form expression of the grand-canonical potential for lattices of more than one spatial dimension, but solutions can be numerically approximated using cluster methods. To model long-range effects such as order parameters, a powerful method to compute the cluster's Green's function consists of finding its self-energy through a variational principle. This allows the possibility of studying various phase transitions at finite temperature in the Fermi-Hubbard model. However, a classical cluster solver quickly hits an exponential wall in the memory (or computation time) required to store the computation variables. Here it is shown theoretically that the cluster solver can be mapped to a subroutine on a quantum computer whose quantum memory usage scales linearly with the number of orbitals in the simulated cluster and the number of measurements scales quadratically. A quantum computer with a few tens of qubits could therefore simulate the thermodynamic properties of complex fermionic lattices inaccessible to classical supercomputers.
Modelling grain growth in the framework of Rational Extended Thermodynamics
Kertsch, Lukas; Helm, Dirk
2016-05-01
Grain growth is a significant phenomenon for the thermomechanical processing of metals. Since the mobility of the grain boundaries is thermally activated and energy stored in the grain boundaries is released during their motion, a mutual interaction with the process conditions occurs. To model such phenomena, a thermodynamic framework for the representation of thermomechanical coupling phenomena in metals including a microstructure description is required. For this purpose, Rational Extended Thermodynamics appears to be a useful tool. We apply an entropy principle to derive a thermodynamically consistent model for grain coarsening due to the growth and shrinkage of individual grains. Despite the rather different approaches applied, we obtain a grain growth model which is similar to existing ones and can be regarded as a thermodynamic extension of that by Hillert (1965) to more general systems. To demonstrate the applicability of the model, we compare our simulation results to grain growth experiments in pure copper by different authors, which we are able to reproduce very accurately. Finally, we study the implications of the energy release due to grain growth on the energy balance. The present unified approach combining a microstructure description and continuum mechanics is ready to be further used to develop more elaborate material models for complex thermo-chemo-mechanical coupling phenomena.
Thermodynamical properties of Strunz’s quantum dissipative models
Energy Technology Data Exchange (ETDEWEB)
Zen, Freddy P. [Theoretical Physics Laboratory (THEPI), Department of Physics, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132 (Indonesia); Indonesia Center for Theoretical and Mathematical Physics (ICTMP), Jl. Ganesha 10, Bandung 40132 (Indonesia); Sulaiman, A. [Indonesia Center for Theoretical and Mathematical Physics (ICTMP), Jl. Ganesha 10, Bandung 40132 (Indonesia); Geostech Laboratory, Badan Pengkajian dan Penerapan Teknologi (BPPT), Kawasan Puspiptek Serpong, Tanggerang Selatan (Indonesia)
2015-09-30
The existence of the negative of specific heat from quantum dissipative theory is investigated. Strunz’s quantum dissipative model will be used in this studies. The thermodynamical properties will be studied starts out from the thermo-dynamic partition function of the dissipative system. The path integral technique is used to calculate the partition function under consideration. The results shows that the specific heat can be negative if the damping parameter more than a half the oscillator frequency and also occur at low temperatures. For damping factor greater than the frequency of harmonic oscillator then specific heat will oscillate at low temperatures and approaching normal conditions at a high temperature.
Thermodynamic model of natural, medieval and nuclear waste glass durability
International Nuclear Information System (INIS)
A thermodynamic model of glass durability based on hydration of structural units has been applied to natural glass, medieval window glasses, and glasses containing nuclear waste. The relative durability predicted from the calculated thermodynamics correlates directly with the experimentally observed release of structural silicon in the leaching solution in short-term laboratory tests. By choosing natural glasses and ancient glasses whose long-term performance is known, and which bracket the durability of waste glasses, the long-term stability of nuclear waste glasses can be interpolated among these materials. The current Savannah River defense waste glass formulation is as durable as natural basalt from the Hanford Reservation (106 years old). The thermodynamic hydration energy is shown to be related to the bond energetics of the glass. 69 references, 2 figures, 1 table
Thermodynamics of O(N) sigma models : 1/N corrections
Andersen, JO; Boer, D; Warringa, HJ
2004-01-01
The thermodynamics of the O(N) linear and nonlinear sigma models in 3+1 dimensions is studied. We calculate the pressure to next-to-leading order in the 1/N expansion and show that at this order, temperature-independent renormalization is only possible at the minimum of the effective potential. The
Brambilla, M; Ugoccioni, R
2006-01-01
Theorems on zeros of the truncated generating function in the complex plane are reviewed. When examined in the framework of a statistical model of high energy collisions based on the negative binomial (Pascal) multiplicity distribution, these results lead to maps of zeros of the grand canonical partition function which allow us to interpret in a novel way different classes of events in pp collisions at LHC c.m. energies.
Brambilla, M.; Giovannini, A.; Ugoccioni, R.
2006-06-01
Theorems on zeros of the truncated generating function in the complex plane are reviewed. When examined in the framework of a statistical model of high energy collisions based on the negative binomial (Pascal) multiplicity distribution, these results lead to maps of zeros of the grand canonical partition function which allow us to interpret in a novel way different classes of events in pp collisions at LHC c.m. energies.
Brambilla, M.; Giovannini, A.; Ugoccioni, R.
2005-01-01
Theorems on zeroes of the truncated generating function in the complex plane are reviewed. When examined in the framework of a statistical model of high energy collisions based on the negative binomial (Pascal) multiplicity distribution, these results lead to maps of zeroes of the grand canonical partition function which allow to interpret in a novel way different classes of events in pp collisions at LHC c.m. energies.
A unified viscoplasticity constitutive model based on irreversible thermodynamics
Institute of Scientific and Technical Information of China (English)
2008-01-01
A unified viscoplasticity constitutive model for metal materials is developed within the framework of irreversible thermodynamics, and an expression for the Helmholtz free energy function involving the parameters reflecting kinematic hardening and isotropic hardening is given. At the same time a non-associated flow potential function including the corresponding state variables is also given, from which the flow equation and the evolution equations of the internal state variables are derived. Thus, a general theoretical framework constructing a unified viscoplasticity constitutive model is given. Compared with the typical unified viscoplasticity constitutive models, the presented model evidently satisfies the irreversible thermodynamics laws. Moreover, this method not only provides a new theoretical foundation for further development of the unified viscoplasticity constitutive model, but also gives a new theoretical framework for the stress-strain analysis of more materials.
A unified viscoplasticity constitutive model based on irreversible thermodynamics
Institute of Scientific and Technical Information of China (English)
LIU ChangChun; LV HeXiang; GUAN Ping
2008-01-01
A unified viscoplasticity constitutive model for metal materials is developed within the framework of irreversible thermodynamics, and an expression for the Helmholtz free energy function involving the parameters reflecting kinematic hardening and isotropic hardening is given. At the same time a non-associated flow potential function including the corresponding state variables is also given, from which the flow equation and the evolution equations of the internal state variables are derived. Thus, a general theoretical framework constructing a unified viscoplasticity con-stitutive model is given. Compared with the typical unified viscoplasticity constitu-tive models, the presented model evidently satisfies the irreversible thermody-namics laws. Moreover, this method not only provides a new theoretical foundation for further development of the unified viscoplasticity constitutive model, but also gives a new theoretical framework for the stress-strain analysis of more materials.
Numerical and experimental verification of physical blast thermodynamic model
Chorowski, Maciej; Iluk, Artur; Grabowski, Maciej; Jędrusyna, Artur
2015-12-01
Helium inventory in big cryogenic systems may be of the order of hundred tons. During the warm up of the machine the helium has to be stored in warm pressurized tanks. A potential rupture of the tank may create a danger to adjacent objects. In order to formulate recommendations concerning storage of compressed gases in close vicinity of nuclear installations, a thermodynamic model of physical blast has been formulated. The model has been experimentally verified in a laboratory scale test rig. To simulate rupture of compressed gas storage tanks, plastic tanks have been used. Scaling of the results to real cases like ITER compressed gas inventory requires good understanding of potential rupture of high volume gas storage tanks. Numerical model of tanks rupture have been elaborated and verified against experimental results. The model allows scaling of thermodynamic simplified description to real gas storage installations.
Integrated thermodynamic model for ignition target performance
Directory of Open Access Journals (Sweden)
Springer P.T.
2013-11-01
Full Text Available We have derived a 3-dimensional synthetic model for NIF implosion conditions, by predicting and optimizing fits to a broad set of x-ray and nuclear diagnostics obtained on each shot. By matching x-ray images, burn width, neutron time-of-flight ion temperature, yield, and fuel ρr, we obtain nearly unique constraints on conditions in the hotspot and fuel in a model that is entirely consistent with the observables. This model allows us to determine hotspot density, pressure, areal density (ρr, total energy, and other ignition-relevant parameters not available from any single diagnostic. This article describes the model and its application to National Ignition Facility (NIF tritium–hydrogen–deuterium (THD and DT implosion data, and provides an explanation for the large yield and ρr degradation compared to numerical code predictions.
De Siena, Silvio; Di Lisi, Antonio; Illuminati, Fabrizio
2002-01-01
We introduce nonlinear canonical transformations that yield effective Hamiltonians of multiphoton down conversion processes, and we define the associated non-Gaussian multiphoton squeezed states as the coherent states of the multiphoton Hamiltonians. We study in detail the four-photon processes and the associated non-Gaussian four-photon squeezed states. The realization of squeezing, the behavior of the field statistics, and the structure of the phase space distributions show that these state...
Twenty lectures on thermodynamics
Buchdahl, H A
2013-01-01
Twenty Lectures on Thermodynamics is a course of lectures, parts of which the author has given various times over the last few years. The book gives the readers a bird's eye view of phenomenological and statistical thermodynamics. The book covers many areas in thermodynamics such as states and transition; adiabatic isolation; irreversibility; the first, second, third and Zeroth laws of thermodynamics; entropy and entropy law; the idea of the application of thermodynamics; pseudo-states; the quantum-static al canonical and grand canonical ensembles; and semi-classical gaseous systems. The text
Length-independent structural similarities enrich the antibody CDR canonical class model
Nowak, Jaroslaw; Baker, Terry; Georges, Guy; Kelm, Sebastian; Klostermann, Stefan; Shi, Jiye; Sridharan, Sudharsan; Deane, Charlotte M.
2016-01-01
ABSTRACT Complementarity-determining regions (CDRs) are antibody loops that make up the antigen binding site. Here, we show that all CDR types have structurally similar loops of different lengths. Based on these findings, we created length-independent canonical classes for the non-H3 CDRs. Our length variable structural clusters show strong sequence patterns suggesting either that they evolved from the same original structure or result from some form of convergence. We find that our length-independent method not only clusters a larger number of CDRs, but also predicts canonical class from sequence better than the standard length-dependent approach. To demonstrate the usefulness of our findings, we predicted cluster membership of CDR-L3 sequences from 3 next-generation sequencing datasets of the antibody repertoire (over 1,000,000 sequences). Using the length-independent clusters, we can structurally classify an additional 135,000 sequences, which represents a ∼20% improvement over the standard approach. This suggests that our length-independent canonical classes might be a highly prevalent feature of antibody space, and could substantially improve our ability to accurately predict the structure of novel CDRs identified by next-generation sequencing. PMID:26963563
Thermodynamical aspects of running vacuum models
Lima, J. A. S.; Basilakos, Spyros; Solà, Joan
2016-04-01
The thermal history of a large class of running vacuum models in which the effective cosmological term is described by a truncated power series of the Hubble rate, whose dominant term is Λ (H) ∝ H^{n+2}, is discussed in detail. Specifically, by assuming that the ultrarelativistic particles produced by the vacuum decay emerge into space-time in such a way that its energy density ρ _r ∝ T4, the temperature evolution law and the increasing entropy function are analytically calculated. For the whole class of vacuum models explored here we find that the primeval value of the comoving radiation entropy density (associated to effectively massless particles) starts from zero and evolves extremely fast until reaching a maximum near the end of the vacuum decay phase, where it saturates. The late-time conservation of the radiation entropy during the adiabatic FRW phase also guarantees that the whole class of running vacuum models predicts the same correct value of the present day entropy, S0 ˜ 10^{87}-10^{88} (in natural units), independently of the initial conditions. In addition, by assuming Gibbons-Hawking temperature as an initial condition, we find that the ratio between the late-time and primordial vacuum energy densities is in agreement with naive estimates from quantum field theory, namely, ρ _{Λ 0}/ρ _{Λ I} ˜ 10^{-123}. Such results are independent on the power n and suggests that the observed Universe may evolve smoothly between two extreme, unstable, non-singular de Sitter phases.
Thermodynamical aspects of running vacuum models
Energy Technology Data Exchange (ETDEWEB)
Lima, J.A.S. [Universidade de Sao Paulo, Departamento de Astronomia, Sao Paulo (Brazil); Basilakos, Spyros [Academy of Athens, Research Center for Astronomy and Applied Mathematics, Athens (Greece); Sola, Joan [Univ. de Barcelona, High Energy Physics Group, Dept. d' Estructura i Constituents de la Materia, Institut de Ciencies del Cosmos (ICC), Barcelona, Catalonia (Spain)
2016-04-15
The thermal history of a large class of running vacuum models in which the effective cosmological term is described by a truncated power series of the Hubble rate, whose dominant term is Λ(H) ∝ H{sup n+2}, is discussed in detail. Specifically, by assuming that the ultrarelativistic particles produced by the vacuum decay emerge into space-time in such a way that its energy density ρ{sub r} ∝ T{sup 4}, the temperature evolution law and the increasing entropy function are analytically calculated. For the whole class of vacuum models explored here we find that the primeval value of the comoving radiation entropy density (associated to effectively massless particles) starts from zero and evolves extremely fast until reaching a maximum near the end of the vacuum decay phase, where it saturates. The late-time conservation of the radiation entropy during the adiabatic FRW phase also guarantees that the whole class of running vacuum models predicts the same correct value of the present day entropy, S{sub 0} ∝ 10{sup 87}-10{sup 88} (in natural units), independently of the initial conditions. In addition, by assuming Gibbons¨CHawking temperature as an initial condition, we find that the ratio between the late-time and primordial vacuum energy densities is in agreement with naive estimates from quantum field theory, namely, ρ{sub Λ0}/ρ{sub ΛI} 10{sup -123}. Such results are independent on the power n and suggests that the observed Universe may evolve smoothly between two extreme, unstable, non-singular de Sitter phases. (orig.)
Time Hierarchies and Model Reduction in Canonical Non-linear Models
Löwe, Hannes; Kremling, Andreas; Marin-Sanguino, Alberto
2016-01-01
The time-scale hierarchies of a very general class of models in differential equations is analyzed. Classical methods for model reduction and time-scale analysis have been adapted to this formalism and a complementary method is proposed. A unified theoretical treatment shows how the structure of the system can be much better understood by inspection of two sets of singular values: one related to the stoichiometric structure of the system and another to its kinetics. The methods are exemplified first through a toy model, then a large synthetic network and finally with numeric simulations of three classical benchmark models of real biological systems. PMID:27708665
Konakli, Katerina; Sudret, Bruno
2016-09-01
The growing need for uncertainty analysis of complex computational models has led to an expanding use of meta-models across engineering and sciences. The efficiency of meta-modeling techniques relies on their ability to provide statistically-equivalent analytical representations based on relatively few evaluations of the original model. Polynomial chaos expansions (PCE) have proven a powerful tool for developing meta-models in a wide range of applications; the key idea thereof is to expand the model response onto a basis made of multivariate polynomials obtained as tensor products of appropriate univariate polynomials. The classical PCE approach nevertheless faces the "curse of dimensionality", namely the exponential increase of the basis size with increasing input dimension. To address this limitation, the sparse PCE technique has been proposed, in which the expansion is carried out on only a few relevant basis terms that are automatically selected by a suitable algorithm. An alternative for developing meta-models with polynomial functions in high-dimensional problems is offered by the newly emerged low-rank approximations (LRA) approach. By exploiting the tensor-product structure of the multivariate basis, LRA can provide polynomial representations in highly compressed formats. Through extensive numerical investigations, we herein first shed light on issues relating to the construction of canonical LRA with a particular greedy algorithm involving a sequential updating of the polynomial coefficients along separate dimensions. Specifically, we examine the selection of optimal rank, stopping criteria in the updating of the polynomial coefficients and error estimation. In the sequel, we confront canonical LRA to sparse PCE in structural-mechanics and heat-conduction applications based on finite-element solutions. Canonical LRA exhibit smaller errors than sparse PCE in cases when the number of available model evaluations is small with respect to the input dimension, a
Thermodynamic simulation model of the isasmelt process for copper matte
Nagamori, M.; Errington, W. J.; Mackey, P. J.; Poggi, D.
1994-12-01
A computer model has been constructed to simulate thermodynamically the behavior of the minor elements Zn, Pb, As, Sb, and Bi as well as the major elements Cu, Fe, Si, O, and S in the Isasmelt process, producing copper matte. The model is based on the new concept that there are two independent reaction sites in a slag bath: one for fast oxidation and the other for slow reduction. The oxidizing reaction at the first site produces matte, magnetite-rich slag and gas from chalcopyritic concentrate and siliceous flux. The slag is then partially reduced with lump coal at a site removed from the first site. The oxidizing and reducing reactions are assumed to proceed under a separate set of equilibrium conditions. The process heat balance and thermodynamic distribution of the minor elements are united and expressed as functions of varying weights and compositions of concentrate, flux (silica, limestone), coal, oil, and oxygen-enriched air. The process chemistry was analyzed in terms of Fe3O4, FeO, and FeS activities, as well as SO2 partial pressure. The thermodynamic model explains well the minor element distributions observed in the 15 tons per hour pilot furnace, and it is used to project the optimal smelting conditions for the full-scale 100 tons per hour Isasmelt furnace.
Energy Technology Data Exchange (ETDEWEB)
Al Mamon, Abdulla; Das, Sudipta [Visva-Bharati, Department of Physics, Santiniketan (India)
2015-06-15
In this present work, we try to build up a cosmological model using a non-canonical scalar field within the framework of a spatially flat FRW space-time. In this context, we have considered four different parametrizations of the equation of state parameter of the non-canonical scalar field. Under this scenario, analytical solutions for various cosmological parameters have been found out. It has been found that the deceleration parameter shows a smooth transition from a positive value to some negative value which indicates that the universe was undergoing an early deceleration followed by late time acceleration which is essential for the structure formation of the universe. With these four parametrizations, the future evolution of the models are also discussed. It has been found that one of the models (Generalized Chaplygin gas model, GCG) mimics the concordance ΛCDM in the near future, whereas two other models (CPL and JBP) diverge due to future singularity. Finally, we have studied these theoretical models with the latest datasets from SN Ia + H(z) + BAO/CMB. (orig.)
De Siena, S; Illuminati, F; Siena, Silvio De; Lisi, Antonio Di; Illuminati, Fabrizio
2002-01-01
We introduce nonlinear canonical transformations that yield effective Hamiltonians of multiphoton down conversion processes, and we define the associated non-Gaussian multiphoton squeezed states as the coherent states of the multiphoton Hamiltonians. We study in detail the four-photon processes and the associated non-Gaussian four-photon squeezed states. The realization of squeezing, the behavior of the field statistics, and the structure of the phase space distributions show that these states realize a natural four-photon generalization of the two-photon squeezed states.
Balawender, Robert
2009-01-01
A unified formulation of the equilibrium state of a many-electron system in terms of an ensemble (mixed-state) density matrix, which applies the maximum entropy principle combined with the use of Massieu-Planck function, is presented. The properties of the characteristic functionals for macrocanonical ensemble are established. Their extension to other ensembles is accomplished via a Legendre transform. The relations between equilibrium states defined by a formal mathematical procedure and by criteria adopted for traditional (Gibbs, Helmholtz) potentials are investigated using Massieu-Planck transform. The preeminence of the Massieu-Planck function over the traditional thermodynamic potentials is discussed in detail on an example of their second derivatives. Introduced functions are suitable for application to the extensions of the density functional theory, both at finite and zero temperatures.
Coherent thermodynamical modelling of geomaterial reinforced by wires
Laniel, R; Pagano, S; Laniel, Romain; Alart, Pierre; Pagano, St\\'{e}phane
2006-01-01
The TexSol is a composite geomaterial : a sand matrix and a wire network reinforcement. For small strains a thermodynamical continuous model of the TexSol including the unilaterality of the wire network is postulated. This model is described by two potentials which depend on some internal variables and a state variable either strain or stress tensor (the choice of this last one gives two different ways of identification). The TexSol continuous model is implemented in a finite element code to recover the mechanical behaviour given by discrete elements numerical experiments.
Integrated stoichiometric, thermodynamic and kinetic modelling of steady state metabolism.
Fleming, R M T; Thiele, I; Provan, G; Nasheuer, H P
2010-06-01
The quantitative analysis of biochemical reactions and metabolites is at frontier of biological sciences. The recent availability of high-throughput technology data sets in biology has paved the way for new modelling approaches at various levels of complexity including the metabolome of a cell or an organism. Understanding the metabolism of a single cell and multi-cell organism will provide the knowledge for the rational design of growth conditions to produce commercially valuable reagents in biotechnology. Here, we demonstrate how equations representing steady state mass conservation, energy conservation, the second law of thermodynamics, and reversible enzyme kinetics can be formulated as a single system of linear equalities and inequalities, in addition to linear equalities on exponential variables. Even though the feasible set is non-convex, the reformulation is exact and amenable to large-scale numerical analysis, a prerequisite for computationally feasible genome scale modelling. Integrating flux, concentration and kinetic variables in a unified constraint-based formulation is aimed at increasing the quantitative predictive capacity of flux balance analysis. Incorporation of experimental and theoretical bounds on thermodynamic and kinetic variables ensures that the predicted steady state fluxes are both thermodynamically and biochemically feasible. The resulting in silico predictions are tested against fluxomic data for central metabolism in Escherichia coli and compare favourably with in silico prediction by flux balance analysis.
Mcconaghy, Trent; Gielen, Georges
2011-01-01
This paper presents a method to automatically generate compact symbolic performance models of analog circuits with no prior specification of an equation template. The approach takes SPICE simulation data as input, which enables modeling of any nonlinear circuits and circuit characteristics. Genetic programming is applied as a means of traversing the space of possible symbolic expressions. A grammar is specially designed to constrain the search to a canonical form for functions. Novel evolutionary search operators are designed to exploit the structure of the grammar. The approach generates a set of symbolic models which collectively provide a tradeoff between error and model complexity. Experimental results show that the symbolic models generated are compact and easy to understand, making this an effective method for aiding understanding in analog design. The models also demonstrate better prediction quality than posynomials.
Thermodynamics of Paint Related Systems with Engineering Models
DEFF Research Database (Denmark)
Lindvig, Thomas; Michelsen, Michael Locht; Kontogeorgis, Georgios
2001-01-01
Paints are complex materials composed of polymers (binders) dissolved in one or more solvents, pigments, and other additives. The thermodynamics of such systems is essential, for example, for selecting improved solvents and understanding a number of phenomena related especially! to adhesion...... to solid surfaces and drying. Many engineering models have been applied over the last decades for solutions with commoditity polymers. In this work the performance of some of these models is investigated for paint-related systems, focusing on those drying by the so-called " lacquer mechanism " (evaporation...
Thermodynamics of Asymmetric Primitive Model Electrolytes via the Hypernetted Chain Approximation.
Mohorič, Tomaž; Lukšič, Miha; Hribar-Lee, Barbara
2012-09-01
The accuracy of the activity coefficient expression (Hansen-Vieillefosse-Belloni (HVB) equation), valid within the hypernetted-chain (HNC) approximation, was tested in a wide concentration range against newly obtained grand canonical Monte Carlo data for the size and charge asymmetric primitive model electrolytes. In some cases, uncharged hard sphere component was also present. The HVB expression enables a direct calculation of the excess chemical potential, without invoking the time consuming calculation via the Gibbs-Duhem relation. We found the Ornstein-Zernike (OZ)/HNC results for the mean activity coefficient, as well as for the reduced excess internal energy and osmotic coefficient, to be in good agreement with the machine calculations performed for the same model. The accuracy of the results was found to be dependent on the packing fraction of the solutions. The mean spherical approximation calculations were also used to describe the thermodynamics of these systems and compared with the OZ/HNC and simulation results. PMID:24061302
Mesoscopic modeling of structural and thermodynamic properties of fluids confined by rough surfaces.
Terrón-Mejía, Ketzasmin A; López-Rendón, Roberto; Gama Goicochea, Armando
2015-10-21
The interfacial and structural properties of fluids confined by surfaces of different geometries are studied at the mesoscopic scale using dissipative particle dynamics simulations in the grand canonical ensemble. The structure of the surfaces is modeled by a simple function, which allows us to simulate readily different types of surfaces through the choice of three parameters only. The fluids we have modeled are confined either by two smooth surfaces or by symmetrically and asymmetrically structured walls. We calculate structural and thermodynamic properties such as the density, temperature and pressure profiles, as well as the interfacial tension profiles for each case and find that a structural order-disorder phase transition occurs as the degree of surface roughness increases. However, the magnitude of the interfacial tension is insensitive to the structuring of the surfaces and depends solely on the magnitude of the solid-fluid interaction. These results are important for modern nanotechnology applications, such as in the enhanced recovery of oil, and in the design of porous materials with specifically tailored properties. PMID:26387742
Dynamic and Thermodynamic Analysis of a Simple Model of DNA
Techera, Mario Isaac Felix
1991-02-01
A new simple model of DNA is presented based on the results of lattice dynamics (LD) calculations in conjunction with the modified self-consistent phonon approximation (MSPA) done on a detailed model of DNA homopolymers. The model emphasizes the intrinsic nonlinearities present in the hydrogen-bonded duplex. The impetus for introducing the simplified model is to analyze the importance of the nonlinearities in the dynamics that lead to denaturation. An initial analysis is done on the possible dynamical excitations that can exist in the system due to the hydrogen bond (HB) nonlinearities. It is found that in a certain regime of base-pair motion, the nonlinearities can prevent dissipation of wave packets and thus suggesting the possibility of energy transfer along the molecule. What is also found, is the ability of the nonlinearities to "pin" excitations on the lattice thus suggesting a possible mechanism for localizing energy along the molecule for biologically significant periods of time. This analysis is done on a "cold" chain, i.e. at T = 0 K. In the latter part of this thesis, this model is shown to be thermodynamically unstable under certain circumstances. This instability is analyzed and general conclusions are drawn concerning the thermodynamics of any interaction similar to the ones used in the present case. As a result of this instability the thermodynamic analysis is done in nonequilibrium situations using stochastic methods to simulate a heat bath. Numerical calculations are performed to study the dissociation of the molecule and the possible effects of the thermal bath on the dynamical excitations mentioned in the previous paragraph. It is found that the dissociation time is very long at room temperature for long molecules.
Canonical Strangeness Enhancement
Sollfrank, J; Redlich, Krzysztof; Satz, Helmut
1998-01-01
According to recent experimental data and theoretical developments we discuss three distinct topics related to strangeness enhancement in nuclear reactions. We investigate the compatibility of multi-strange particle ratios measured in a restricted phase space with thermal model parameters extracted recently in 4pi. We study the canonical suppression as a possible reason for the observed strangeness enhancement and argue that a connection between QGP formation and the undersaturation of strangeness is not excluded.
Microscopically constrained mean-field models from chiral nuclear thermodynamics
Rrapaj, Ermal; Roggero, Alessandro; Holt, Jeremy W.
2016-06-01
We explore the use of mean-field models to approximate microscopic nuclear equations of state derived from chiral effective field theory across the densities and temperatures relevant for simulating astrophysical phenomena such as core-collapse supernovae and binary neutron star mergers. We consider both relativistic mean-field theory with scalar and vector meson exchange as well as energy density functionals based on Skyrme phenomenology and compare to thermodynamic equations of state derived from chiral two- and three-nucleon forces in many-body perturbation theory. Quantum Monte Carlo simulations of symmetric nuclear matter and pure neutron matter are used to determine the density regimes in which perturbation theory with chiral nuclear forces is valid. Within the theoretical uncertainties associated with the many-body methods, we find that select mean-field models describe well microscopic nuclear thermodynamics. As an additional consistency requirement, we study as well the single-particle properties of nucleons in a hot/dense environment, which affect e.g., charged-current weak reactions in neutron-rich matter. The identified mean-field models can be used across a larger range of densities and temperatures in astrophysical simulations than more computationally expensive microscopic models.
Hydration of calcium sulfoaluminate cements - Experimental findings and thermodynamic modelling
International Nuclear Information System (INIS)
Calcium sulfoaluminate cements (CSA) are a promising low-CO2 alternative to ordinary Portland cements and are as well of interest concerning their use as binder for waste encapsulation. In this study, the hydration of two CSA cements has been investigated experimentally and by thermodynamic modelling between 1 h and 28 days at w/c ratios of 0.72 and 0.80, respectively. The main hydration product of CSA is ettringite, which precipitates together with amorphous Al(OH)3 until the calcium sulfate is consumed after around 1-2 days of hydration. Afterwards, monosulfate is formed. In the presence of belite, straetlingite occurs as an additional hydration product. The pore solution analysis reveals that straetlingite can bind a part of the potassium ions, which are released by the clinker minerals. The microstructure of both cements is quite dense even after 16 h of hydration, with not much pore space available at a sample age of 28 days. The pore solution of both cements is dominated during the first hours of hydration by potassium, sodium, calcium, aluminium and sulfate; the pH is around 10-11. When the calcium sulfate is depleted, the sulfate concentration drops by a factor of 10. This increases pH to around 12.5-12.8. Based on the experimental data, a thermodynamic hydration model for CSA cements based on cement composition, hydration kinetics of clinker phases and calculations of thermodynamic equilibria by geochemical speciation has been established. The modelled phase development with ongoing hydration agrees well with the experimental findings.
A Liquid Model Analogue for Black Hole Thermodynamics
Hochberg, D; Hochberg, David; Pérez-Mercader, Juan
1996-01-01
We are able to characterize a 2--dimensional classical fluid sharing some of the same thermodynamic state functions as the Schwarzschild black hole. This phenomenological correspondence between black holes and fluids is established by means of the model liquid's pair-correlation function and the two-body atomic interaction potential. These latter two functions are calculated exactly in terms of the black hole internal (quasilocal) energy and the isothermal compressibility. We find the existence of a ``screening" like effect for the components of the liquid.
Thermodynamic Modeling of Natural Gas Systems Containing Water
DEFF Research Database (Denmark)
Karakatsani, Eirini K.; Kontogeorgis, Georgios M.
2013-01-01
with a heavy phase were previously obtained using cubic plus association (CPA) coupled with a solid phase model in the case of hydrates, for the binary systems of water–methane and water–nitrogen and a few natural gas mixtures. In this work, CPA is being validated against new experimental data, both water......As the need for dew point specifications remains very urgent in the natural gas industry, the development of accurate thermodynamic models, which will match experimental data and will allow reliable extrapolations, is needed. Accurate predictions of the gas phase water content in equilibrium...... content and phase equilibrium data, and solid model parameters are being estimated for four natural gas main components (methane, ethane, propane, and carbon dioxide). Different tests for the solid model parameters are reported, including vapor-hydrate-equilibria (VHE) and liquid-hydrate-equilibria (LHE...
Thermodynamically consistent model of brittle oil shales under overpressure
Izvekov, Oleg
2016-04-01
The concept of dual porosity is a common way for simulation of oil shale production. In the frame of this concept the porous fractured media is considered as superposition of two permeable continua with mass exchange. As a rule the concept doesn't take into account such as the well-known phenomenon as slip along natural fractures, overpressure in low permeability matrix and so on. Overpressure can lead to development of secondary fractures in low permeability matrix in the process of drilling and pressure reduction during production. In this work a new thermodynamically consistent model which generalizes the model of dual porosity is proposed. Particularities of the model are as follows. The set of natural fractures is considered as permeable continuum. Damage mechanics is applied to simulation of secondary fractures development in low permeability matrix. Slip along natural fractures is simulated in the frame of plasticity theory with Drucker-Prager criterion.
DEFF Research Database (Denmark)
Sadegh, Negar; Stenby, Erling Halfdan; Thomsen, Kaj
2015-01-01
system. The Extended UNIQUAC model is used to represent the system behavior. The model is created based on models for the constituent binary subsystems. The developed model provides accurate representation of VLE and heat of absorption for the studied system and subsystem in the temperature range of 0......Aqueous MDEA is the most commonly used solvent for H2S removal from natural gas. A reliable thermodynamic model is required for the proper design of natural gas sweetening processes. In this study, a rigorous thermodynamic model is developed to represent properties of the H2S-MDEA-H2O ternary...
Limits of thermodynamic models for nuclear level densities
International Nuclear Information System (INIS)
The current status of thermodynamic models as applied to nuclear level densities is reviewed. Considerable refinement has taken place during the last fifteen years, with the result that some of the undesirable assumptions originally required by the model are no longer necessary. Some problems remain, however, particularly in calculating level densities for deformed nuclei. Furthermore, some related parameters, such as the positive-parity negative-parity ratio for levels and the spin cutoff parameter are more sensitive to the presence of two-body interactions than the total level density. Improvement in characterization of nuclear level densities will require use of techniques which can incorporate the effects of two-body interactions in the level density calculation. 25 references
A Thermodynamic Model for Argon Plasma Kernel Formation
Directory of Open Access Journals (Sweden)
James Keck
2010-11-01
Full Text Available Plasma kernel formation of argon is studied experimentally and theoretically. The experiments have been performed in a constant volume cylindrical vessel located in a shadowgraph system. The experiments have been done in constant pressure. The energy of plasma is supplied by an ignition system through two electrodes located in the vessel. The experiments have been done with two different spark energies to study the effect of input energy on kernel growth and its properties. A thermodynamic model employing mass and energy balance was developed to predict the experimental data. The agreement between experiments and model prediction is very good. The effect of various parameters such as initial temperature, initial radius of the kernel, and the radiation energy loss have been investigated and it has been concluded that initial condition is very important on formation and expansion of the kernel.
Thermodynamic Development of Corrosion Rate Modeling in Iron Phosphate Glasses
Energy Technology Data Exchange (ETDEWEB)
Schlesinger, Mark [Missouri Univ. of Science and Technology, Rolla, MO (United States); Brow, Richard [Missouri Univ. of Science and Technology, Rolla, MO (United States)
2011-10-31
A two-year research program investigated links between the thermodynamic properties of phosphate glasses and their corrosion rates in different solutions. Glasses in the Na_{2}O-CaO-P_{2}O_{5} and Na_{2}O-Fe_{2}O_{3}-PO_{5} systems were prepared and characterized. These glasses were then exposed in bulk and powder form to acid (0.1M HCl), basic (0.1M KOH) and neutral (deionized water) solutions at varying exposure times and temperatures. Analysis of the solution and the glass after exposure determined the rate and type of corrosion that occurred. Simultaneously, efforts were made to determine the thermodynamic properties of solid iron phosphate compounds. This included measurement of low temperature (5-300 K) heat capacities, measured at Brigham Young University; the attempted use of a Parr calorimeter to measure ambient temperature enthalpies of formation; and attempted measurement of temperature heat capacities. Only the first of the three tasks was successfully accomplished. In lieu of experimental measurement of enthalpies of formation, first-principles calculation of enthalpies of formation was performed at Missouri S&T; these results will be used in subsequent modeling efforts.
Fundamental Thermodynamic Model for Analysis of Stream Temperature Data
Davis, L.; Reiter, M.; Groom, J.; Dent, L.
2012-12-01
Stream temperature is a critical aquatic ecosystem parameter and has been extensively studied for many years. Complex models have been built as a way to understand stream temperature dynamics and estimate the magnitude of anthropogenic influences on temperature. These models have proven very useful in estimating the relative contribution of various thermal energy sources to the stream heat budget and how management can alter the heat budget. However, the large number of measured or estimated input parameters required by such models makes their application to the analysis of specific stream temperature data difficult when the necessary input data is not readily available. To gain insight into the physical processes governing stream temperature behavior in forested streams we analyzed data based on fundamental thermodynamic concepts. The dataset we used is from a recent multi-year study on the effects of timber harvest on stream temperature in the Oregon Coast Range. From the hourly temperature data we extracted time-averaged diurnal heating and cooling rates. Examining the data in this context allowed us to qualitatively assess changes in the relative magnitude of stream temperature (T), stream equilibrium temperature (Teq), and effective heat transfer coefficient (h) across years and treatments. A benefit of analyzing the data in this way is that it separates the influence of timber harvest on stream temperature from that of climate variation. To categorize longitudinal temperature behaviors before and after timber harvest we developed a data-event matrix which specifies qualitative constraints (i.e., what is physically possible for T, Teq and h) for a given set of observed stream temperature responses. We then analyzed data from 18 different streams to categorize the temperature response to management. Understanding stream temperature dynamics using fundamental thermodynamic concepts provides insight into the processes governing stream temperature and the pathways
Thermodynamic modeling of the Ba - Mg binary system
Energy Technology Data Exchange (ETDEWEB)
Ren, Xin; Li, Changrong; Du, Zhenmin; Guo, Cuiping; Chen, Sicheng [Univ. of Science and Technology, Beijing (China). School of Materials Science and Engineering
2013-04-15
On the basis of the thermochemical and phase equilibrium experimental data, the phase diagram of the Ba - Mg binary system has been assessed by means of the calculation of phase diagrams technique. The liquid phase is of unlimited solubility and modeled as a solution phase using the Redlich-Kister equation. The intermetallic compounds, Mg{sub 17}Ba{sub 2}, Mg{sub 23}Ba{sub 6} and Mg{sub 2}Ba, with no solubility ranges are treated as strict stoichiometric compounds with the formula Mg{sub m} Ba{sub n}. Two terminal phases, BccBa and HcpMg, are kept as solution phases, since the solubilities of the two phases are of considerable importance. After optimization, a set of self-consistent thermodynamic parameters has been obtained. The calculated values agree well with the available experimental data.
Thermodynamic model of coherent island formation on vicinal substrate
Energy Technology Data Exchange (ETDEWEB)
Zhang, Xu, E-mail: zhangxubetter@gmail.com; Sun, Xiao-Hong [Henan Key Laboratory of Laser and Opto-electric Information Technology, School of Information Engineering, Zhengzhou University, Zhengzhou 450052 (China); Yu, Yanguang [School of Electrical, Computer and Telecommunications Engineering, University of Wollongong, Northfields Ave, Wollongong, New South Wales 2522 (Australia); Ren, Xiaomin [State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876 (China)
2014-04-28
A thermodynamic model has been proposed to address the formation of coherent island on the vicinal substrate. The morphological transition from square based island to elongated based one with various substrate misorientations is described. The initial stage of nucleation and growth process of islands in Stranski–Krastanow system is studied by taking into account the elastic deformations and the change of energy in the case of two-dimensional growth mode. The theoretical analysis shows the minimum nucleation barrier of island is on the decrease with increment of substrate misorientation, which means the nucleation of island on vicinal substrate is more favorable than that on flat substrate. By using the fitting data of experimental results done by Persichetti et al., [Phys. Rev. Lett. 104, 036104 (2010) and Phys. Rev. B 82, 121309(R) (2010)], we provide a meaningful explanation of the experimental observations.
Thermodynamic model of hydrogen-induced silicon surface layer cleavage
International Nuclear Information System (INIS)
A thermodynamic model of hydrogen-induced silicon surface layer splitting with the help of a bonded silicon wafer is proposed in this article. Wafer splitting is the result of lateral growth of hydrogen blisters in the entire hydrogen-implanted region during annealing. The blister growth rate depends on the effective activation energies of both hydrogen complex dissociation and hydrogen diffusion. The hydrogen blister radius was studied as a function of annealing time, annealing temperature, and implantation dose. The critical radius was obtained according to the Griffith energy condition. The time required for wafer splitting at the cut temperature was calculated in accordance with the growth of hydrogen blisters. [copyright] 2001 American Institute of Physics
Thermodynamic study on some alkanediol solutions: Measurement and modeling
Energy Technology Data Exchange (ETDEWEB)
Moosavi, Mehrdad; Motahari, Ahmad; Omrani, Abdollah, E-mail: omrani@umz.ac.ir; Rostami, Abbas Ali
2013-06-10
Highlights: • Measuring densities and viscosities for binary mixtures of some alkanediols. • Finding excess molar volume, partial molar volume and thermal expansion coefficient. • Fitting excess molar volume values with PFP and Redlich–Kister polynomial equations. • Deducing excess Gibbs free energy of activation and other thermodynamic parameters. • Predicting viscosity values with different single parameter semi empirical equations. - Abstract: The densities ρ and viscosities η of 1,2-ethanediol with 1,2-propanediol or 1,3-propanediol, and 1,2-propanediol with 1,3-propanediol binary liquid mixtures over the entire concentration range at temperatures (298.15 to 308.15) K with 5 K interval were measured. The experimental data were used to calculate the excess molar volume V{sub m}{sup E}, partial molar volume V{sup ¯}{sub m,i}, partial molar volume at infinite dilution V{sup ¯}{sub i}{sup ∞}, apparent molar volume V{sub φi}, coefficient of thermal expansion α{sub p}, excess coefficient of thermal expansion α{sub p}{sup E}, excess viscosity η{sup E}, excess Gibbs energy of activation ΔG{sup *E}, and other thermodynamic parameters. A Redlich–Kister equation and Prigogine–Flory–Patterson (PFP) model was applied to correlate the excess molar volume results. Moreover, the viscosity data were correlated with the Grunberg–Nissan, Tamura–Kurata, Hind–Ubbelohde and Katti–Chaudhary equations. Good agreement was found between experimental data and modeling results.
Thermodynamics of G.A mispairs in DNA: continuum electrostatic model
Berashevich, Julia
2008-01-01
An analysis of the stability of a duplex containing G.A mispairs or G.A/A.G tandem during DNA melting has revealed that duplex stability depends on both DNA sequences and on the conformations of the G.A mispairs. The thermodynamics of single pair opening for G(anti).A(syn) and G(anti).A(anti) conformations adopted by G.A mispairs is found to strongly correlate with that of the canonical base pairs, while for sheared conformation a significant difference is observed.
Dark Energy Models and Laws of Thermodynamics in Bianchi I Model
Sharif, M
2013-01-01
This paper is devoted to check validity of the laws of thermodynamics for LRS Bianchi type I universe model which is filled with combination of dark matter and dark energy. We take two types of dark energy models, i.e., generalized holographic dark energy and generalized Ricci dark energy. It is proved that the first and generalized second law of thermodynamics are valid on the apparent horizon for both the models. Further, we take fixed radius $L$ of the apparent horizon with original holographic or Ricci dark energy. We conclude that the first and generalized second laws of thermodynamics do not hold on the horizon of fixed radius $L$ for both the models.
Dittrich, B.; Höhn, P.A.
2011-01-01
A general canonical formalism for discrete systems is developed which can handle varying phase space dimensions and constraints. The central ingredient is Hamilton's principle function which generates canonical time evolution and ensures that the canonical formalism reproduces the dynamics of the co
International Nuclear Information System (INIS)
Basic thermodynamics of a system consisting of two bulk phases with an interface. Solid surfaces: general. Discussion of experimental data on surface tension and related concepts. Adsorption thermodynamics in the Gibbsian scheme. Adsorption on inert solid adsorbents. Systems with electrical charges: chemistry and thermodynamics of imperfect crystals. Thermodynamics of charged surfaces. Simple models of charge transfer chemisorption. Adsorption heat and related concepts. Surface phase transitions
A thermodynamic model of microtubule assembly and disassembly.
Directory of Open Access Journals (Sweden)
Bernard M A G Piette
Full Text Available Microtubules are self-assembling polymers whose dynamics are essential for the normal function of cellular processes including chromosome separation and cytokinesis. Therefore understanding what factors effect microtubule growth is fundamental to our understanding of the control of microtubule based processes. An important factor that determines the status of a microtubule, whether it is growing or shrinking, is the length of the GTP tubulin microtubule cap. Here, we derive a Monte Carlo model of the assembly and disassembly of microtubules. We use thermodynamic laws to reduce the number of parameters of our model and, in particular, we take into account the contribution of water to the entropy of the system. We fit all parameters of the model from published experimental data using the GTP tubulin dimer attachment rate and the lateral and longitudinal binding energies of GTP and GDP tubulin dimers at both ends. Also we calculate and incorporate the GTP hydrolysis rate. We have applied our model and can mimic published experimental data, which formerly suggested a single layer GTP tubulin dimer microtubule cap, to show that these data demonstrate that the GTP cap can fluctuate and can be several microns long.
A parametric model for the global thermodynamic behavior of fluids in the critical region
International Nuclear Information System (INIS)
The asymptotic thermodynamic behavior of fluids near the critical point is described by scaling laws with universal scaling functions that can be represented by parametric equations. In this paper, we derive a more general parametric model that incorporates the crossover from singular thermodynamic behavior near the critical point to regular classical thermodynamic behavior far away from the critical point. Using ethane as an example, we show that such a parametric crossover model yields an accurate representation of the thermodynamic properties of fluids in a large region around the critical point
Critical, statistical, and thermodynamical properties of lattice models
Energy Technology Data Exchange (ETDEWEB)
Varma, Vipin Kerala
2013-10-15
In this thesis we investigate zero temperature and low temperature properties - critical, statistical and thermodynamical - of lattice models in the contexts of bosonic cold atom systems, magnetic materials, and non-interacting particles on various lattice geometries. We study quantum phase transitions in the Bose-Hubbard model with higher body interactions, as relevant for optical lattice experiments of strongly interacting bosons, in one and two dimensions; the universality of the Mott insulator to superfluid transition is found to remain unchanged for even large three body interaction strengths. A systematic renormalization procedure is formulated to fully re-sum these higher (three and four) body interactions into the two body terms. In the strongly repulsive limit, we analyse the zero and low temperature physics of interacting hard-core bosons on the kagome lattice at various fillings. Evidence for a disordered phase in the Ising limit of the model is presented; in the strong coupling limit, the transition between the valence bond solid and the superfluid is argued to be first order at the tip of the solid lobe.
Statistical thermodynamics and mean-field theory for the alloy under irradiation model
International Nuclear Information System (INIS)
A generalization of statistical thermodynamics to the open systems case, is discussed, using as an example the alloy-under-irradiation model. The statistical properties of stationary states are described with the use of generalized thermodynamic potentials and 'quasi-interactions' determined from the master equation for micro-configuration probabilities. Methods for resolving this equation are illustrated by the mean-field type calculations of correlators, thermodynamic potentials and phase diagrams for disordered alloys
Directory of Open Access Journals (Sweden)
T. Urbic
2013-01-01
Full Text Available Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal compressibility and thermal expansion coefficient at constant pressure for different number of bonding sites on particle were evaluated. The model showed water-like anomalies for all evaluated quantities, but thermodynamic perturbation theory does not properly predict dependence of these properties at fixed number of bonding points.
A development of multi-Species mass transport model considering thermodynamic phase equilibrium
DEFF Research Database (Denmark)
Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn
2008-01-01
on the Poisson-Nernst-Planck theory, did not involve the modeling of chemical process, it has been coupled to thermodynamic equilibrium model in this study. By the coupling of thermodynamic equilibrium model, the multi-species model could simulate many different behaviours in hardened cement paste such as: (i...... by the penetration of mineral salts during marine seawater exposure conditions. Those phenomena in concrete can be predicted using the coupled multi-species mass transport model and the thermodynamic equilibrium model described in this paper....
Gladkov, Svyatoslav; Kochmann, Julian; Reese, Stefanie; Hütter, Markus; Svendsen, Bob
2016-04-01
The purpose of the current work is the comparison of thermodynamic model formulations for chemically and structurally inhomogeneous solids at finite deformation based on "standard" non-equilibrium thermodynamics [SNET: e. g. S. de Groot and P. Mazur, Non-equilibrium Thermodynamics, North Holland, 1962] and the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) [H. C. Öttinger, Beyond Equilibrium Thermodynamics, Wiley Interscience, 2005]. In the process, non-isothermal generalizations of standard isothermal conservative [e. g. J. W. Cahn and J. E. Hilliard, Free energy of a non-uniform system. I. Interfacial energy. J. Chem. Phys. 28 (1958), 258-267] and non-conservative [e. g. S. M. Allen and J. W. Cahn, A macroscopic theory for antiphase boundary motion and its application to antiphase domain coarsening. Acta Metall. 27 (1979), 1085-1095; A. G. Khachaturyan, Theory of Structural Transformations in Solids, Wiley, New York, 1983] diffuse interface or "phase-field" models [e. g. P. C. Hohenberg and B. I. Halperin, Theory of dynamic critical phenomena, Rev. Modern Phys. 49 (1977), 435-479; N. Provatas and K. Elder, Phase Field Methods in Material Science and Engineering, Wiley-VCH, 2010.] for solids are obtained. The current treatment is consistent with, and includes, previous works [e. g. O. Penrose and P. C. Fife, Thermodynamically consistent models of phase-field type for the kinetics of phase transitions, Phys. D 43 (1990), 44-62; O. Penrose and P. C. Fife, On the relation between the standard phase-field model and a "thermodynamically consistent" phase-field model. Phys. D 69 (1993), 107-113] on non-isothermal systems as a special case. In the context of no-flux boundary conditions, the SNET- and GENERIC-based approaches are shown to be completely consistent with each other and result in equivalent temperature evolution relations.
Thermodynamic Property Model of Wide-Fluid Phase Propane
Directory of Open Access Journals (Sweden)
I Made Astina
2007-05-01
Full Text Available A new thermodynamic property model for propane is expressed in form of the Helmholtz free energy function. It consists of eight terms of the ideal-gas part and eighteen terms of the residual part. Accurate experimental data of fluid properties and theoretical approach from the intermolecular potential were simultaneously considered in the development to insure accuracy and to improve reliability of the equation of state over wide range of pressures and temperatures. Based on the state range of experimental data used in the model development, the validity range is judged from the triple-point of 85.48 K to temperature of 450 K and pressure up to 60 MPa. The uncertainties with respect to different properties are estimated to be 0.03% in ideal-gas isobaric specific heat, 0.2% in liquid phase density, 0.3% in gaseous phase density 1% in specific heats, 0.1% in vapor-pressure except at very low temperatures, 0.05% in saturated-liquid density, 0.02% in speed of sound of the gaseous phase and 1% in speed of sound of the liquid phase.
Existence of log canonical closures
Hacon, Christopher D
2011-01-01
Let $f:X\\to U$ be a projective morphism of normal varieties and $(X,\\Delta)$ a dlt pair. We prove that if there is an open set $U^0\\subset U$, such that $(X,\\Delta)\\times_U U^0$ has a good minimal model over $U^0$ and the images of all the non-klt centers intersect $U^0$, then $(X,\\Delta)$ has a good minimal model over $U$. As consequences we show the existence of log canonical compactifications for open log canonical pairs, and the fact that the moduli functor of stable schemes satisfies the valuative criterion for properness.
Comparison of thermodynamic properties of coarse-grained and atomic-level simulation models.
Baron, Riccardo; Trzesniak, Daniel; de Vries, Alex H; Elsener, Andreas; Marrink, Siewert J; van Gunsteren, Wilfred F
2007-02-19
Thermodynamic data are often used to calibrate or test amomic-level (AL) force fields for molecular dynamics (MD) simulations. In contrast, the majority of coarse-grained (CG) force fields do not rely extensively on thermodynamic quantities. Recently, a CG force field for lipids, hydrocarbons, ions, and water, in which approximately four non-hydrogen atoms are mapped onto one interaction site, has been proposed and applied to study various aspects of lipid systems. To date, no extensive investigation of its capability to describe salvation thermodynamics has been undertaken. In the present study, a detailed picture of vaporization, solvation, and phase-partitioning thermodynamics for liquid hydrocarbons and water was obtained at CG and AL resolutions, in order to compare the two types or models and evaluate their ability to describe thermodynamic properties in the temperature range between 263 and 343 K. Both CG and AL models capture the experimental dependence of the thermodynamic properties on the temperature, albeit a systematically weaker dependence is found for the CG model. Moreover, deviations are found for solvation thermodynamics and for the corresponding enthalpy-entropy compensation for the CG model. Particularly water/oil repulsion seems to be overestimated. However, the results suggest that the thermodynamic properties considered should be reproducible by a CG model provided it is reparametrized on the basis of these liquid-phase properties.
Multiplicity fluctuations in heavy-ion collisions using canonical and grand-canonical ensemble
Energy Technology Data Exchange (ETDEWEB)
Garg, P. [Indian Institute of Technology Indore, Discipline of Physics, School of Basic Science, Simrol (India); Mishra, D.K.; Netrakanti, P.K.; Mohanty, A.K. [Bhabha Atomic Research Center, Nuclear Physics Division, Mumbai (India)
2016-02-15
We report the higher-order cumulants and their ratios for baryon, charge and strangeness multiplicity in canonical and grand-canonical ensembles in ideal thermal model including all the resonances. When the number of conserved quanta is small, an explicit treatment of these conserved charges is required, which leads to a canonical description of the system and the fluctuations are significantly different from the grand-canonical ensemble. Cumulant ratios of total-charge and net-charge multiplicity as a function of collision energies are also compared in grand-canonical ensemble. (orig.)
Canonical Quantization of the Self-Dual Model coupled to Fermions
Girotti, H O
1999-01-01
This paper is dedicated to formulate the interaction picture dynamics of the self-dual field minimally coupled to fermions. To make this possible, we start by quantizing the free self-dual model by means of the Dirac bracket quantization procedure. We obtain, as result, that the free self-dual model is a relativistically invariant quantum field theory whose excitations are identical to the physical (gauge invariant) excitations of the free Maxwell-Chern-Simons theory. The model describing the interaction of the self-dual field minimally coupled to fermions is also quantized through the Dirac bracket quantization procedure. One of the self-dual field components is found not to commute, at equal times, with the fermionic fields. Hence, the formulation of the interaction picture dynamics is only possible after the elimination of the just mentioned component. This procedure brings, in turns, two new interaction terms, which are local in space and time while non-renormalizable by power counting. Relativistic invar...
Chemval project. Comparison of thermodynamic databases used in geochemical modelling
International Nuclear Information System (INIS)
The following four thermodynamic databases used by European groups for geochemical modelling have been compared: UWIST; AERE, Harwell; CHEMVAL Stage I; EIR. The number of aqueous species and solid species as well as components in each database is listed. There are many cases where numbers in the different databases are not directly comparable and have not been compared here. There are five different reasons why this can occur. In each case these are noted. When numbers are directly comparable, they are not necessarily the same between databases. When differences occur we have highlighted them by marking with those cases where β values differ by between a factor of two and an order of magnitude (or the difference in log β is ≥ 0.3 but ≤ 1.0) and where the difference in β values is more than an order of magnitude (difference in log β > 1.0). This work is a component of the Chemval/Mirage project, performed within the third CEC R and D programme on radioactive waste management and storage
Wilson Lines and a Canonical Basis of SU(4) Heterotic Standard Models
Ovrut, Burt; Spinner, Sogee
2012-01-01
The spontaneous breaking of SU(4) heterotic standard models by Z_3 x Z_3 Wilson lines to the MSSM with three right-handed neutrino supermultiplets and gauge group SU(3)_C x SU(2)_L x U(1) x U(1) is explored. The two-dimensional subspace of the Spin(10) Lie algebra that commutes with su(3)_C + su(2)_L is analyzed. It is shown that there is a unique basis for which the initial soft supersymmetry breaking parameters are uncorrelated and for which the U(1) x U(1) field strengths have no kinetic mixing at any scale. If the Wilson lines "turn on" at different scales, there is an intermediate regime with either a left-right or a Pati-Salam type model. We compute their spectra directly from string theory, and adjust the associated mass parameter so that all gauge parameters exactly unify. A detailed analysis of the running gauge couplings and soft gaugino masses is presented.
DEFF Research Database (Denmark)
Sadegh, Negar; Stenby, Erling Halfdan; Thomsen, Kaj
2015-01-01
A Thermodynamic model that can predict the behavior of the gas sweetening process over the applicable conditions is of vital importance in industry. In this work, Extended UNIQUAC model parameters optimized for the CO2-MDEA-H2O system are presented. Different types of experimental data consisting...... of pure MDEA vapor pressure, vapor-liquid equilibrium (VLE) (total pressure and CO2 partial pressure), freezing point depression (SLE), excess enthalpy, heat capacity and heat of absorption were used to adjust model parameters. The model was then used to predict the NMR spectroscopic data. The developed...... model accurately represents thermodynamic and thermal properties of the studied systems. The model parameters are valid in the temperature range from -15 to 200 °C, MDEA mass% of 5-75 and CO2 partial pressure of 0-6161.5 kPa....
Coupled thermodynamic-dynamic semi-analytical model of Free Piston Stirling engines
Formosa, Fabien
2013-01-01
The study of free piston Stirling engine (FPSE) requires both accurate thermodynamic and dynamic modelling to predict its performances. The steady state behaviour of the engine partly relies on non linear dissipative phenomena such as pressure drop loss within heat exchangers which is dependant on the temperature within the associated components. An analytical thermodynamic model which encompasses the effectiveness and the flaws of the heat exchangers and the regenerator has been previously developed and validated. A semi-analytical dynamic model of FPSE is developed and presented in this paper. The thermodynamic model is used to define the thermal variables that are used in the dynamic model which evaluates the kinematic results. Thus, a coupled iterative strategy has been used to perform a global simulation. The global modelling approach has been validated using the experimental data available from the NASA RE-1000 Stirling engine prototype. The resulting coupled thermodynamic-dynamic model using a standard...
Transfermatrix-DMRG for dynamics of stochastic models and thermodynamics of fermionic models
Kemper, Andreas
2003-01-01
The present work applies a numerical method, namely the transfer-matrix density-matrix renormalization group (TMRG), to two seemingly different types of models. In a first part the TMRG is used to investigate the thermodynamics of one-dimensional fermionic models. A second part deals with a novel TMRG method for one-dimensional stochastic models, whose development is an integral part of the thesis. First, the traditional TMRG algorithm for quantum systems is outlined in its historical context...
Mohamad Javad Kamali; Zakarya Kamali; Gholamhossein Vatankhah
2015-01-01
Thermodynamic modeling of surface tension of different electrolyte systems in presence of gas phase is studied. Using the solid-liquid equilibrium, Langmuir gas-solid adsorption, and ENRTL activity coefficient model, the surface tension of electrolyte solutions is calculated. The new model has two adjustable parameters which could be determined by fitting the experimental surface tension of binary aqueous electrolyte solution in single temperature. Then the values of surface tension for other...
Energy Technology Data Exchange (ETDEWEB)
Galan, S.F. [Dpto. de Inteligencia Artificial, E.T.S.I. Informatica (UNED), Juan del Rosal, 16, 28040 Madrid (Spain)]. E-mail: seve@dia.uned.es; Mosleh, A. [2100A Marie Mount Hall, Materials and Nuclear Engineering Department, University of Maryland, College Park, MD 20742 (United States)]. E-mail: mosleh@umd.edu; Izquierdo, J.M. [Area de Modelado y Simulacion, Consejo de Seguridad Nuclear, Justo Dorado, 11, 28040 Madrid (Spain)]. E-mail: jmir@csn.es
2007-08-15
The {omega}-factor approach is a method that explicitly incorporates organizational factors into Probabilistic safety assessment of nuclear power plants. Bayesian networks (BNs) are the underlying formalism used in this approach. They have a structural part formed by a graph whose nodes represent organizational variables, and a parametric part that consists of conditional probabilities, each of them quantifying organizational influences between one variable and its parents in the graph. The aim of this paper is twofold. First, we discuss some important limitations of current procedures in the {omega}-factor approach for either assessing conditional probabilities from experts or estimating them from data. We illustrate the discussion with an example that uses data from Licensee Events Reports of nuclear power plants for the estimation task. Second, we introduce significant improvements in the way BNs for the {omega}-factor approach can be constructed, so that parameter acquisition becomes easier and more intuitive. The improvements are based on the use of noisy-OR gates as model of multicausal interaction between each BN node and its parents.
Thermodynamic modelling of Mg(BH{sub 4}){sub 2}
Energy Technology Data Exchange (ETDEWEB)
Pinatel, E.R.; Albanese, E.; Civalleri, B.; Baricco, M.
2015-10-05
Highlights: • DFT calculations providing missing thermodynamic data for Mg(BH{sub 4}){sub 2}were performed. • A Calphad assessment of Mg(BH{sub 4}){sub 2} was performed, considering all the available data. • Stable and metastable phase diagrams have been calculated for Mg(BH{sub 4}){sub 2}. • Several dehydrogenation paths of Mg(BH{sub 4}){sub 2} have been analysed and discussed. - Abstract: Application of the Calphad method to the description of thermodynamic properties in complex borohydride-based systems may allow a faster development of hydrogen storage materials. It is, however, limited by the low number of available thermodynamic description for borohydrides in thermodynamic databases. In the present work, a Calphad assessment of Mg(BH{sub 4}){sub 2} has been performed, considering available thermodynamic data. DFT calculations have been performed in order to provide missing thermodynamic data and to calculate the relative stability of the α, β and γ polymorphs. Experimental results have been compared detecting inconsistencies between them. The database obtained has been used to estimate driving forces for several dehydrogenation reactions. The dehydrogenation reaction leading to the formation of MgB{sub 2} and gaseous hydrogen is the most favoured thermodynamically, even if at low temperatures the formation of MgB{sub 12}H{sub 12} is competitive. On the contrary, positive driving forces have been calculated for the decomposition into B{sub 2}H{sub 6} and Mg(B{sub 3}H{sub 8}){sub 2}.
Bravo-Suárez Juan J.; Páez-Mozo Edgar A.; Oyama S. Ted
2004-01-01
Several models for the estimation of thermodynamic properties of layered double hydroxides (LDHs) are presented. The predicted thermodynamic quantities calculated by the proposed models agree with experimental thermodynamic data. A thermodynamic study of the anion exchange process on LDHs is also made using the described models. Tables for the prediction of monovalent anion exchange selectivities on LDHs are provided. Reasonable agreement is found between the predicted and the experimental mo...
Directory of Open Access Journals (Sweden)
Bravo-Suárez Juan J.
2004-01-01
Full Text Available Several models for the estimation of thermodynamic properties of layered double hydroxides (LDHs are presented. The predicted thermodynamic quantities calculated by the proposed models agree with experimental thermodynamic data. A thermodynamic study of the anion exchange process on LDHs is also made using the described models. Tables for the prediction of monovalent anion exchange selectivities on LDHs are provided. Reasonable agreement is found between the predicted and the experimental monovalent anion exchange selectivities.
Thermodynamic modeling of the power plant based on the SOFC with internal steam reforming of methane
International Nuclear Information System (INIS)
Mathematical model based on the thermodynamic modeling of gaseous mixtures is developed for SOFC with internal steam reforming of methane. Macroscopic porous-electrode theory, including non-linear kinetics and gas-phase diffusion, is used to calculate the reforming reaction and the concentration polarization. Provided the data concerning properties and costs of materials the model is fit for wide range of parametric analysis of thermodynamic cycles including SOFC
Thermodynamics of spin chains of Haldane-Shastry type and one-dimensional vertex models
Energy Technology Data Exchange (ETDEWEB)
Enciso, Alberto [Instituto de Ciencias Matematicas, Consejo Superior de Investigaciones Cientificas, 28049 Madrid (Spain); Finkel, Federico [Departamento de Fisica Teorica II, Universidad Complutense de Madrid, 28040 Madrid (Spain); Gonzalez-Lopez, Artemio, E-mail: artemio@fis.ucm.es [Departamento de Fisica Teorica II, Universidad Complutense de Madrid, 28040 Madrid (Spain)
2012-11-15
We study the thermodynamic properties of spin chains of Haldane-Shastry type associated with the A{sub N-1} root system in the presence of a uniform external magnetic field. To this end, we exactly compute the partition function of these models for an arbitrary finite number of spins. We then show that these chains are equivalent to a suitable inhomogeneous classical Ising model in a spatially dependent magnetic field, generalizing the results of Basu-Mallick et al. for the zero magnetic field case. Using the standard transfer matrix approach, we are able to compute in closed form the free energy per site in the thermodynamic limit. We perform a detailed analysis of the chains' thermodynamics in a unified way, with special emphasis on the zero field and zero temperature limits. Finally, we provide a novel interpretation of the thermodynamic quantities of spin chains of Haldane-Shastry type as weighted averages of the analogous quantities over an ensemble of classical Ising models. - Highlights: Black-Right-Pointing-Pointer Partition function of spin chains of Haldane-Shastry type in magnetic field. Black-Right-Pointing-Pointer Equivalence to classical inhomogeneous Ising models. Black-Right-Pointing-Pointer Free energy per site, other thermodynamic quantities in thermodynamic limit. Black-Right-Pointing-Pointer Zero field, zero temperature limits. Black-Right-Pointing-Pointer Thermodynamic equivalence with ensemble of classical Ising models.
Modeling thermodynamic distance, curvature and fluctuations a geometric approach
Badescu, Viorel
2016-01-01
This textbook aims to briefly outline the main directions in which the geometrization of thermodynamics has been developed in the last decades. The textbook is accessible to people trained in thermal sciences but not necessarily with solid formation in mathematics. For this, in the first chapters a summary of the main mathematical concepts is made. In some sense, this makes the textbook self-consistent. The rest of the textbook consists of a collection of results previously obtained in this young branch of thermodynamics. The manner of presentation used throughout the textbook is adapted for ease of access of readers with education in natural and technical sciences.
Directory of Open Access Journals (Sweden)
Géraldine Walthe
2012-03-01
Full Text Available Non-canonical inflection (deponency, heteroclisis. . . is extensively studied in theoretical morphology. However, these studies often lack practical implementations associated with large-scale lexica. Yet these are precisely the requirements for objective comparative studies on the complexity of morphological descriptions. We show how parsli, our model of inflectional morphology, manages to represent many non-canonical phenomena and to formalise them in way allowing for their subsequent implementation. We illustrate it with data about a variety of languages. We expose experiments conducted on the complexity of four competing descriptions of French verbal inflection, which is evaluated using the information-theoretic concept of description length. We show that the new concepts introduced in parsli reduce the complexity of morphological descriptions w.r.t. both traditional or more recent models.
A Chemically Relevant Model for Teaching the Second Law of Thermodynamics.
Williamson, Bryce E.; Morikawa, Tetsuo
2002-01-01
Introduces a chemical model illustrating the aspects of the second law of thermodynamics which explains concepts such as reversibility, path dependence, and extrapolation in terms of electrochemistry and calorimetry. Presents a thought experiment using an ideal galvanic electrochemical cell. (YDS)
Energy Technology Data Exchange (ETDEWEB)
Charley, Dawna R.; Higgins, Matthew B.
2007-12-01
Mode-stirred chamber and anechoic chamber measurements were made on two sets of canonical test objects (cylindrical and rectangular) with varying numbers of thin slot apertures. The shielding effectiveness was compared to determine the level of correction needed to compensate the mode-stirred data to levels commensurate with anechoic data from the same test object.
An extended rational thermodynamics model for surface excess fluxes
Sagis, L.M.C.
2012-01-01
In this paper, we derive constitutive equations for the surface excess fluxes in multiphase systems, in the context of an extended rational thermodynamics formalism. This formalism allows us to derive Maxwell–Cattaneo type constitutive laws for the surface extra stress tensor, the surface thermal en
On lumped models for thermodynamic properties of simulated annealing problems
Andresen, Bjarne; Hoffmann, Karl Heinz; Mosegaard, Klaus; Nulton, Jim; Pedersen, Jacob Mørch; Salamon, Peter
1988-01-01
The paper describes a new method for the estimation of thermodynamic properties for simulated annealing problems using data obtained during a simulated annealing run. The method works by estimating energy-to-energy transition probabilities and is well adapted to simulations such as simulated annealing, in which the system is never in equilibrium.
Introduction to thermodynamics of spin models in the Hamiltonian limit
Berche, B; Berche, Bertrand; Lopez, Alexander
2006-01-01
A didactic description of the thermodynamic properties of classical spin systems is given in terms of their quantum counterpart in the Hamiltonian limit. Emphasis is on the construction of the relevant Hamiltonian, and the calculation of thermal averages is explicitly done in the case of small systems described, in Hamiltonian field theory, by small matrices.
Universal canonical entropy for gravitating systems
Indian Academy of Sciences (India)
Ashok Chatterjee; Parthasarathi Majumdar
2004-10-01
The thermodynamics of general relativistic systems with boundary, obeying a Hamiltonian constraint in the bulk, is determined solely by the boundary quantum dynamics, and hence by the area spectrum. Assuming, for large area of the boundary, (a) an area spectrum as determined by non-perturbative canonical quantum general relativity (NCQGR), (b) an energy spectrum that bears a power law relation to the area spectrum, (c) an area law for the leading order microcanonical entropy, leading thermal fluctuation corrections to the canonical entropy are shown to be logarithmic in area with a universal coefficient. Since the microcanonical entropy also has universal logarithmic corrections to the area law (from quantum space-time fluctuations, as found earlier) the canonical entropy then has a universal form including logarithmic corrections to the area law. This form is shown to be independent of the index appearing in assumption (b). The index, however, is crucial in ascertaining the domain of validity of our approach based on thermal equilibrium.
Computational Models of Thermodynamic Properties of Uranium Nitride
Mei, Zhi-Gang; Stan, Marius
2014-06-01
The structural, elastic, electronic, phonon and thermodynamic properties of uranium nitride (UN) have been systematically studied by density functional theory (DFT) calculations. The calculated electronic band structure shows that UN is a metallic phase. The ground state structural and elastic properties predicted by DFT agree well with experiments. The thermodynamic properties of UN are studied by quasiharmonic approximation by including both lattice vibrational and thermal electronic contributions to free energies. The calculated enthalpy, entropy, Gibbs energy and heat capacity show an excellent agreement with experimental results. The thermal electronic contribution due to 5f electrons of U is found to be critical to describe the free energy of UN due to its metallic character.
Modelling plasticity of unsaturated soils in a thermodynamically consistent framework
Coussy, O
2010-01-01
Constitutive equations of unsaturated soils are often derived in a thermodynamically consistent framework through the use a unique 'effective' interstitial pressure. This later is naturally chosen as the space averaged interstitial pressure. However, experimental observations have revealed that two stress state variables were needed to describe the stress-strain-strength behaviour of unsaturated soils. The thermodynamics analysis presented here shows that the most general approach to the behaviour of unsaturated soils actually requires three stress state variables: the suction, which is required to describe the retention properties of the soil and two effective stresses, which are required to describe the soil deformation at water saturation held constant. Actually, it is shown that a simple assumption related to internal deformation leads to the need of a unique effective stress to formulate the stress-strain constitutive equation describing the soil deformation. An elastoplastic framework is then presented ...
Thermodynamics of water modeled using ab initio simulations
Weber, Valéry
2010-01-01
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal energy and hence also the excess entropy are not. Our work emphasizes the importance of thermodynamic characterization in assessing the quality of electron density functionals in describing liquid water and hydration phenomena.
Gas turbine cooling modeling - Thermodynamic analysis and cycle simulations
Energy Technology Data Exchange (ETDEWEB)
Jordal, Kristin
1999-02-01
Considering that blade and vane cooling are a vital point in the studies of modern gas turbines, there are many ways to include cooling in gas turbine models. Thermodynamic methods for doing this are reviewed in this report, and, based on some of these methods, a number of model requirements are set up and a Cooled Gas Turbine Model (CGTM) for design-point calculations of cooled gas turbines is established. Thereafter, it is shown that it is possible to simulate existing gas turbines with the CGTM. Knowledge of at least one temperature in the hot part of the turbine (TET, TRIT or possibly TIT) is found to be vital for a complete heat balance over the turbine. The losses, which are caused by the mixing of coolant and main flow, are in the CGTM considered through a polytropic efficiency reduction factor S. Through the study of S, it can be demonstrated that there is more to gain from coolant reduction in a small and/or old turbine with poor aerodynamics, than there is to gain in a large, modern turbine, where the losses due to interaction between coolant and main flow are, relatively speaking, small. It is demonstrated, at the design point (TET=1360 deg C, {pi}=20) for the simple-cycle gas turbine, that heat exchanging between coolant and fuel proves to have a large positive impact on cycle efficiency, with an increase of 0.9 percentage points if all of the coolant passes through the heat exchanger. The corresponding improvement for humidified coolant is 0.8 percentage points. A design-point study for the HAT cycle shows that if all of the coolant is extracted after the humidification tower, there is a decrease in coolant requirements of 7.16 percentage points, from 19.58% to 12.52% of the compressed air, and an increase in thermal efficiency of 0.46 percentage points, from 53.46% to 53.92%. Furthermore, it is demonstrated with a TET-parameter variation, that the cooling of a simple-cycle gas turbine with humid air can have a positive effect on thermal efficiency
A Thermodynamic-Based Model to Predict the Fraction of Martensite in Steels
Huyan, Fei; Hedström, Peter; Höglund, Lars; Borgenstam, Annika
2016-09-01
A thermodynamic-based model to predict the fraction of martensite in steels with undercooling has been developed. The model utilizes the thermodynamic driving force to describe the transformation curve and it is able to predict the fraction of athermal martensite at quenching to different temperatures for low alloy steels. The only model parameter is a linear function of the martensite start temperature ( M s), and the model predicts that a steel with a higher M s has a lower difference between the martensite start and finish temperatures. When the present model is combined with a previously developed thermodynamic-based model for M s, the model predictions of the full martensite transformation curve with undercooling are in close agreement with literature data.
A Thermodynamic-Based Model to Predict the Fraction of Martensite in Steels
Huyan, Fei; Hedström, Peter; Höglund, Lars; Borgenstam, Annika
2016-06-01
A thermodynamic-based model to predict the fraction of martensite in steels with undercooling has been developed. The model utilizes the thermodynamic driving force to describe the transformation curve and it is able to predict the fraction of athermal martensite at quenching to different temperatures for low alloy steels. The only model parameter is a linear function of the martensite start temperature (M s), and the model predicts that a steel with a higher M s has a lower difference between the martensite start and finish temperatures. When the present model is combined with a previously developed thermodynamic-based model for M s, the model predictions of the full martensite transformation curve with undercooling are in close agreement with literature data.
STUDY ON THERMODYNAMIC MODEL OF A COMPRESSOR WITH ARTIFICIAL NEURAL NETWORKS
Institute of Scientific and Technical Information of China (English)
无
1999-01-01
A new compressor thermodynamic model is set up. Artificial neural networks(ANN) which have self-adjusting functions are adopted to calculate volumetric efficiency and electrical efficiency of a compressor. The new compressor model composed of the theoretical model and ANN reaches more precise results than traditional ones. Furthermore, the new compressor model is of better flexibility in a large scale.
Thermodynamic constraints on fluctuation phenomena
Maroney, O. J. E.
2009-12-01
The relationships among reversible Carnot cycles, the absence of perpetual motion machines, and the existence of a nondecreasing globally unique entropy function form the starting point of many textbook presentations of the foundations of thermodynamics. However, the thermal fluctuation phenomena associated with statistical mechanics has been argued to restrict the domain of validity of this basis of the second law of thermodynamics. Here we demonstrate that fluctuation phenomena can be incorporated into the traditional presentation, extending rather than restricting the domain of validity of the phenomenologically motivated second law. Consistency conditions lead to constraints upon the possible spectrum of thermal fluctuations. In a special case this uniquely selects the Gibbs canonical distribution and more generally incorporates the Tsallis distributions. No particular model of microscopic dynamics need be assumed.
Thermodynamic Modeling and Experimental Study of the Fe-Cr-Zr System
Energy Technology Data Exchange (ETDEWEB)
Yang, Ying [ORNL; Tan, Lizhen [ORNL; Bei, Hongbin [ORNL; Busby, Jeremy T [ORNL
2013-01-01
Wide applications of zircaloys, stainless steels and their interactions in nuclear reactors require the knowledge on phase stability and thermodynamic property of the Fe-Cr-Zr system. This knowledge is also important to develop new Zr-contained Fe-Cr ferritic steels. This work aims at developing thermodynamic models for describing phase stability and thermodynamic property of the Fe-Cr-Zr system using the Calphad approach coupled with experimental study. Thermodynamic descriptions of the Fe-Cr and Cr-Zr systems were either directly adopted or slightly modified from literature. The Fe-Zr system has been remodeled to accommodate recent ab-initio calculation of formation enthalpies of various Fe-Zr compounds. Reliable ternary experimental data and thermodynamic models were mainly available in the Zr-rich region. Therefore, selected ternary alloys located in the vicinity of the eutectic valley of (Fe,Cr,Zr) and (Fe,Cr)2Zr laves phase in the Fe-rich region have been experimentally investigated in this study. Microstructure has been examined by using scanning electron microscope, energy-dispersive Xray spectroscopy and X-ray diffraction. These experimental results, along with the literature data were then used to develop thermodynamic models for phases in the Fe-Cr-Zr system. Calculated phase equilibria and thermodynamic properties of the ternary system yield satisfactory agreements with available experimental data, which gives the confidence to use these models as building blocks for developing a Zr, Fe and Cr contained multicomponent thermodynamic database for broader applications in nuclear reactors.
Duality, thermodynamics, and the linear programming problem in constraint-based models of metabolism
Warren, Patrick B.; Jones, Janette L.
2007-01-01
It is shown that the dual to the linear programming problem that arises in constraint-based models of metabolism can be given a thermodynamic interpretation in which the shadow prices are chemical potential analogues, and the objective is to minimise free energy consumption given a free energy drain corresponding to growth. The interpretation is distinct from conventional non-equilibrium thermodynamics, although it does satisfy a minimum entropy production principle. It can be used to motivat...
Canonical Information Analysis
DEFF Research Database (Denmark)
Vestergaard, Jacob Schack; Nielsen, Allan Aasbjerg
2015-01-01
Canonical correlation analysis is an established multivariate statistical method in which correlation between linear combinations of multivariate sets of variables is maximized. In canonical information analysis introduced here, linear correlation as a measure of association between variables...... is replaced by the information theoretical, entropy based measure mutual information, which is a much more general measure of association. We make canonical information analysis feasible for large sample problems, including for example multispectral images, due to the use of a fast kernel density estimator...... for entropy estimation. Canonical information analysis is applied successfully to (1) simple simulated data to illustrate the basic idea and evaluate performance, (2) fusion of weather radar and optical geostationary satellite data in a situation with heavy precipitation, and (3) change detection in optical...
Energy Technology Data Exchange (ETDEWEB)
Xiao Yamping; Holappa, L. [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Metallurgy
1996-12-31
This article summaries the research work on thermodynamics of chromium slags and kinetic modelling of chromite reduction. The thermodynamic properties of FeCr slag systems were calculated with the regular solution model. The effects of CaO/MgO ratio, Al{sub 2}0{sub 3} amount as well as the slag basicity on the activities of chromium oxides and the oxidation state of chromium were examined. The calculated results were compared to the experimental data in the literature. In the kinetic modelling of the chromite reduction, the reduction possibilities and tendencies of the chromite constitutes with CO were analysed based on the thermodynamic calculation. Two reaction models, a structural grain model and a multi-layers reaction model, were constructed and applied to simulate the chromite pellet reduction and chromite lumpy ore reduction, respectively. The calculated reduction rates were compared with the experimental measurements and the reaction mechanisms were discussed. (orig.) SULA 2 Research Programme; 4 refs.
Classifying Linear Canonical Relations
Lorand, Jonathan
2015-01-01
In this Master's thesis, we consider the problem of classifying, up to conjugation by linear symplectomorphisms, linear canonical relations (lagrangian correspondences) from a finite-dimensional symplectic vector space to itself. We give an elementary introduction to the theory of linear canonical relations and present partial results toward the classification problem. This exposition should be accessible to undergraduate students with a basic familiarity with linear algebra.
Thermodynamic Modeling as a Strategy for Casting High Alloy Steels
Institute of Scientific and Technical Information of China (English)
Peri Reddy V; S Raman Sankaranarayanan
2009-01-01
Strategies based on thermodynamic calculations can be used to overcome the problems associated with oxides encountered in steel plant operations, which can lead to certain difficulties in the process such as clogging of submerged entry nozzle during continuous casting. Approaches to producing high alloy steels by continuous casting have been taken. One of the strategies to avoid the oxidation of chromium is to add a small amount of other elements (subject to other constraints), which do not cause subsequent problems. The problem has been studied using the Thermo-CalcR software, with related databases; and the results obtained for different process conditions or generic com-positions have been presented.
Theoretical models for fluid thermodynamics based on the quasi-Gaussian entropy theory
Amadei, Andrea
1998-01-01
Summary The theoretical modeling of fluid thermodynamics is one of the most challenging fields in physical chemistry. In fact the fluid behavior, except at very low density conditions, is still extremely difficult to be modeled from a statistical mechanical point of view, as for any realistic model
Using lattice methods in non-canonical quantum statistics
International Nuclear Information System (INIS)
We define a natural coarse-graining procedure which can be applied to any closed equilibrium quantum system described by a density matrix ensemble and we show how the coarse-graining leads to the Gaussian and canonical ensembles. After this motivation, we present two ways of evaluating the Gaussian expectation values with lattice simulations. The first one is computationally demanding but general, whereas the second employs only canonical expectation values but it is applicable only for systems which are almost thermodynamical
International Nuclear Information System (INIS)
The concept for geothermal energy application for electricity generation can be differentiated into three compartments: In the geologic compartment cooled fluid is pressed into a porous or fractured rock formation, in the borehole compartment a hot fluid is pumped to the surface and back into the geothermal reservoir, in the aboveground facility the energy is extracted from the geothermal fluid by heat exchangers. Pressure and temperature changes influence the thermodynamic equilibrium of a system. The modeling of a geothermal system has therefore to consider besides the mass transport the heat transport and consequently changing solution compositions and the pressure/temperature effected chemical equilibrium. The GEODAT project is aimed to simulate the reactive mass transport in a geothermal reservoir in the North German basin (Gross Schoenebeck). The project was performed by the cooperation of three partners: Geoforschungsinstitut Potsdam, Bergakademie Freiberg and GRS.
Technical Work Plan for: Thermodynamic Databases for Chemical Modeling
International Nuclear Information System (INIS)
The objective of the work scope covered by this Technical Work Plan (TWP) is to correct and improve the Yucca Mountain Project (YMP) thermodynamic databases, to update their documentation, and to ensure reasonable consistency among them. In addition, the work scope will continue to generate database revisions, which are organized and named so as to be transparent to internal and external users and reviewers. Regarding consistency among databases, it is noted that aqueous speciation and mineral solubility data for a given system may differ according to how solubility was determined, and the method used for subsequent retrieval of thermodynamic parameter values from measured data. Of particular concern are the details of the determination of ''infinite dilution'' constants, which involve the use of specific methods for activity coefficient corrections. That is, equilibrium constants developed for a given system for one set of conditions may not be consistent with constants developed for other conditions, depending on the species considered in the chemical reactions and the methods used in the reported studies. Hence, there will be some differences (for example in log K values) between the Pitzer and ''B-dot'' database parameters for the same reactions or species
Thermodynamic Model of the Loss Factor Applied to Steam Turbines
Directory of Open Access Journals (Sweden)
Antonio Valero
2001-09-01
Full Text Available Erosion, roughness, steam path damage, etc., are factors that reduce power capacity in a steam turbine. Any power loss occurring locally in intermediate stages of a steam turbine results in more available energy in the downstream stages, this effect is well known as the Loss Factor (Salisbury, 1974; Stodola, 1927; Husain, 1984. Currently, the Loss Factor is been calculated by graphical methods (Cotton, 1996. In this work a new thermodynamic expression for the Loss Factor (LF is introduced, in order to improve applications to evaluate malfunctions in the first and intermediate stages of steam turbines. The new thermodynamic expression for the Loss Factor, is based on Second Law Analysis; and concepts like the internal parameter θ, and the dissipation temperature Td; (Royo, 1992. An Example of a steam turbine in a conventional power plant of 158 MW is analyzed by comparing a classical graphical method (ASME/ANSI PTC-6, 1970; and Cotton, 1993, and the proposed expression of the Loss Factor (LF. Special emphasis is made on the thermoeconomical deviations that could arise by an imprecise application of the Loss Factor Method, during an energy audit of the steam turbine internal parts.
Three Dimensional Canonical Quantum Gravity
Matschull, Hans-Juergen
1995-01-01
General aspects of vielbein representation, ADM formulation and canonical quantization of gravity are reviewed using pure gravity in three dimensions as a toy model. The classical part focusses on the role of observers in general relativity, which will later be identified with quantum observers. A precise definition of gauge symmetries and a classification of inequivalent solutions of Einstein's equations in dreibein formalism is given as well. In the quantum part the construction of the phys...
Development of a thermodynamic data base for selected heavy metals
International Nuclear Information System (INIS)
The report on the development of a thermodynamic data base for selected heavy metals covers the description of experimental methods, the thermodynamic model for chromate, the thermodynamic model for dichromate, the thermodynamic model for manganese (II), the thermodynamic model for cobalt, the thermodynamic model for nickel, the thermodynamic model for copper (I), the thermodynamic model for copper(II), the thermodynamic model for mercury (0) and mercury (I), the thermodynamic model for mercury (III), the thermodynamic model for arsenate.
A thermodynamically consistent phase-field model for two-phase flows with thermocapillary effects
Guo, Zhenlin
2014-01-01
In this paper, we develop a phase-field model for binary incompressible fluid with thermocapillary effects, which allows the different properties (densities, viscosities and heat conductivities) for each component and meanwhile maintains the thermodynamic consistency. The governing equations of the model including the Navier-Stokes equations, Cahn-Hilliard equations and energy balance equation are derived together within a thermodynamic framework based on the entropy generation, which guarantees the thermodynamic consistency. The sharp-interface limit analysis is carried out to show that the interfacial conditions of the classical sharp-interface models can be recovered from our phase-field model. Moreover, some numerical examples including thermocapillary migration of a bubble and thermocapillary convections in a two- layer fluid system are computed by using a continuous finite element method. The results are compared to the existing analytical solutions and theoretical predictions as validations for our mod...
[Canon Busting and Cultural Literacy.
National Forum: Phi Kappa Phi Journal, 1989
1989-01-01
Articles on literary canon include: "Educational Anomie" (Stephen W. White); "Why Western Civilization?" (William J. Bennett); "Peace Plan for Canon Wars" (Gerald Graff, William E. Cain); "Canons, Cultural Literacy, and Core Curriculum" (Lynne V. Cheney); "Canon Busting: Basic Issues" (Stanley Fish); "A Truce in Curricular Wars" (Chester E. Finn,…
Size-dependent melting of nanoparticles: Hundred years of thermodynamic model
Indian Academy of Sciences (India)
K K Nanda
2009-04-01
Thermodynamic model first published in 1909, is being used extensively to understand the size-dependent melting of nanoparticles. Pawlow deduced an expression for the size-dependent melting temperature of small particles based on the thermodynamic model which was then modified and applied to different nanostructures such as nanowires, prism-shaped nanoparticles, etc. The model has also been modified to understand the melting of supported nanoparticles and superheating of embedded nanoparticles. In this article, we have reviewed the melting behaviour of nanostructures reported in the literature since 1909.
Recent Advances in Study on Thermodynamic Models for Real Systems Including Electrolytes
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
A comprehensive review of recent advances in study on thermodynamic models for real electrolyte solutions is presented. The differences between primitive and non-primitive electrolyte models are demonstrated. Some new thermodynamic models for electrolyte solutions based on the mean spherical approximation and perturbation theory are introduced. An extended scaled-particle theory and modified CleggPitz er equation are presented for physical and chemical absorption processes with mixed solvents, respectively. A pseudo one-component two-Yukawa equation of state is used for the aqueous two-phase extraction process in charged colloidal systems.
Thermodynamic Modeling of Oxide Phases in the Mn-O System
Kang, Youn-Bae; Jung, In-Ho
2016-09-01
A critical evaluation and thermodynamic modeling for thermodynamic properties of all oxide phases and phase diagrams in the Mn-O system are presented. Optimized Gibbs energy parameters for the thermodynamic models of the oxide phases were obtained which reproduce all available and reliable experimental data within error limits from 298 K (25 °C) to above the liquidus temperature at compositions covering from MnO to MnO2, and oxygen partial pressure from 10-15 to 102 (bar). The optimized thermodynamic properties and phase diagrams are believed to be the best estimates presently available. Two spinel phases (α - and β -Mn3O4) were modeled using Compound Energy Formalism (CEF) with the use of physically meaningful parameters. Valence states of the spinels are interpreted based on the available thermopower measurement, for which Mn4+ was considered in the cubic spinel (β -Mn3O4). The present Mn3O4 spinel solutions can be integrated into a larger spinel solution database, which has been already developed. The database of the model parameters can be used along with a software for Gibbs energy minimization in order to calculate any type of phase diagram sections and thermodynamic properties.
Thermodynamic Modeling of Oxide Phases in the Mn-O System
Kang, Youn-Bae; Jung, In-Ho
2016-06-01
A critical evaluation and thermodynamic modeling for thermodynamic properties of all oxide phases and phase diagrams in the Mn-O system are presented. Optimized Gibbs energy parameters for the thermodynamic models of the oxide phases were obtained which reproduce all available and reliable experimental data within error limits from 298 K (25 °C) to above the liquidus temperature at compositions covering from MnO to MnO2, and oxygen partial pressure from 10-15 to 102 (bar). The optimized thermodynamic properties and phase diagrams are believed to be the best estimates presently available. Two spinel phases (α - and β -Mn3O4) were modeled using Compound Energy Formalism (CEF) with the use of physically meaningful parameters. Valence states of the spinels are interpreted based on the available thermopower measurement, for which Mn4+ was considered in the cubic spinel (β -Mn3O4). The present Mn3O4 spinel solutions can be integrated into a larger spinel solution database, which has been already developed. The database of the model parameters can be used along with a software for Gibbs energy minimization in order to calculate any type of phase diagram sections and thermodynamic properties.
Canonical phylogenetic ordination.
Giannini, Norberto P
2003-10-01
A phylogenetic comparative method is proposed for estimating historical effects on comparative data using the partitions that compose a cladogram, i.e., its monophyletic groups. Two basic matrices, Y and X, are defined in the context of an ordinary linear model. Y contains the comparative data measured over t taxa. X consists of an initial tree matrix that contains all the xj monophyletic groups (each coded separately as a binary indicator variable) of the phylogenetic tree available for those taxa. The method seeks to define the subset of groups, i.e., a reduced tree matrix, that best explains the patterns in Y. This definition is accomplished via regression or canonical ordination (depending on the dimensionality of Y) coupled with Monte Carlo permutations. It is argued here that unrestricted permutations (i.e., under an equiprobable model) are valid for testing this specific kind of groupwise hypothesis. Phylogeny is either partialled out or, more properly, incorporated into the analysis in the form of component variation. Direct extensions allow for testing ecomorphological data controlled by phylogeny in a variation partitioning approach. Currently available statistical techniques make this method applicable under most univariate/multivariate models and metrics; two-way phylogenetic effects can be estimated as well. The simplest case (univariate Y), tested with simulations, yielded acceptable type I error rates. Applications presented include examples from evolutionary ethology, ecology, and ecomorphology. Results showed that the new technique detected previously overlooked variation clearly associated with phylogeny and that many phylogenetic effects on comparative data may occur at particular groups rather than across the entire tree. PMID:14530135
You, Setthivoine
2015-11-01
A new canonical field theory has been developed to help interpret the interaction between plasma flows and magnetic fields. The theory augments the Lagrangian of general dynamical systems to rigourously demonstrate that canonical helicity transport is valid across single particle, kinetic and fluid regimes, on scales ranging from classical to general relativistic. The Lagrangian is augmented with two extra terms that represent the interaction between the motion of matter and electromagnetic fields. The dynamical equations can then be re-formulated as a canonical form of Maxwell's equations or a canonical form of Ohm's law valid across all non-quantum regimes. The field theory rigourously shows that helicity can be preserved in kinetic regimes and not only fluid regimes, that helicity transfer between species governs the formation of flows or magnetic fields, and that helicity changes little compared to total energy only if density gradients are shallow. The theory suggests a possible interpretation of particle energization partitioning during magnetic reconnection as canonical wave interactions. This work is supported by US DOE Grant DE-SC0010340.
Thermodynamic analysis of regulation in metabolic networks using constraint-based modeling
Directory of Open Access Journals (Sweden)
Mahadevan Radhakrishnan
2010-05-01
Full Text Available Abstract Background Geobacter sulfurreducens is a member of the Geobacter species, which are capable of oxidation of organic waste coupled to the reduction of heavy metals and electrode with applications in bioremediation and bioenergy generation. While the metabolism of this organism has been studied through the development of a stoichiometry based genome-scale metabolic model, the associated regulatory network has not yet been well studied. In this manuscript, we report on the implementation of a thermodynamics based metabolic flux model for Geobacter sulfurreducens. We use this updated model to identify reactions that are subject to regulatory control in the metabolic network of G. sulfurreducens using thermodynamic variability analysis. Findings As a first step, we have validated the regulatory sites and bottleneck reactions predicted by the thermodynamic flux analysis in E. coli by evaluating the expression ranges of the corresponding genes. We then identified ten reactions in the metabolic network of G. sulfurreducens that are predicted to be candidates for regulation. We then compared the free energy ranges for these reactions with the corresponding gene expression fold changes under conditions of different environmental and genetic perturbations and show that the model predictions of regulation are consistent with data. In addition, we also identify reactions that operate close to equilibrium and show that the experimentally determined exchange coefficient (a measure of reversibility is significant for these reactions. Conclusions Application of the thermodynamic constraints resulted in identification of potential bottleneck reactions not only from the central metabolism but also from the nucleotide and amino acid subsystems, thereby showing the highly coupled nature of the thermodynamic constraints. In addition, thermodynamic variability analysis serves as a valuable tool in estimating the ranges of ΔrG' of every reaction in the model
LIU, SHEN-SHEN; ZHOU, PU; Zhang, Yanqiu
2016-01-01
To investigate the molecular pathogenesis of the canonical Wnt/β-catenin pathway in exercise-induced osteoarthritis (OA), 30 male healthy Sprague Dawley rats were divided into three groups (control, normal exercise-induced OA and injured exercise-induced OA groups) in order to establish the exercise-induced OA rat model. The mRNA and protein expression levels of Runx-2, BMP-2, Ctnnb1, Sox-9, collagen II, Mmp-13, Wnt-3a and β-catenin in chon-drocytes were detected by reverse transcription-quan...
Rocha, Julio; Mol, Lucas; Costa, Bismarck
2015-03-01
In this work we show that the canonical partition function zeros, the Fisher zeros, can be used to uniquely characterize a transition as being in the Berezinskii-Kosterlitz-Thouless (BKT) class of universality. By studying the zeros map for the 2D XY model we found that its internal border coalesces into the real positive axis in a finite region corresponding to temperatures smaller than the BKT transition temperature. This behavior is consistent with the predicted existence of a line of critical points below the transition temperature, allowing one to distinguish the BKT class of universality from other ones. This work was partially supported by CNPq and Fapemig, Brazilian Agencies.
The Second Law of Thermodynamics in a Quantum Heat Engine Model
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
The second law of thermodynamics has been proven by many facts in classical world. Is there any new property of it in quantum world? In this paper, we calculate the change of entropy in T.D. Kieu's model for quantum heat engine (QHE) and prove the broad validity of the second law of thermodynamics. It is shown that the entropy of the quantum heat engine neither decreases in a whole cycle, nor decreases in either stage of the cycle. The second law of thermodynamics still holds in this QHE model. Moreover, although the modified quantum heat engine is capable of extracting more work, its efficiency does not improve at all. It is neither beyond the efficiency of T.D. Kieu's initial model, nor greater than the reversible Carnot efficiency.
Wilmanski, Krzysztof
2008-01-01
This book is a unique presentation of thermodynamic methods of construction of continuous models. It is based on a uniform approach following from the entropy inequality and using Lagrange multipliers as auxiliary quantities in its evaluation. It covers a wide range of models - ideal gases, thermoviscoelastic fluids, thermoelastic and thermoviscoelastic solids, plastic polycrystals, miscible and immiscible mixtures, and many others. The structure of phenomenological thermodynamics is justified by a systematic derivation from the Liouville equation, through the BBGKY-hierarchy-derived Boltzmann
Effects of quantum instantons on the thermodynamics of the CPN-1 model
Andersen, Jens O.; Boer, Daniel; Warringa, Harmen J.
2006-01-01
Using the 1/N expansion, we study the influence of quantum instantons on the thermodynamics of the CPN-1 model in 1+1 dimensions. We do this by calculating the pressure to next-to-leading order in 1/N, without quantum instanton contributions. The fact that the CP1 model is equivalent to the O(3) non
Flux representation of an effective Polyakov loop model for QCD thermodynamics
Gattringer, Christof
2011-01-01
We discuss an effective Polyakov loop model for QCD thermodynamics with a chemical potential. Using high temperature expansion techniques the partition sum is mapped exactly onto the partition sum of a flux model. In the flux representation the complex action problem is resolved and a simulation with worm-type algorithms becomes possible also at finite chemical potential.
Pun, Betty K.; Griffin, Robert J.; Seigneur, Christian; Seinfeld, John H.
2002-01-01
A model that predicts secondary organic aerosol (SOA) formation based on the thermodynamic equilibrium partitioning of secondary organic oxidation products has been developed for implementation into atmospheric models. Hydrophobic secondary products are assumed to partition to an absorbing organic aerosol consisting of primary organic aerosol (POA) and other secondary hydrophobic organics according to an equilibrium partitioning coefficient calculated iteratively for each secondary compound p...
Canonical affordances in context
Directory of Open Access Journals (Sweden)
Alan Costall
2012-12-01
Full Text Available James Gibson’s concept of affordances was an attempt to undermine the traditional dualism of the objective and subjective. Gibson himself insisted on the continuity of “affordances in general” and those attached to human artifacts. However, a crucial distinction needs to be drawn between “affordances in general” and the “canonical affordances” that are connected primarily to artifacts. Canonical affordances are conventional and normative. It is only in such cases that it makes sense to talk of the affordance of the object. Chairs, for example, are for sitting-on, even though we may also use them in many other ways. A good deal of confusion has arisen in the discussion of affordances from (1 the failure to recognize the normative status of canonical affordances and (2 then generalizing from this special case.
Covariant canonical quantization
Energy Technology Data Exchange (ETDEWEB)
Hippel, G.M. von [University of Regina, Department of Physics, Regina, Saskatchewan (Canada); Wohlfarth, M.N.R. [Universitaet Hamburg, Institut fuer Theoretische Physik, Hamburg (Germany)
2006-09-15
We present a manifestly covariant quantization procedure based on the de Donder-Weyl Hamiltonian formulation of classical field theory. This procedure agrees with conventional canonical quantization only if the parameter space is d=1 dimensional time. In d>1 quantization requires a fundamental length scale, and any bosonic field generates a spinorial wave function, leading to the purely quantum-theoretical emergence of spinors as a byproduct. We provide a probabilistic interpretation of the wave functions for the fields, and we apply the formalism to a number of simple examples. These show that covariant canonical quantization produces both the Klein-Gordon and the Dirac equation, while also predicting the existence of discrete towers of identically charged fermions with different masses. Covariant canonical quantization can thus be understood as a ''first'' or pre-quantization within the framework of conventional QFT. (orig.)
Covariant canonical quantization
Von Hippel, G M; Hippel, Georg M. von; Wohlfarth, Mattias N.R.
2006-01-01
We present a manifestly covariant quantization procedure based on the de Donder-Weyl Hamiltonian formulation of classical field theory. Covariant canonical quantization agrees with conventional canonical quantization only if the parameter space is d=1 dimensional time. In d>1 quantization requires a fundamental length scale, and any bosonic field generates a spinorial wave function, leading to the purely quantum-theoretical emergence of spinors as a byproduct. We provide a probabilistic interpretation of the wave functions for the fields, and apply the formalism to a number of simple examples. These show that covariant canonical quantization produces both the Klein-Gordon and the Dirac equation, while also predicting the existence of discrete towers of identically charged fermions with different masses.
Thermodynamic modeling of the Eu–Te and Te–Yb systems
Energy Technology Data Exchange (ETDEWEB)
Ghamri, H., E-mail: ghamri.houda@hotmail.fr; Djaballah, Y.; Belgacem-Bouzida, A.
2015-09-15
Highlights: • The Eu–Te and Te–Yb binary systems were not previously thermodynamically assessed. • The Eu–Te and Te–Yb systems were assessed by using the CALPHAD technique. • A coherent set of thermodynamic parameters was obtained for both systems. • An agreement between the calculated results and experimental data was obtained for both systems. - Abstract: In this work, thermodynamic assessments of the Eu–Te and Te–Yb binary systems were carried out by using the CALculation of PHase Diagrams (CALPHAD) method based on the available experimental data including thermodynamic properties and phase equilibria. Reasonable models were constructed for all the phases of the two systems. The liquid phases were described by the substitutional solution model with the Redlich–Kister polynomial. The three intermetallic compounds, Eu{sub 4}Te{sub 7}, Eu{sub 3}Te{sub 7} and TeYb in the two systems, were treated as stoichiometric phases, while the non-stoichiometric phase (EuTe), which has an homogeneity range, was treated by a two-sublattice model following the schema: (Eu,Te){sub 0.5}(Te){sub 0.5}. A consistent set of thermodynamic parameters leading to reasonable agreement between the calculated results and experimental data was obtained.
Directory of Open Access Journals (Sweden)
Mohamad Javad Kamali
2015-01-01
Full Text Available Thermodynamic modeling of surface tension of different electrolyte systems in presence of gas phase is studied. Using the solid-liquid equilibrium, Langmuir gas-solid adsorption, and ENRTL activity coefficient model, the surface tension of electrolyte solutions is calculated. The new model has two adjustable parameters which could be determined by fitting the experimental surface tension of binary aqueous electrolyte solution in single temperature. Then the values of surface tension for other temperatures in binary and ternary system of aqueous electrolyte solution are predicted. The average absolute deviations for calculation of surface tension of binary and mixed electrolyte systems by new model are 1.98 and 1.70%, respectively.
Proton production in relativistic heavy ion collisions; comparison with a thermodynamical model
Parizet, M. J.; Alard, J. P.; Rahmani, A.; Montarou, G.; Augerat, J.; Bastid, N.; Demaison, P.; Dupieux, P.; Fraysse, L.; Marroncle, J.; et, a. l.; Schimmerling, W. (Principal Investigator)
1989-01-01
Experimental results concerning proton production in nuclear collisions, obtained at Saturne with the Diogene 4 pi facility, are compared with the predictions of a thermodynamical model, using collective velocity distributions combined with a statistical thermodynamics in local rest frames. Experimental differential cross sections for alpha + nucleus and Neon + nucleus central collisions at incident energies between 200 and 800 MeV per nucleon are well reproduced by the model, for an angular range 30-110 degrees in the laboratory system. Extracted values of the temperatures are compared with those given by other authors.
Thermodynamic geometry of a kagome Ising model in a magnetic field
International Nuclear Information System (INIS)
We derived the thermodynamic curvature of the Ising model on a kagome lattice under the presence of an external magnetic field. The curvature was found to have a singularity at the critical point. We focused on the zero field case to derive thermodynamic curvature and its components near the criticality. According to standard scaling, scalar curvature R behaves as |β−βc|α−2 for α>0 where β is the inverse temperature and α is the critical exponent of specific heat. In the model considered here in which α is zero, we found that R behaves as |β−βc|α−1.
The ground state of the Edwards-Anderson spin-glass model in the thermodynamic limit
Wreszinski, Walter F
2011-01-01
We derive rigorous lower bounds for the average ground-state energy per site of the Edwards-Anderson spin-glass model in dimensions two to three in the thermodynamic limit. They imply that the misfit parameter -a convenient measure of frustration- has a lower bound in the thermodynamic limit $\\mu_{0}$ with $\\mu_{0} \\ge 0.125$ in two dimensions and $\\mu_{0} \\ge 0.133$ in three dimensions, which compare well with the lower bounds obtained by Derrida for the random energy model.
Multiplicity distributions in a thermodynamical model of hadron production in e+e- collisions
Becattini, F; Lupia, S
1996-01-01
Predictions of a thermodynamical model of hadron production for multiplicity distributions in e^+e^- annihilations at LEP and PEP-PETRA centre of mass energies are shown. The production process is described as a two-step process in which primary hadrons emitted from the thermal source decay into final observable particles. The final charged tracks multiplicity distributions turn out to be of Negative Binomial type and are in quite good agreement with experimental observations. The average number of clans calculated from fitted Negative Binomial coincides with the average number of primary hadrons predicted by the thermodynamical model, suggesting that clans should be identified with primary hadrons.
Refining inflation using non-canonical scalars
Energy Technology Data Exchange (ETDEWEB)
Unnikrishnan, Sanil; Sahni, Varun [Inter-University Centre for Astronomy and Astrophysics, Post Bag 4, Ganeshkhind, Pune 411 007 (India); Toporensky, Aleksey, E-mail: sanil@iucaa.ernet.in, E-mail: varun@iucaa.ernet.in, E-mail: atopor@rambler.ru [Sternberg Astronomical Institute, Moscow State University, Universitetsky Prospekt, 13, Moscow 119992 (Russian Federation)
2012-08-01
This paper revisits the Inflationary scenario within the framework of scalar field models possessing a non-canonical kinetic term. We obtain closed form solutions for all essential quantities associated with chaotic inflation including slow roll parameters, scalar and tensor power spectra, spectral indices, the tensor-to-scalar ratio, etc. We also examine the Hamilton-Jacobi equation and demonstrate the existence of an inflationary attractor. Our results highlight the fact that non-canonical scalars can significantly improve the viability of inflationary models. They accomplish this by decreasing the tensor-to-scalar ratio while simultaneously increasing the value of the scalar spectral index, thereby redeeming models which are incompatible with the cosmic microwave background (CMB) in their canonical version. For instance, the non-canonical version of the chaotic inflationary potential, V(φ) ∼ λφ{sup 4}, is found to agree with observations for values of λ as large as unity! The exponential potential can also provide a reasonable fit to CMB observations. A central result of this paper is that steep potentials (such as V∝φ{sup −n}) usually associated with dark energy, can drive inflation in the non-canonical setting. Interestingly, non-canonical scalars violate the consistency relation r = −8n{sub T}, which emerges as a smoking gun test for this class of models.
Institute of Scientific and Technical Information of China (English)
陈建彬; 吕小强
2011-01-01
Aiming at the fact that the energy and mass exchange phenomena exist between barrel and gas-operated device of the automatic weapon, for describing its interior ballistics and dynamic characteristics of the gas-operated device accurately, a new variable-mass thermodynamics model is built. It is used to calculate the automatic mechanism velocity of a certain automatic weapon, the calculation results coincide with the experimental results better, and thus the model is validated. The influences of structure parameters on gas-operated device＇ s dynamic characteristics are discussed. It shows that the model is valuable for design and accurate performance prediction of gas-operated automatic weapon.
Iig, Patrick
2011-01-01
Complex fluids, such as polymers, colloids, liquid-crystals etc., show intriguing viscoelastic properties, due to the complicated interplay between flow-induced structure formation and dynamical behavior. Starting from microscopic models of complex fluids, a systematic coarse-graining method is presented that allows us to derive closed-form and thermodynamically consistent constitutive equations for such fluids. Essential ingredients of the proposed approach are thermodynamically guided simulations within a consistent coarse-graining scheme. In addition to this new type of multiscale simulations, we reconstruct the building blocks that constitute the thermodynamically consistent coarse-grained model. We illustrate the method for low-molecular polymer melts, which are subject to different imposed flow fields like planar shear and different elongational flows. The constitutive equation for general flow conditions we obtain shows rheological behavior including shear thinning, normal stress differences, and elongational viscosities in good agreement with reference results. PMID:21678766
Thermodynamic modeling and kinetics simulation of precipitate phases in AISI 316 stainless steels
Yang, Y.; Busby, J. T.
2014-05-01
This work aims at utilizing modern computational microstructural modeling tools to accelerate the understanding of phase stability in austenitic steels under extended thermal aging. Using the CALPHAD approach, a thermodynamic database OCTANT (ORNL Computational Thermodynamics for Applied Nuclear Technology), including elements of Fe, C, Cr, Ni, Mn, Mo, Si, and Ti, has been developed with a focus on reliable thermodynamic modeling of precipitate phases in AISI 316 austenitic stainless steels. The thermodynamic database was validated by comparing the calculated results with experimental data from commercial 316 austenitic steels. The developed computational thermodynamics was then coupled with precipitation kinetics simulation to understand the temporal evolution of precipitates in austenitic steels under long-term thermal aging (up to 600,000 h) at a temperature regime from 300 to 900 °C. This study discusses the effect of dislocation density and difusion coefficients on the precipitation kinetics at low temperatures, which shed a light on investigating the phase stability and transformation in austenitic steels used in light water reactors.
HIGH TEMPERATURE HIGH PRESSURE THERMODYNAMIC MEASUREMENTS FOR COAL MODEL COMPOUNDS
Energy Technology Data Exchange (ETDEWEB)
Vinayak N. Kabadi
2000-05-01
The flow VLE apparatus designed and built for a previous project was upgraded and recalibrated for data measurements for this project. The modifications include better and more accurate sampling technique, addition of a digital recorder to monitor temperature and pressure inside the VLE cell, and a new technique for remote sensing of the liquid level in the cell. VLE data measurements for three binary systems, tetralin-quinoline, benzene--ethylbenzene and ethylbenzene--quinoline, have been completed. The temperature ranges of data measurements were 325 C to 370 C for the first system, 180 C to 300 C for the second system, and 225 C to 380 C for the third system. The smoothed data were found to be fairly well behaved when subjected to thermodynamic consistency tests. SETARAM C-80 calorimeter was used for incremental enthalpy and heat capacity measurements for benzene--ethylbenzene binary liquid mixtures. Data were measured from 30 C to 285 C for liquid mixtures covering the entire composition range. An apparatus has been designed for simultaneous measurement of excess volume and incremental enthalpy of liquid mixtures at temperatures from 30 C to 300 C. The apparatus has been tested and is ready for data measurements. A flow apparatus for measurement of heat of mixing of liquid mixtures at high temperatures has also been designed, and is currently being tested and calibrated.
Wang, W B; Cao, Z M; Hu, R F
2013-01-01
A model based on a thermodynamic approach is proposed for predicting the dynamics of communicable epidemics in a city, when the epidemic is governed by controlling efforts of multiple scales so that an entropy is associated with the system. All the epidemic details are factored into a single parameter that is determined by maximizing the rate of entropy production. Despite the simplicity of the final model, it predicts the number of hospitalized cases with a reasonable accuracy, using the data of SARS of the year 2003, once the inflexion point characterizing the effect of multiple controlling efforts is known. This model is supposed to be of potential usefulness since epidemics such as avian influenza like H7H9 in China this year have the risk to become communicable among human beings.
Thermodynamic Modeling of Zinc Speciation in Electric Arc Furnace Dust
Pickles, Chris A.
2011-04-01
The remelting of automobile scrap, containing galvanized steel, in an electric arc furnace (EAF) results in the generation of a dust, which contains considerable amounts of zinc and other metals. Typically, the amount of zinc is of significant commercial value, but the recovery of this metal can be hindered by the varied speciation of zinc. The majority of the zinc exists as zincite (ZnO) and zinc ferrite (ZnFe2O4) or ferritic spinels ((Zn x Mn y Fe1-x-y )Fe2O4), but other zinccontaining species such as zinc chloride, zinc hydroxide chlorides, hydrated zinc sulphates and zinc silicates have also been identified. There is a scarcity of research literature on the thermodynamic aspects of the formation of these zinc-containing species, in particular, the minor zinc-containing species. Therefore, in this study, the equilibrium module of HSC Chemistry® 6.1 was utilized to calculate the types and the amounts of the zinc-containing species. The variables studied were: the gas composition, the temperature and the dust composition. At high temperatures, zincite forms via the reaction of zinc vapour with oxygen gas and the zinc-manganese ferrites form as a result of the reaction of iron-manganese particles with zinc vapour and oxygen. At intermediate temperatures, zinc sulphates are produced through the reaction of zinc oxide and sulphur dioxide gas. As room temperature is approached, zinc chlorides and fluorides form by the reaction of zinc oxide with hydrogen chloride and hydrogen fluoride gases, respectively. Zinc silicate likely forms via the high temperature reaction of zinc vapour and oxygen with silica. In the presence of excess water and as room temperature is approached, the zinc sulphates, chlorides and fluorides can become hydrated.
Critical Assessment and Thermodynamic Modeling of the Al-Fe-O System
Shishin, Denis; Prostakova, Viktoria; Jak, Evgueni; Decterov, Sergei A.
2016-02-01
A complete literature review, critical evaluation, and thermodynamic modeling of the phase diagrams and thermodynamic properties of phases in the Al-Fe-O system at 1 atm total pressure are presented. Optimized model equations for the thermodynamic properties of all phases are obtained, which reproduce all available thermodynamic and phase-equilibrium data within experimental error limits from 298.15 K (25 °C) to above the liquidus temperatures at all compositions and oxygen partial pressures from metal saturation to 1 atm. The complex phase relationships in the system have been elucidated, and discrepancies among the data have been resolved. The database of the model parameters can be used along with software for Gibbs-energy minimization in order to calculate all thermodynamic properties and any type of phase diagram section. The modified quasichemical model was used for the liquid oxide phase. A sublattice model, based upon the Compound Energy Formalism, was developed for spinel, which expands from magnetite, Fe3O4, to hercynite, FeAl2O4. The distribution of cations between octahedral and tetrahedral sites and oxygen nonstoichiometry in spinel are taken into account. The model for metallic liquid assumes random mixing of associates: Fe, Al, O, AlO, and Al2O. It describes well the minimum that is observed on the solubility of oxygen in liquid iron as a function of the Al content. The solid solution between hematite and corundum exhibiting a miscibility gap, as well as a small solubility of Al2O3 in wüstite are quantitatively described by a simple Bragg-Williams model.
Study on swelling model and thermodynamic structure of native konjac glucomannan
Institute of Scientific and Technical Information of China (English)
Long LI; Hui RUAN; Liu-liu MA; Wei WANG; Ping ZHOU; Guo-qing HE
2009-01-01
We investigated the higher structure of konjac glucomannan (KGM) in the amorphous state and solution using a laser particle size analyzer and a water activity meter. The results show that the thermodynamic structures of native KGM were pri-marily composed of the lamella structure units, which involve both granular crystalline and amorphous regions, and that the connection zones of such units contained both loose and tight aggregation regions. The value of surface tension (σ) of native KGM,resting with the density of its hydroxyl groups' self-association, Was an important parameter to analyze the higher structures of native KGM in the thermodynamic swelling model of native KGM.
Vakalis, Stergios; Patuzzi, Francesco; Baratieri, Marco
2016-04-01
Modeling can be a powerful tool for designing and optimizing gasification systems. Modeling applications for small scale/fixed bed biomass gasifiers have been interesting due to their increased commercial practices. Fixed bed gasifiers are characterized by a wide range of operational conditions and are multi-zoned processes. The reactants are distributed in different phases and the products from each zone influence the following process steps and thus the composition of the final products. The present study aims to improve the conventional 'Black-Box' thermodynamic modeling by means of developing multiple intermediate 'boxes' that calculate two phase (solid-vapor) equilibriums in small scale gasifiers. Therefore the model is named ''Multi-Box''. Experimental data from a small scale gasifier have been used for the validation of the model. The returned results are significantly closer with the actual case study measurements in comparison to single-stage thermodynamic modeling.
A Thermodynamic Model for Square-well Chain Fluid: Theory and Monte Carlo Simulation
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
A thermodynamic model for the freely jointed square-well chain fluids was developed based on the thermodynamic perturbation theory of Barker-Henderson, Zhang and Wertheim. In this derivation Zhang's expressions for square-well monomers improved from Barker-Henderson compressibility approximation were adopted as the reference fluid, and Wertheim＇s polymerization method was used to obtain the free energy term due to the bond connectivity. An analytic expression for the Helmholtz free energy of the square-well chain fluids was obtained. The expression without adjustable parameters leads to the thermodynamic consistent predictions of the compressibility factors, residual internal energy and constant-volume heat capacity for dimer,4-mer, 8-mer and 16-mer square-well fluids. The results are in good agreement with the Monte Carlo simulation. To obtain the MC data of residual internal energy and the constant-volume heat capacity needed, NVT MC simulations were performed for these square-well chain fluids.
Thermodynamic and Process Modelling of Gas Hydrate Systems in CO2 Capture Processes
DEFF Research Database (Denmark)
Herslund, Peter Jørgensen
A novel gas separation technique based on gas hydrate formation (solid precipitation) is investigated by means of thermodynamic modeling and experimental investigations. This process has previously been proposed for application in post-combustion carbon dioxide capture from power station flue gases...... on thermodynamic gas hydrate promotion by hydrate formers stabilising the classical gas clathrate hydrate structures (sI, sII and sH) at low to moderate pressures. Much literature is available on this subject. Both experimental and theoretical studies presented in the literature have pointed out cyclopentane...... and tetrahydrofuran as the two most efficient pressure reducing additives in classical hydrate forming systems. The thermodynamic promoting effects reported in the literature for the two classical sII hydrate formers, tetrahydrofuran and cyclopentane are experimentally confirmed in the present work. Data presented...
Thermodynamics of 1D N-Component Bariev Model Under Open Boundary Conditions
Institute of Scientific and Technical Information of China (English)
WANG Chun; KE San-Min; YUE Rui-Hong
2006-01-01
The thermodynamic Bethe ansatz equations and free energy for 1D N-component Bariev model under open boundary conditions are derived based on the string hypothesis for both, a repulsive and an attractive interaction.These equations are discussed in some limiting cases, such as the ground state, weak and strong couplings.
The presence of a wide range of radionuclides, metal ions, inorganic ligands, and organic chelating agents combined with the high base and electrolyte concentration in the Hanford waste tanks creates some unique and difficult problems in modeling the aqueous thermodynamics of the...
Thermodynamic and mechanical properties of curved interfaces : A discussion of models
Oversteegen, S.M.
2000-01-01
Although relatively much is known about the physics of curved interfaces, several models for these kind of systems seem conflicting or internally inconsistent. It is the aim of this thesis to derive a rigorous framework of thermodynamic and mechanical expressions and study their relation to previous
Huang, M.; Rivera-Diaz-del-Castillo, P.E.J.; Bouaziz, O.; Van der Zwaag, S.
2009-01-01
Based on the theory of irreversible thermodynamics, the present work proposes a dislocation-based model to describe the plastic deformation of FCC metals over wide ranges of strain rates. The stress-strain behaviour and the evolution of the average dislocation density are derived. It is found that t
International Nuclear Information System (INIS)
Investigations on systematics of thermodynamic data were performed for enhancement of thermodynamic database for performance assessment of geological disposal of high-level radioactive and part of TRU wastes. Correlation between standard free energy of formation and standard enthalpy of formation was investigated, and it was shown that estimation of the standard enthalpy of formation from the standard free energy of formation was possible using the correlation. Three models on systematics of formation constant of actinides were compared and the best model was proposed. It was shown that estimation of formation constants for unpublished actinide species was possible using the model. Furthermore, two models for estimation of activity coefficient which was required to estimate solubility of elements of interest and the estimated activity coefficient were compared. It was found that the estimated solubility values using the one of the two models were 6 times larger/smaller at a maximum than those using the other. It was expected that the estimation of unreported thermodynamic data would enhance thermodynamic database was useful and use of more elaborate activity coefficient model was required to improve the reliability of the performance assessment of geological disposal. (author)
Theoretical models for fluid thermodynamics based on the quasi-Gaussian entropy theory
Amadei, Andrea
1998-01-01
Summary The theoretical modeling of fluid thermodynamics is one of the most challenging fields in physical chemistry. In fact the fluid behavior, except at very low density conditions, is still extremely difficult to be modeled from a statistical mechanical point of view, as for any realistic model Hamiltonian the configurational part of the partition function cannot be evaluated, i.e., the corresponding high dimensional integral is far too complex to be solved. Hence once a molecular Hamilto...
International Nuclear Information System (INIS)
Phosphorus removal and recovery by ferric phosphate (FePO4.2H2O) precipitation has been considered as an effective technology. In the present study, we examined chemical precipitation thermodynamic modeling of the PHREEQC program for phosphorus removal and recovery from wastewater. The objective of this research was to employ thermodynamic modeling to evaluate the effect of solution factors on FePO4.2H2O precipitation. In order to provide comparison, with the evaluation of thermodynamic modeling, the case study of phosphate removal from anaerobic supernatant was studied. The results indicated that the saturation-index (SI) of FePO4.2H2O followed a polynomial function of pH, and the solution pH influenced the ion activities of ferric iron salts and phosphate. The SI of FePO4.2H2O increased with a logarithmic function of Fe3+:PO43- molar ratio (Fe/P) and initial PO43- concentration, respectively. Furthermore, the SI of FePO4.2H2O decreased with a logarithmic function of alkalinity and ionic strength, respectively. With an increase in temperature, the SI at pH 6.0 and 9.0 decreased with a linear function, and the SI at pH 4.0 followed a polynomial function. For the case study of phosphate removal from anaerobic supernatant, the phosphate removal trend at different pH and Fe/P was closer to the predictions of thermodynamic modeling. The results indicated that the thermodynamic modeling of FePO4.2H2O precipitation could be utilized to predict the technology parameters for phosphorus removal and recovery.
Energy Technology Data Exchange (ETDEWEB)
Zhang Tao; Ding Lili [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210093, Jiangsu (China); Ren Hongqiang, E-mail: hqren@nju.edu.cn [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210093, Jiangsu (China); Guo Zhitao; Tan Jing [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210093, Jiangsu (China)
2010-04-15
Phosphorus removal and recovery by ferric phosphate (FePO{sub 4}.2H{sub 2}O) precipitation has been considered as an effective technology. In the present study, we examined chemical precipitation thermodynamic modeling of the PHREEQC program for phosphorus removal and recovery from wastewater. The objective of this research was to employ thermodynamic modeling to evaluate the effect of solution factors on FePO{sub 4}.2H{sub 2}O precipitation. In order to provide comparison, with the evaluation of thermodynamic modeling, the case study of phosphate removal from anaerobic supernatant was studied. The results indicated that the saturation-index (SI) of FePO{sub 4}.2H{sub 2}O followed a polynomial function of pH, and the solution pH influenced the ion activities of ferric iron salts and phosphate. The SI of FePO{sub 4}.2H{sub 2}O increased with a logarithmic function of Fe{sup 3+}:PO{sub 4}{sup 3-} molar ratio (Fe/P) and initial PO{sub 4}{sup 3-} concentration, respectively. Furthermore, the SI of FePO{sub 4}.2H{sub 2}O decreased with a logarithmic function of alkalinity and ionic strength, respectively. With an increase in temperature, the SI at pH 6.0 and 9.0 decreased with a linear function, and the SI at pH 4.0 followed a polynomial function. For the case study of phosphate removal from anaerobic supernatant, the phosphate removal trend at different pH and Fe/P was closer to the predictions of thermodynamic modeling. The results indicated that the thermodynamic modeling of FePO{sub 4}.2H{sub 2}O precipitation could be utilized to predict the technology parameters for phosphorus removal and recovery.
Realizations of the Canonical Representation
Indian Academy of Sciences (India)
M K Vemuri
2008-02-01
A characterisation of the maximal abelian subalgebras of the bounded operators on Hilbert space that are normalised by the canonical representation of the Heisenberg group is given. This is used to classify the perfect realizations of the canonical representation.
Cometary models - excitation of molecules at radio wavelengths and thermodynamics of the coma
International Nuclear Information System (INIS)
Models for molecular excitation under physical conditions of cometary atmospheres are obviously a requisite for interpreting radio spectroscopic observations of comets. A review of such models is presented. The prevailing excitation mechanism for the rotational lines of parent molecules is pumping of the fundamental vibrational bands by the solar infrared radiation field, followed by spontaneous decay; the molecular rotational population is then at fluorescence equilibrium. Another competing mechanism in the inner coma is thermal excitation by collisions. Its evaluation needs the knowledge of the coma kinetic temperature law, which up to now can only be achieved by modeling the coma thermodynamics. A review of cometary thermodynamical models is also given here, and the relations between such models and cometary molecular observations are discussed. 50 references
Thermodynamic Model for Updraft Gasifier with External Recirculation of Pyrolysis Gas
Directory of Open Access Journals (Sweden)
Fajri Vidian
2016-01-01
Full Text Available Most of the thermodynamic modeling of gasification for updraft gasifier uses one process of decomposition (decomposition of fuel. In the present study, a thermodynamic model which uses two processes of decomposition (decomposition of fuel and char is used. The model is implemented in modification of updraft gasifier with external recirculation of pyrolysis gas to the combustion zone and the gas flowing out from the side stream (reduction zone in the updraft gasifier. The goal of the model obtains the influences of amount of recirculation pyrolysis gas fraction to combustion zone on combustible gas and tar. The significant results of modification updraft are that the increases amount of recirculation of pyrolysis gas will increase the composition of H2 and reduce the composition of tar; then the composition of CO and CH4 is dependent on equivalence ratio. The results of the model for combustible gas composition are compared with previous study.
Thermodynamic modeling of lead distribution among matte, slag, and liquid copper
Degterov, Sergei A.; Pelton, Arthur D.
1999-12-01
Recently, a thermodynamic database was developed for the calculation of equilibria involved in the production of copper. The present study is concerned with the further development of the thermodynamic models and the database of model parameters for the matte, slag, and blister copper phases with a view to including Pb in the database and permitting calculations in the seven-component system Pb-Cu-Ca-Fe-Si-O-S. Thermodynamic and phase equilibrium data available in the literature are reviewed, critically assessed, and optimized with the modified quasi-chemical model. When used with the Gibbs energy minimization software and other databases of the FACT thermodynamic computing system, the database developed in the present study can be used for the calculation of matte-slag-copper-gas phase equilibria during copper smelting and converting. The distribution of lead among these phases can be computed. For example, the distribution of lead among matte, silica-saturated slag, and copper has been calculated at metal saturation, or under fixed partial pressure of SO2, and has been compared with the available experimental data. The Pb distributions among the equilibrium phases have been calculated under various conditions, which are difficult to study experimentally, such as at magnetite saturation or under various oxygen partial pressures and iron to silica ratios in the slag.
A THERMODYNAMIC MODEL TO PREDICT WAX FORMATION IN PETROLEUM FLUIDS
Coutinho J.A.P.; Pauly J.; Daridon J.L.
2001-01-01
Some years ago the authors proposed a model for the non-ideality of the solid phase, based on the Predictive Local Composition concept. This was first applied to the Wilson equation and latter extended to NRTL and UNIQUAC models. Predictive UNIQUAC proved to be extraordinarily successful in predicting the behaviour of both model and real hydrocarbon fluids at low temperatures. This work illustrates the ability of Predictive UNIQUAC in the description of the low temperature behaviour of petrol...
A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
Energy Technology Data Exchange (ETDEWEB)
Factorovich, Matías H.; Scherlis, Damián A. [Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires C1428EHA (Argentina); Molinero, Valeria [Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, Utah 84112-0850 (United States)
2014-02-14
In this article we introduce a simple grand canonical screening (GCS) approach to accurately compute vapor pressures from molecular dynamics or Monte Carlo simulations. This procedure entails a screening of chemical potentials using a conventional grand canonical scheme, and therefore it is straightforward to implement for any kind of interface. The scheme is validated against data obtained from Gibbs ensemble simulations for water and argon. Then, it is applied to obtain the vapor pressure of the coarse-grained mW water model, and it is shown that the computed value is in excellent accord with the one formally deduced using statistical thermodynamics arguments. Finally, this methodology is used to calculate the vapor pressure of a water nanodroplet of 94 molecules. Interestingly, the result is in perfect agreement with the one predicted by the Kelvin equation for a homogeneous droplet of that size.
A Canonical Ensemble Approach to the Fermion/Boson Random Point Processes and Its Applications
Tamura, H.; Ito, K. R.
2006-04-01
We introduce the boson and the fermion point processes from the elementary quantum mechanical point of view. That is, we consider quantum statistical mechanics of the canonical ensemble for a fixed number of particles which obey Bose-Einstein, Fermi-Dirac statistics, respectively, in a finite volume. Focusing on the distribution of positions of the particles, we have point processes of the fixed number of points in a bounded domain. By taking the thermodynamic limit such that the particle density converges to a finite value, the boson/fermion processes are obtained. This argument is a realization of the equivalence of ensembles, since resulting processes are considered to describe a grand canonical ensemble of points. Random point processes corresponding to para-particles of order two are discussed as an application of the formulation. Statistics of a system of composite particles at zero temperature are also considered as a model of determinantal random point processes.
Thermodynamic Model for the Ammonia-Water System
DEFF Research Database (Denmark)
Thomsen, Kaj; Rasmussen, Peter
2000-01-01
The ammonia-water system is described by the Extended UNIQUAC model, which is an electrolyte model, formed by combining the original UNIQUAC model, the Debye-Hückel law and the Soave-Redlich-Kwong equation of state. The model is limited to temperatures below the critical temperature of ammonia....... Vapor-liquid equilibria are described within the experimental accuracy. The accuracy of enthalpy calculations is better than ±100 J mol-1, and heat capacity calculations deviate less than ±1% from experimental data. The accurate description of the thermal properties is achieved by taking speciation...
Rhythmic canons and modular tiling
Caure, Hélianthe
2016-01-01
This thesis is a contribution to the study of modulo p tiling. Many mathematical and computational tools were used for the study of rhythmic tiling canons. Recent research has mainly focused in finding tiling without inner periodicity, being called Vuza canons. Those canons are a constructive basis for all rhythmic tiling canons, however, they are really difficult to obtain. Best current method is a brut force exploration that, despite a few recent enhancements, is exponential. Many technics ...
Canonical quantization of macroscopic electromagnetism
Philbin, T G
2010-01-01
Application of the standard canonical quantization rules of quantum field theory to macroscopic electromagnetism has encountered obstacles due to material dispersion and absorption. This has led to a phenomenological approach to macroscopic quantum electrodynamics where no canonical formulation is attempted. In this paper macroscopic electromagnetism is canonically quantized. The results apply to any linear, inhomogeneous, magnetoelectric medium with dielectric functions that obey the Kramers-Kronig relations. The prescriptions of the phenomenological approach are derived from the canonical theory.
Systematic assignment of thermodynamic constraints in metabolic network models
Kümmel, Anne; Panke, Sven; Heinemann, Matthias
2006-01-01
Background: The availability of genome sequences for many organisms enabled the reconstruction of several genome-scale metabolic network models. Currently, significant efforts are put into the automated reconstruction of such models. For this, several computational tools have been developed that par
Thermodynamic Models from Fluctuation Solution Theory Analysis of Molecular Simulations
DEFF Research Database (Denmark)
Christensen, Steen; Peters, Günther H.j.; Hansen, Flemming Yssing;
2007-01-01
Fluctuation solution theory (FST) is employed to analyze results of molecular dynamics (MD) simulations of liquid mixtures. The objective is to generate parameters for macroscopic GE-models, here the modified Margules model. We present a strategy for choosing the number of parameters included...
Dibaryons as canonically quantized biskyrmions
Krupovnickas, T; Riska, D O
2000-01-01
The characteristic feature of the ground state configuration of the Skyrme model description of nuclei is the absence of recognizable individual nucleons. The ground state of the skyrmion with baryon number 2 is axially symmetric, and is well approximated by a simple rational map, which represents a direct generalization of Skyrme's hedgehog ansatz for the nucleon. If the Lagrangian density is canonically quantized this configuration may support excitations that lie close and possible below the threshold for pion decay, and therefore describe dibaryons. The quantum corrections stabilize these solutions, the mass density of which have the correct exponential fall off at large distances.
Canonical quantization of macroscopic electromagnetism
Philbin, Thomas Gerard
2010-01-01
Application of the standard canonical quantization rules of quantum field theory to macroscopic electromagnetism has encountered obstacles due to material dispersion and absorption. This has led to a phenomenological approach to macroscopic quantum electrodynamics where no canonical formulation is attempted. In this paper macroscopic electromagnetism is canonically quantized. The results apply to any linear, inhomogeneous, magnetodielectric medium with dielectric functions that obey the Krame...
Practical development and thermodynamic modeling of a complete TPV generator
West, Edward M.
1997-03-01
Research on thermophotovoltaic (TPV) generator technology at Western Washington University has been focused on complete systems engineering and development. Descriptions and results of computer models and hardware evaluations are presented, and conclusions about TPV systems are made where appropriate. Specific areas of discussion include; heat exchange from combustion gases to the emitter surface, modeling and evaluation of radiation cavity performance and photovoltaic cell cooling system development. All areas of investigation involve both the construction and testing of prototype hardware and the development of engineering models to predict system performance using actual system parameters.
Reščič, J.; Kalyuzhnyi, Y. V.; Cummings, P. T.
2016-10-01
The approach developed earlier to describe the dimerizing shielded attractive shell (SAS) primitive model of chemical association due to Cummings and Stell is generalized and extended to include a description of a polymerizing SAS model. Our extension is based on the combination of the resummed thermodynamic perturbation theory for central force (RTPT-CF) associating potential and self consistent scheme, which takes into account the changes in the system free volume due to association. Theoretical results for thermodynamical properties of the model at different bonding length, density and temperature are compared against newly generated computer simulation results. The theory gives very accurate predictions for the model with bonding length L * from the range 0 < L * < 0.6 at all values of the density and temperature studied, including the limit of infinitely large temperature.
Cheng, Hong-Bang; Kumar, Mathava; Lin, Jih-Gaw
2007-01-01
Nernst equation has been directly used to formulate the oxidation reduction potential (ORP) of reversible thermodynamic conditions but applied to irreversible conditions after several assumptions and/or modifications. However, the assumptions are sometimes inappropriate in the quantification of ORP in nonequilibrium system. We propose a linear nonequilibrium thermodynamic model, called microbial related reduction and oxidation reaction (MIRROR Model No. 1) for the interpretation of ORP in biological process. The ORP was related to the affinities of catabolism and anabolism. The energy expenditure of catabolism and anabolism was directly proportional to overpotential (η), straight coefficient of electrode (LEE), and degree of coupling between catabolism and ORP electrode, respectively. Finally, the limitations of MIRROR Model No. 1 were discussed for expanding the applicability of the model. PMID:17496027
Reščič, J; Kalyuzhnyi, Y V; Cummings, P T
2016-10-19
The approach developed earlier to describe the dimerizing shielded attractive shell (SAS) primitive model of chemical association due to Cummings and Stell is generalized and extended to include a description of a polymerizing SAS model. Our extension is based on the combination of the resummed thermodynamic perturbation theory for central force (RTPT-CF) associating potential and self consistent scheme, which takes into account the changes in the system free volume due to association. Theoretical results for thermodynamical properties of the model at different bonding length, density and temperature are compared against newly generated computer simulation results. The theory gives very accurate predictions for the model with bonding length L (*) from the range 0 < L (*) < 0.6 at all values of the density and temperature studied, including the limit of infinitely large temperature. PMID:27545613
Thermodynamics of the BMN matrix model at strong coupling
Costa, Miguel S.; Greenspan, Lauren; Penedones, João; Santos, Jorge E.
2015-03-01
We construct the black hole geometry dual to the deconfined phase of the BMN matrix model at strong 't Hooft coupling. We approach this solution from the limit of large temperature where it is approximately that of the non-extremal D0-brane geometry with a spherical S 8 horizon. This geometry preserves the SO(9) symmetry of the matrix model trivial vacuum. As the temperature decreases the horizon becomes deformed and breaks the SO(9) to the SO(6) × SO(3) symmetry of the matrix model. When the black hole free energy crosses zero the system undergoes a phase transition to the confined phase described by a Lin-Maldacena geometry. We determine this critical temperature, whose computation is also within reach of Monte Carlo simulations of the matrix model.
Thermodynamics of the BMN matrix model at strong coupling
Costa, Miguel S; Penedones, Joao; Santos, Jorge
2014-01-01
We construct the black hole geometry dual to the deconfined phase of the BMN matrix model at strong 't Hooft coupling. We approach this solution from the limit of large temperature where it is approximately that of the non-extremal D0-brane geometry with a spherical $S^8$ horizon. This geometry preserves the $SO(9)$ symmetry of the matrix model trivial vacuum. As the temperature decreases the horizon becomes deformed and breaks the $SO(9)$ to the $SO(6)\\times SO(3)$ symmetry of the matrix model. When the black hole free energy crosses zero the system undergoes a phase transition to the confined phase described by a Lin-Maldacena geometry. We determine this critical temperature, whose computation is also within reach of Monte Carlo simulations of the matrix model.
Statistical modelling of collocation uncertainty in atmospheric thermodynamic profiles
Directory of Open Access Journals (Sweden)
A. Fassò
2013-08-01
Full Text Available The uncertainty of important atmospheric parameters is a key factor for assessing the uncertainty of global change estimates given by numerical prediction models. One of the critical points of the uncertainty budget is related to the collocation mismatch in space and time among different observations. This is particularly important for vertical atmospheric profiles obtained by radiosondes or LIDAR. In this paper we consider a statistical modelling approach to understand at which extent collocation uncertainty is related to environmental factors, height and distance between the trajectories. To do this we introduce a new statistical approach, based on the heteroskedastic functional regression (HFR model which extends the standard functional regression approach and allows us a natural definition of uncertainty profiles. Moreover, using this modelling approach, a five-folded uncertainty decomposition is proposed. Eventually, the HFR approach is illustrated by the collocation uncertainty analysis of relative humidity from two stations involved in GCOS reference upper-air network (GRUAN.
A Model for the Thermodynamics of Globular Proteins
Hansen, Alex; Jensen, Mogens H.; Sneppen, Kim; Zocchi, Giovanni
1999-01-01
Comments: 6 pages RevTeX, 6 Postscript figures. We review a statistical mechanics treatment of the stability of globular proteins based on a simple model Hamiltonian taking into account protein self interactions and protein-water interactions. The model contains both hot and cold folding transitions. In addition it predicts a critical point at a given temperature and chemical potential of the surrounding water. The universality class of this critical point is new.
Thermodynamic Modeling of Sulfide Capacity of Na2O-Containing Oxide Melts
Moosavi-Khoonsari, Elmira; Jung, In-Ho
2016-10-01
Thermodynamic modeling of the sulfide dissolution in the Na2O-FetO-CaO-MgO-MnO-Al2O3-SiO2 multicomponent slags was performed to investigate the desulfurization of hot metal using Na2O-containing fluxes. The dissolution behavior of sulfur in the melts was modeled using the modified quasi-chemical model in the quadruplet approximation. This model can take into account the short-range ordering and the reciprocal exchange reaction of cations and anions in oxy-sulfide slags. Experimental sulfide capacity data were well predicted from the model with only three model parameters.
The regular conducting fluid model for relativistic thermodynamics
Carter, Brandon
2012-01-01
The "regular" model presented here can be considered to be the most natural solution to the problem of constructing the simplest possible relativistic analogue of the category of classical Fourier--Euler thermally conducting fluid models as characterised by a pair of equations of state for just two dependent variables (an equilibrium density and a conducting scalar). The historically established but causally unsatisfactory solution to this problem due to Eckart is shown to be based on an ansatz that is interpretable as postulating a most unnatural relation between the (particle and entropy) velocities and their associated momenta, which accounts for the well known bad behaviour of that model which has recently been shown to have very pathological mixed-elliptic-hyperbolic comportments. The newer (and more elegant) solution of Landau and Lifshitz has a more mathematically respectable parabolic-hyperbolic comportment, but is still compatible with a well posed initial value problem only in such a restricted limi...
Thermodynamic modeling of Cu–Ni–Y system coupled with key experiments
Energy Technology Data Exchange (ETDEWEB)
Mezbahul-Islam, Mohammad [Department of Mechanical Engineering, Concordia University, 1455 de Maisonneuve Blvd West, Montreal, Quebec, Montreal H3G 1M8 (Canada); Medraj, Mamoun, E-mail: mmedraj@encs.concordia.ca [Department of Mechanical Engineering, Concordia University, 1455 de Maisonneuve Blvd West, Montreal, Quebec, Montreal H3G 1M8 (Canada); Department of Mechanical and Materials Engineering, Masdar Institute of Science and Technology, Masdar City, Abu Dhabi (United Arab Emirates)
2015-03-01
A complete thermodynamic description of the Cu–Ni–Y ternary system has been obtained using the CALPHAD (CALculation of PHAse Diagram) approach. Ternary solubility of the third element in the binary compounds in the Cu–Ni–Y system is described using sublattice model within the compound energy formalism (CEF) to take into account the recently reported experimental solubility ranges. The modified quasi-chemical model (MQM) has been used to describe the liquid phase in order to account for the presence of short range ordering properly. To study the melting behavior of the Cu–Ni–Y alloys and to verify the consistency of the thermodynamic model with experimental results, 10 key samples were prepared and the phase transformation temperatures were measured using differential scanning calorimeter (DSC). The microstructural characterization and crystallographic analysis of the alloys were carried out using scanning electron microscopy (SEM) coupled with WDS analysis and X-ray diffraction (XRD). Several vertical sections, liquidus projection and isothermal section at 973 K have been calculated and found to be in good agreement with the current experimental data as well as with the literature. - Highlights: • Thermodynamic modeling of the Cu–Ni–Y system has been performed. • Ternary solubilities of the binary compounds have been reproduced. • Modified quasi-chemical model is used to model the liquid phase. • DSC experiments are performed on selected key alloys. • The calculations are consistent with the experimental results.
Existence of thermodynamics for the generalized random energy model
Energy Technology Data Exchange (ETDEWEB)
Capocaccia, D.; Cassandro, M.; Picco, P.
1987-02-01
Derrida's generalized random energy model is considered. Almost sure and L/sup p/ convergence of the free energy at any inverse temperature ..beta.. are proven for an arbitrary number n of hierarchical levels. The explicit form of the free energy is given in the most general case and the limit n ..-->.. infinity is discussed.
Thermodynamic model for bouncing charged particles inside a capacitor
Rezaeizadeh, Amin; Mameghani, Pooya
2013-08-01
We introduce an equation of state for a conducting particle inside a charged parallel-plate capacitor and show that it is similar to the equation of state for an ideal gas undergoing an adiabatic process. We describe a simple experiment that shows reasonable agreement with the theoretical model.
A thermodynamic model to predict wax formation in petroleum fluids
Energy Technology Data Exchange (ETDEWEB)
Coutinho, J.A.P. [Universidade de Aveiro (Portugal). Dept. de Quimica. Centro de Investigacao em Quimica]. E-mail: jcoutinho@dq.ua.pt; Pauly, J.; Daridon, J.L. [Universite de Pau et des Pays de l' Adour, Pau (France). Lab. des Fluides Complexes
2001-12-01
Some years ago the authors proposed a model for the non-ideality of the solid phase, based on the Predictive Local Composition concept. This was first applied to the Wilson equation and latter extended to NRTL and UNIQUAC models. Predictive UNIQUAC proved to be extraordinarily successful in predicting the behaviour of both model and real hydrocarbon fluids at low temperatures. This work illustrates the ability of Predictive UNIQUAC in the description of the low temperature behaviour of petroleum fluids. It will be shown that using Predictive UNIQUAC in the description of the solid phase non-ideality a complete prediction of the low temperature behaviour of synthetic paraffin solutions, fuels and crude oils is achieved. The composition of both liquid and solid phases, the amount of crystals formed and the cloud points are predicted within the accuracy of the experimental data. The extension of Predictive UNIQUAC to high pressures, by coupling it with an EOS/G{sup E} model based on the SRK EOS used with the LCVM mixing rule, is proposed and predictions of phase envelopes for live oils are compared with experimental data. (author)
A THERMODYNAMIC MODEL TO PREDICT WAX FORMATION IN PETROLEUM FLUIDS
Directory of Open Access Journals (Sweden)
J.A.P. Coutinho
2001-12-01
Full Text Available Some years ago the authors proposed a model for the non-ideality of the solid phase, based on the Predictive Local Composition concept. This was first applied to the Wilson equation and latter extended to NRTL and UNIQUAC models. Predictive UNIQUAC proved to be extraordinarily successful in predicting the behaviour of both model and real hydrocarbon fluids at low temperatures. This work illustrates the ability of Predictive UNIQUAC in the description of the low temperature behaviour of petroleum fluids. It will be shown that using Predictive UNIQUAC in the description of the solid phase non-ideality a complete prediction of the low temperature behaviour of synthetic paraffin solutions, fuels and crude oils is achieved. The composition of both liquid and solid phases, the amount of crystals formed and the cloud points are predicted within the accuracy of the experimental data. The extension of Predictive UNIQUAC to high pressures, by coupling it with an EOS/G E model based on the SRK EOS used with the LCVM mixing rule, is proposed and predictions of phase envelopes for live oils are compared with experimental data.
Thermodynamics of a Simple Three-Dimensional DNA Hairpin Model
Kremer, Kellan; Boggess, Erin; Mask, Walker; Saucedo, Tony; Hansen, JJ; Appelgate, Ian; Jurgensen, Taylor; Santos, Aaron
2016-01-01
We characterize the equation of state for a simple three-dimensional DNA hairpin model using a Metropolis Monte Carlo algorithm. This algorithm was run at constant temperature and fixed separation between the terminal ends of the strand. From the equation of state, we compute the compressibility, thermal expansion coefficient, and specific heat along with adiabatic path.
Xia, Ke; Shen, Guang-Bin; Zhu, Xiao-Qing
2015-06-14
32 F420 coenzyme models with alkylation of the three different N atoms (N1, N3 and N10) in the core structure (XFH(-)) were designed and synthesized and the thermodynamic driving forces (defined in terms of the molar enthalpy changes or the standard redox potentials in this work) of the 32 XFH(-) releasing hydride ions, hydrogen atoms and electrons, the thermodynamic driving forces of the 32 XFH˙ releasing protons and hydrogen atoms and the thermodynamic driving forces of XF(-)˙ releasing electrons in acetonitrile were determined using titration calorimetry and electrochemical methods. The effects of the methyl group at N1, N3 and N10 and a negative charge on N1 and N10 atoms on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were examined; the results show that seating arrangements of the methyl group and the negative charge have remarkably different effects on the thermodynamic properties of the F420 coenzyme models and their related reaction intermediates. The effects of the substituents at C7 and C8 on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were also examined; the results show that the substituents at C7 and C8 have good Hammett linear free energy relationships with the six thermodynamic parameters. Meanwhile, a reasonable determination of possible reactions between members of the F420 family and NADH family in vivo was given according to a thermodynamic analysis platform constructed using the elementary step thermodynamic parameter of F420 coenzyme model 2FH(-) and NADH model MNAH releasing hydride ions in acetonitrile. The information disclosed in this work can not only fill a gap in the chemical thermodynamics of F420 coenzyme models as a class of very important organic sources of electrons, hydride ions, hydrogen atoms and protons, but also strongly promote the fast development of the chemistry and applications of F420 coenzyme.
Finite size effects on the phase diagram of the thermodynamical cluster model
Mallik, S; Chaudhuri, G
2016-01-01
The thermodynamical cluster model is known to present a first-order liquid-gas phase transition in the idealized case of an uncharged, infinitely extended medium. However, in most practical applications of this model, the system is finite and charged. In this paper we study how the phase diagram is modified by finite size and Coulomb effects. We show that the thermodynamic anomalies which are associated to the finite system counterpart of first order phase transitions, are correctly reproduced by this effective model. However, approximations in the calculation of the grandcanonical partition sum prevent obtaining the exact mapping between statistical ensembles which should be associated to finite systems. The ensemble inequivalence associated to the transition persists in the presence of Coulomb, but the phase diagram is deeply modified with respect to the simple liquid-gas phase transition characteristic of the neutral system.
International Nuclear Information System (INIS)
The numerical results of modeling of shock wave loading of mixtures with the SiO2 component are presented. The TEC (thermodynamic equilibrium component) model is employed to describe the behavior of solid and porous multicomponent mixtures and alloys under shock wave loading. State equations of a Mie–Grüneisen type are used to describe the behavior of condensed phases, taking into account the temperature dependence of the Grüneisen coefficient, gas in pores is one of the components of the environment. The model is based on the assumption that all components of the mixture under shock-wave loading are in thermodynamic equilibrium. The calculation results are compared with the experimental data derived by various authors. The behavior of the mixture containing components with a phase transition under high dynamic loads is described
Ignition models and simulation of solid propellant of thermodynamic undersea vehicle
Institute of Scientific and Technical Information of China (English)
ZHANG Jin-jun; QIAN Zhi-bo; YANG Jie; YAN Ping
2007-01-01
The starting characteristics of thermodynamic undersea vehicle systems are determined by the geometry, size and combustion area of solid propellants, which directly effect liquid propellant pipeline design. It is necessary to establish accurate burning models for solid propellants. Based on combustion models using powder tings and two different solid ignition grains, namely star-shaped ignition grains and stuffed ignition grains, a mathematic model of the ignition process of the propulsion system was built.With the help of Matlah, a series of calculations were made to determine the effects of different grains on ignition characteristics. The results show that stuffed ignition grain is best suited to be the ignition grain of a thermodynamic undersea vehicle system.
Thermodynamics and phase structure of the Polyakov-Quark-Meson model
Energy Technology Data Exchange (ETDEWEB)
Braun, Jens [Institut fuer Kernphysik (Theoriezentrum), Technische Universitaet Darmstadt (Germany); ExtreMe Matter Institute EMMI, GSI (Germany); Fraga, Eduardo S. [Instituto de Fisica, Universidade Federal do Rio de Janeiro (Brazil); Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt (Germany); Haas, Lisa M.; Pawlowski, Jan M. [Institut fuer Theoretische Physik, Universitaet Heidelberg (Germany); ExtreMe Matter Institute EMMI, GSI (Germany); Herbst, Tina K.; Stiele, Rainer [Institut fuer Theoretische Physik, Universitaet Heidelberg (Germany); Mintz, Bruno W.; Ramos, Rudnei O. [Departamento de Fisica Teorica, Universidade do Estado do Rio de Janeiro (Brazil); Mitter, Mario [Institut fuer Theoretische Physik, Universitaet Heidelberg (Germany); Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt (Germany); Schaefer, Bernd-Jochen [Institut fuer Theoretische Physik, Justus-Liebig-Universitaet Giessen (Germany); Institut fuer Physik, Karl-Franzens-Universitaet Graz (Austria); Schaffner-Bielich, Juergen [Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt (Germany)
2014-07-01
Polyakov-loop extended chiral effective models are important tools to describe the phase structure and thermodynamics of strongly interacting matter. We show that taking into account the backreaction of quarks onto the gauge sector is crucial in such models to achieve results for the order parameters and thermodynamics that are in line with lattice calculations. Achieving a good description of lattice data at zero density, we test the reliability of those models in systems containing other control parameters besides the temperature by confronting its results with lattice data at nonzero isospin. Furthermore, we investigate the phase structure of the three-dimensional T-μ{sub isospin}-μ{sub quark} phase diagram and calculate the surface tension of the first order phase transition at small temperatures and large quark densities.
Gesing, Adam J.; Das, Subodh K.
2016-06-01
With United States Department of Energy Advanced Research Project Agency funding, experimental proof-of-concept was demonstrated for RE-12TM electrorefining process of extraction of desired amount of Mg from recycled scrap secondary Al molten alloys. The key enabling technology for this process was the selection of the suitable electrolyte composition and operating temperature. The selection was made using the FactSage thermodynamic modeling software and the light metal, molten salt, and oxide thermodynamic databases. Modeling allowed prediction of the chemical equilibria, impurity contents in both anode and cathode products, and in the electrolyte. FactSage also provided data on the physical properties of the electrolyte and the molten metal phases including electrical conductivity and density of the molten phases. Further modeling permitted selection of electrode and cell construction materials chemically compatible with the combination of molten metals and the electrolyte.
Energy Technology Data Exchange (ETDEWEB)
Krupka, Kenneth M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Cantrell, Kirk J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); McGrail, B. Peter [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2010-09-01
Permanent storage of anthropogenic CO2 in deep geologic formations is being considered as a means to reduce the concentration of atmospheric CO2 and thus its contribution to global climate change. To ensure safe and effective geologic sequestration, numerous studies have been completed of the extent to which the CO2 migrates within geologic formations and what physical and geochemical changes occur in these formations when CO2 is injected. Sophisticated, computerized reservoir simulations are used as part of field site and laboratory CO2 sequestration studies. These simulations use coupled multiphase flow-reactive chemical transport models and/or standalone (i.e., no coupled fluid transport) geochemical models to calculate gas solubility, aqueous complexation, reduction/oxidation (redox), and/or mineral solubility reactions related to CO2 injection and sequestration. Thermodynamic data are critical inputs to modeling geochemical processes. The adequacy of thermodynamic data for carbonate compounds has been identified as an important data requirement for the successful application of these geochemical reaction models to CO2 sequestration. A review of thermodynamic data for CO2 gas and carbonate aqueous species and minerals present in published data compilations and databases used in geochemical reaction models was therefore completed. Published studies that describe mineralogical analyses from CO2 sequestration field and natural analogue sites and laboratory studies were also reviewed to identify specific carbonate minerals that are important to CO2 sequestration reactions and therefore require thermodynamic data. The results of the literature review indicated that an extensive thermodynamic database exists for CO2 and CH4 gases, carbonate aqueous species, and carbonate minerals. Values of ΔfG298° and/or log Kr,298° are available for essentially all of these compounds. However, log Kr,T° or heat capacity values at temperatures above 298 K exist for less than
Molecular Thermodynamic Modeling of Fluctuation Solution Theory Properties
DEFF Research Database (Denmark)
O’Connell, John P.; Abildskov, Jens
2013-01-01
Fluctuation Solution Theory provides relationships between integrals of the molecular pair total and direct correlation functions and the pressure derivative of solution density, partial molar volumes, and composition derivatives of activity coefficients. For dense fluids, the integrals follow...... a relatively simple corresponding-states behavior even for complex systems, show welldefined relationships for infinite dilution properties in complex and near-critical systems, allow estimation of mixed-solvent solubilities of gases and pharmaceuticals, and can be expressed by simple perturbation models...
Thermodynamic interpretation of the generalized gravity models with geometry-matter coupling
Harko, Tiberiu
2014-08-01
Modified gravity theories with geometry-matter coupling, in which the action is an arbitrary function of the Ricci scalar and the matter Lagrangian [f(R,Lm) gravity], and of the Ricci scalar and of the trace of the matter energy-momentum tensor [f(R,T) gravity], respectively, have the intriguing property that the divergence of the matter energy-momentum tensor is nonzero. In the present paper, by using the formalism of open thermodynamic systems, we interpret the generalized conservation equations in these gravitational theories from a thermodynamic point of view as describing irreversible matter creation processes, which could be validated by fundamental particle physics. Thus particle creation corresponds to an irreversible energy flow from the gravitational field to the created matter constituents, with the second law of thermodynamics requiring that space-time transforms into matter. The equivalent particle number creation rates, the creation pressure and the entropy production rates are obtained for both f(R,Lm) and f(R,T) gravity theories. The temperature evolution laws of the newly created particles are also obtained. In the case of the f(R,T) gravity theory the open irreversible thermodynamic interpretation of a simple cosmological model is presented in detail. It is also shown that due to the geometry-matter coupling, during the cosmological evolution a large amount of comoving entropy could be produced.
Kolesnichenko, A. V.
2004-03-01
A thermodynamic approach to the construction of a phenomenological macroscopic model of developed turbulence in a compressible fluid is considered with regard for the formation of space-time dissipative structures. A set of random variables were introduced into the model as internal parameters of the turbulent-chaos subsystem. This allowed us to obtain, by methods of nonequilibrium thermodynamics, the kinetic Fokker-Planck equation in the configuration space. This equation serves to determine the temporary evolution of the conditional probability distribution function of structural parameters pertaining to the cascade process of fragmentation of large-scale eddies and temperature inhomogeneities and to analyze Markovian stochastic processes of transition from one nonequilibrium stationary turbulent-motion state to another as a result of successive loss of stability caused by a change in the governing parameters. An alternative method for investigating the mechanisms of such transitions, based on the stochastic Langevin-type equation intimately related to the derived kinetic equation, is also considered. Some postulates and physical and mathematical assumptions used in the thermodynamic model of structurized turbulence are discussed in detail. In particular, we considered, using the deterministic transport equation for conditional means, the cardinal problem of the developed approach-the possibility of the existence of asymptotically stable stationary states of the turbulent-chaos subsystem. Also proposed is the nonequilibrium thermodynamic potential for internal coordinates, which extends the well-known Boltzmann-Planck relationship for equilibrium states to the nonequilibrium stationary states of the representing ensemble. This potential is shown to be the Lyapunov function for such states. The relation is also explored between the internal intermittence in the inertial interval of scales and the fluctuations of the energy of dissipation. This study is aimed at
Thermodynamic Model for Uranium Release from Hanford Site Tank Residual Waste
International Nuclear Information System (INIS)
A thermodynamic model of U phase solubility and paragenesis was developed for Hanford tank residual waste that will remain after tank closure. The model was developed using a combination of waste composition data, waste leach test data, and thermodynamic modeling of the leach test data. The testing and analyses were conducted using actual Hanford tank residual waste. Positive identification of the U phases by X-ray diffraction (XRD) was generally not possible because solids in the waste were amorphous, or below the detection limit of XRD for both as-received residual waste and leached residual waste. Three leachant solutions were used in the studies, dionized water, CaCO3 saturated solution, and Ca(OH)2 saturated solution. Thermodynamic modeling verified that equilibrium between U phases in the initial residual waste samples and the leachants was attained in less than a month. The paragenetic sequence of secondary phases that occur as waste leaching progresses for two closure scenarios was identified. These results have significant implications for tank closure design.
Institute of Scientific and Technical Information of China (English)
无
2003-01-01
By introducing a parameter of difference in ferrite formation temperature between binary Fe-C and multicomponent system, and referring to the thermodynamic model for Fe-C binary system, a simplified thermodynamic model for pro-eutectoid ferrite formation in Fe-ΣXi-C multicomponent structural steels (Xi=Mn, Si, Mo, Cr, Ni or Ti, etc) was suggested. The comparison of the calculated Ae3 temperatures with the measured data of steels 42 shows that the relative standard deviation and root-mean-square (RMS) error between them are only 0.71 % and 8.92 K, respectively. However, the deviations between the same measured data and the values calculated from the superelement model are as high as 1.86 % and 23.83 K, respectively. It can be concluded that the simplified thermodynamic model for pro-eutectoid ferrite formation in multicomponent structural steels is acceptable and the calculated Ae3 temperatures are in good agreement with the experimental data.
Study of Thermodynamic Properties of Nonstoichiometric Phase with Compound Energy Model
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
Using compound energy model (CEM), the thermodynamic properties of and were evaluated.The evaluation was based on the optimization of ZrO2-CeO2 and ZrO2-CeO1.5 systems, as well as the miscibility gap inCeO1.5-CeO2 system. Except the cubic fluorite structure phase assessed with compound energy model, all the other solutionphases were assessed with subsitutional solution model. The model parameters were evaluated through fitting the selectedexperimental data by means of thermodynamic optimization. A set of parameters with thermodynamics self-consistency wasobtained and satisfactorily described the complex relation between y in and the partial pressure of oxygen atdifferent temperatures, also the interdependence among miscellaneous factors such as temperature, oxygen partial pressure,seem to be reasonable when put into the explanation of pressureless sintering of CeO2-stabilized ZrO2 powder compacts at acontrolled oxygen partial pressure.
A Thermodynamic Approach to Predict Formation Enthalpies of Ternary Systems Based on Miedema's Model
Mousavi, Mahbubeh Sadat; Abbasi, Roozbeh; Kashani-Bozorg, Seyed Farshid
2016-07-01
A novel modification to the thermodynamic semi-empirical Miedema's model has been made in order to provide more precise estimations of formation enthalpy in ternary alloys. The original Miedema's model was modified for ternary systems based on surface concentration function revisions. The results predicted by the present model were found to be in excellent agreement with the available experimental data of over 150 ternary intermetallic compounds. The novel proposed model is capable of predicting formation enthalpies of ternary intermetallics with small discrepancies of ≤20 kJ/mol as well as providing reliable enthalpy variations.
Collisional radiative model for heavy atoms in hot non-local-thermodynamical-equilibrium plasmas
Bar-Shalom, A.; Oreg, J.; Klapisch, M.
1997-07-01
A collisional radiative model for calculating non-local-thermodynamical-equilibrium (non-LTE) spectra of heavy atoms in hot plasmas has been developed, taking into account the numerous excited and autoionizing states. This model uses superconfigurations as effective levels with an iterative procedure which converges to the detailed configuration spectrum. The non-LTE opacities and emissivities may serve as a reliable benchmark for simpler on-line models in hydrodynamic code simulations. The model is tested against detailed configuration calculations of selenium and is applied to non-LTE optically thin plasma of lutetium.
A new model for thermodynamic analysis on wetting behavior of superhydrophobic surfaces
Energy Technology Data Exchange (ETDEWEB)
Zhang Hongyun [Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education and Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105 (China); Li Wen, E-mail: liwen@xtu.edu.cn [Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education and Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105 (China); Fang Guoping [Department of mechanical Engineering, University of Alberta, Edmonton, AB, T6G 2G8 (Canada)
2012-01-15
Superhydrophobic surfaces have shown inspiring applications in microfluidics, and self-cleaning coatings owing to water-repellent and low-friction properties. However, thermodynamic mechanism responsible for contact angle hysteresis (CAH) and free energy barrier (FEB) have not been understood completely yet. In this work, we propose an intuitional 3-dimension (3D) droplet model along with a reasonable thermodynamic approach to gain a thorough insight into the physical nature of CAH. Based on this model, the relationships between radius of three-phase contact line, change in surface free energy (CFE), average or local FEB and contact angle (CA) are established. Moreover, a thorough theoretical consideration is given to explain the experimental phenomena related to the superhydrophobic behavior. The present study can therefore provide some guidances for the practical fabrications of the superhydrophobic surfaces.
Es-haghi, Siamak Shams
2012-01-01
In this paper, diffusion in polymer solutions undergoing evaporation of solvent is modeled as a coupled heat and mass transfer problem with moving boundary condition within the framework of nonequilibrium thermodynamics. The proposed governing equations derived from the fundamental equation of classical thermodynamics using the local equilibrium hypothesis display more complex connection between heat and non-convective mass fluxes than what has been presented in the previous research works. Numerical computations, performed using an explicit finite difference scheme, indicate that the model is able to capture the effect of thermal diffusion in polymer solutions. This effect manifests itself as an increase in local concentration of solvent near warm substrates during solution casting process.
M3FT-15OR0202212: SUBMIT SUMMARY REPORT ON THERMODYNAMIC EXPERIMENT AND MODELING
Energy Technology Data Exchange (ETDEWEB)
McMurray, Jake W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Brese, Robert G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Silva, Chinthaka M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Besmann, Theodore M. [Univ. of South Carolina, Columbia, SC (United States)
2015-09-01
Modeling the behavior of nuclear fuel with a physics-based approach uses thermodynamics for key inputs such as chemical potentials and thermal properties for phase transformation, microstructure evolution, and continuum transport simulations. Many of the lanthanide (Ln) elements and Y are high-yield fission products. The U-Y-O and U-Ln-O ternaries are therefore key subsystems of multi-component high-burnup fuel. These elements dissolve in the dominant urania fluorite phase affecting many of its properties. This work reports on an effort to assess the thermodynamics of the U-Pr-O and U-Y-O systems using the CALPHAD (CALculation of PHase Diagrams) method. The models developed within this framework are capable of being combined and extended to include additional actinides and fission products allowing calculation of the phase equilibria, thermochemical and material properties of multicomponent fuel with burnup.
A Combined Thermodynamic and Kinetic Model for Barite Prediction at Oil Reservoir Conditions
DEFF Research Database (Denmark)
Zhen Wu, Bi Yun
with the experimental values reported in this study and in the literature shows that these values agree within 20% at 0 kinetics via experiments performed in batch reactors in NaCl concentration ranging from 0 to 1.5 mol kg-1...... of this research was to develop a model, based on thermodynamics and kinetics, for predicting barite precipitation rates in saline waters at the pressures and temperatures of oil bearing reservoirs, using the geochemical modelling code PHREEQC. This task is complicated by the conditions where traditional methods...... to 90 C at 1 bar of pressure. Resulting thermodynamic and kinetic parameters were combined and coupled with PHREEQC to predict precipitation scaling rates in three oil production wells, where barite has been observed. Average linear growth rates of 3, 2.5 and 2 mm of barite per year were estimated...
Bohr's Semiclassical Model of the Black Hole Thermodynamics
Directory of Open Access Journals (Sweden)
Panković, V.
2008-06-01
Full Text Available We propose a simple procedure for evaluating the main attributes of a Schwarzschild's black hole: Bekenstein-Hawking entropy, Hawking temperature and Bekenstein's quantization of the surface area. We make use of the condition that the circumference of a great circle on the black hole horizon contains finite and whole number of the corresponding reduced Compton's wavelength. It is essentially analogous to Bohr's quantization postulate in Bohr's atomic model interpreted by de Broglie's relation. It implies the standard meaning of the black hole entropy corresponding to surface of the quantum variation of the great circles on the black hole horizon surface area. We present black hole radiation in the form conceptually analogous to Bohr's postulate on the photon emission by discrete quantum jump of the electron within the Old quantum theory. This enables us, in accordance with Heisenberg's uncertainty relation and Bohr's correspondence principle, to make a rough estimate of the time interval for black hole evaporation, which turns out very close to time interval predicted by the standard Hawking's theory. Our calculations confirm Bekenstein's semiclassical result for the energy quantization, in variance with Frasca's (2005 calculations. Finally we speculate about the possible source-energy distribution within the black hole horizon.
Functional linear regression via canonical analysis
He, Guozhong; Wang, Jane-Ling; Yang, Wenjing; 10.3150/09-BEJ228
2011-01-01
We study regression models for the situation where both dependent and independent variables are square-integrable stochastic processes. Questions concerning the definition and existence of the corresponding functional linear regression models and some basic properties are explored for this situation. We derive a representation of the regression parameter function in terms of the canonical components of the processes involved. This representation establishes a connection between functional regression and functional canonical analysis and suggests alternative approaches for the implementation of functional linear regression analysis. A specific procedure for the estimation of the regression parameter function using canonical expansions is proposed and compared with an established functional principal component regression approach. As an example of an application, we present an analysis of mortality data for cohorts of medflies, obtained in experimental studies of aging and longevity.
Energy Technology Data Exchange (ETDEWEB)
Morrison, J.L.
1992-12-01
The objective of this research is to develop a simple, yet accurate, lumped parameter mathematical model for an explosively driven magnetohydrodynamic generator that can predict the pulse power variables of voltage and current from startup through regenerative operation. The inputs to the model will be the plasma properties entering the generator as predicted by the explosive shock model of Reference [1]. The strategy used was to simplify electromagnetic and thermodynamic three dimensional effects into a zero dimensional model. The model will provide a convenient tool for researchers to optimize designs to be used in pulse power applications. The model is validated using experimental data of Reference [1]. An overview of the operation of the explosively driven generator is first presented. Then a simplified electrical circuit model that describes basic performance of the device is developed. Then a lumped parameter model that incorporates the coupled electromagnetic and thermodynamic effects that govern generator performance is described and developed. The model is based on fundamental physical principles and parameters that were either obtained directly from design data or estimated from experimental data. The model was used to obtain parameter sensitivities and predict beyond the limits observed in the experiments to the levels desired by the potential Department of Defense sponsors. The model identifies process limitations that provide direction for future research.
Application of the Thomas-Fermi statistical model to the thermodynamics of high density matter
International Nuclear Information System (INIS)
The Thomas-Fermi statistical model, from the N-body point of view is used in order to have systematic corrections to the T-Fermis equation. Approximate calculus methods are found from analytic study of the T-Fermis equation for non zero temperature. T-Fermis equation is solved with the code GOLEM written in FORTRAN V (UNIVAC). It also provides the thermodynamical quantities and a new method to calculate several isothermal tables. (Author) 24 refs
Menard, Y.
2008-01-01
The present dissertation describes experimental and theoretical investigations undertaken for the mathematical modelling of municipal solid waste (MSW) incineration in a grate furnace and the thermodynamic study of the speciation of heavy metals (HM), originally contained into MSW, during combustion. Thermogravimetric and gaseous analysis (mass spectrometry and gas chromatography) experiments were performed on MSW samples to get pyrolysis kinetics and to quantify the gaseous species that evol...
Energy Technology Data Exchange (ETDEWEB)
Minelli, Matteo; Doghieri, Ferruccio [Dipartimento di Ingegneria Civile, Chimica, Ambientale e dei Materiali (DICAM), Centro Interdipartimentale per la Ricerca Industriale - Meccanica Avanzata e Materiali (CIRI-MAM), Alma Mater Studiorum - Università di Bologna, via Terracini 28 - (Italy)
2014-05-15
Data for kinetics of mass uptake from vapor sorption experiments in thin glassy polymer samples are here interpreted in terms of relaxation times for volume dilation. To this result, both models from non-equilibrium thermodynamics and from mechanics of volume relaxation contribute. Different kind of sorption experiments have been considered in order to facilitate the direct comparison between kinetics of solute induced volume dilation and corresponding data from process driven by pressure or temperature jumps.
Modeling thermodynamics of Fe-N phases; characterisation of e-Fe2N1-z
DEFF Research Database (Denmark)
Pekelharing, M.I.; Böttger, A.; Somers, Marcel A.J.;
1999-01-01
In order to arrive at modeling the thermodynamics of Fe-N phases, including long-range (LRO) and short-range ordering (SRO) of the N atoms, it is important to understand the role of N interstitially dissolved in an Fe-host lattice. The crystal structure of -Fe2N1-z consists of an h.c.p. iron sub...
Thermodynamic modeling of the RE–Pb (RE = Sc, Dy, Gd) systems
Energy Technology Data Exchange (ETDEWEB)
Iddaoudi, A., E-mail: iddaoudi19@gmail.com [Laboratoire de Thermodynamique et Energétique, LTE, Université Ibn-Zohr, B.P. 8106 Agadir (Morocco); Servant, C., E-mail: colette.servant@orange.fr [Laboratoire de Physicochimie de l’Etat Solide, ICMMO, Université Paris-Sud, 91405 Orsay Cedex (France); Selhaoui, N.; Kardellass, S.; Mahdouk, K.; Bouirden, L. [Laboratoire de Thermodynamique et Energétique, LTE, Université Ibn-Zohr, B.P. 8106 Agadir (Morocco)
2014-03-15
Highlights: • Rare earth (RE) and Pb alloys or compounds are interesting as magnetic materials. • The phase diagrams and thermodynamic properties of RE–Pb (RE = Sc, Dy, Gd) systems have been assessed. • The CALPHAD method was used with the Redlich–Kister model to optimize the solution phases. • A self-consistent set of thermodynamic parameters has been evaluated. • A good agreement was found between the calculation and experiments. -- Abstract: The phase diagrams and thermodynamic properties of RE–Pb (RE = Sc, Dy, Gd) systems have been assessed by means of the CALPHAD method. The solution phases (liquid, fcc, bcc and hcp) were described by the sublattice formalism and the excess term of the Gibbs energy with the Redlich–Kister equation. The stoichiometric intermetallic compounds (Sc{sub 5}Pb{sub 3}, Sc{sub 6}Pb{sub 5}, Dy{sub 5}Pb{sub 4}, DyPb, DyPb{sub 2}, DyPb{sub 3}, β-Gd{sub 5}Pb{sub 4}, α-Gd{sub 5}Pb{sub 4}, Gd{sub 11}Pb{sub 10}, Gd{sub 6}Pb{sub 7}, GdPb{sub 2} and GdPb{sub 2}) were modeled as line compounds. The non-stoichiometric Dy{sub 5}Pb{sub 3} and Gd{sub 5}Pb{sub 3} phases with a narrow homogeneity range were modeled using a two-sublattice model with substitution. A consistent set of the thermodynamic parameters leading to a reasonable agreement between the calculated results and literature data was obtained.
A simple thermodynamic model of diluted hydrogen gas/plasma for CFD applications
Quartapelle, L.; Muzzio, A.
2015-06-01
This work describes a simple thermodynamic model of the hydrogen gas at low densities and for temperatures going from those involving quantum rotations of ortho- and para-hydrogen up to the fully ionized state. The closed-form energy levels of Morse rotating oscillator given [D.C. Harris, M.D. Bertolucci, Symmetry and Spectroscopy (Dover, New York, 1989)] (but not those in Morse's original paper) are shown to provide an internal partition function of H2 that is a sufficiently accurate representation of that exploiting the state-of-the-art spectrum of roto-vibrational levels calculated by Pachucki and Komasa [K. Pachucki, J. Komasa, J. Chem. Phys. 130, 164113 (2009)]. A system of two coupled quadratic equations for molecular dissociation and atomic ionization at thermodynamical and chemical equilibrium is derived according to the statistical mechanics by assuming that the system is an ideal mixture containing molecules, neutral atoms and noninteracting protons and electrons. The system of two equations reduces to a single quartic equation for the ionization unknown, with the coefficients dependent on the temperature and the specific volume. Explicit relations for specific energy and entropy of the hydrogen ideal gas/plasma model are derived. These fully compatible equations of state provide a complete thermodynamic description of the system, uniformly valid from low temperatures up to a fully ionized state, with electrons and ions relaxed to one and the same temperature. The comparison with results of other models developed in the framework of the physical and chemical pictures shows that the proposed elementary model is adequate for computational fluid dynamics purposes, in applications with the hydrogen gas under diluted conditions and when the dissociation and ionization can be assumed at thermodynamical and chemical equilibrium.
Perez, Michel; Courtois, E.; Acevedo, D.; T. Epicier; Maugis, Philippe
2007-01-01
High-resolution transmission electron microscopy and electron-energy loss spectroscopy have been used to characterize the structure and chemical composition of niobium carbonitrides in the ferrite of a Fe–Nb–C–N model alloy at different precipitation stages. Experiments seem to indicate the coexistence of two types of precipitates: pure niobium nitrides and mixed substoichiometric niobium carbonitrides. In order to understand the chemical composition of these precipitates, a thermodynamic for...
Lanzetta, F.; Vaudrey, A.; Baucour, P.
2016-01-01
Different economical configurations, due for instance to the relative cost of the fuel it consumes, can push a heat engine into operating whether at maximum efficiency or at maximum power produced. Any relevant design of such system hence needs to be based, at least partly, on the knowledge of its specific "power vs. efficiency" characteristic curve. However, even when a simple model is used to describe the engine, obtained for example thanks to Finite Dimensions Thermodynamics, such characte...
Chaljub, Emmanuel; Maufroy, Emeline; Moczo, Peter; Kristek, Jozef; Priolo, Enrico; Klin, Peter; De Martin, Florent; Zhang, Zenghuo; Hollender, Fabrice; Bard, Pierre-Yves
2013-04-01
Numerical simulation is playing a role of increasing importance in the field of seismic hazard by providing quantitative estimates of earthquake ground motion, its variability, and its sensitivity to geometrical and mechanical properties of the medium. Continuous efforts to develop accurate and computationally efficient numerical methods, combined with increasing computational power have made it technically feasible to calculate seismograms in 3D realistic configurations and for frequencies of interest in seismic design applications. Now, in order to foster the use of numerical simulations in practical prediction of earthquake ground motion, it is important to evaluate the accuracy of current numerical methods when applied to realistic 3D sites. This process of verification is a necessary prerequisite to confrontation of numerical predictions and observations. Through the ongoing Euroseistest Verification and Validation Project (E2VP), which focuses on the Mygdonian basin (northern Greece), we investigated the capability of numerical methods to predict earthquake ground motion for frequencies up to 4 Hz. Numerical predictions obtained by several teams using a wide variety of methods were compared using quantitative goodness-of-fit criteria. In order to better understand the cause of misfits between different simulations, initially performed for the realistic geometry of the Mygdonian basin, we defined five stringent canonical configurations. The canonical models allow for identifying sources of misfits and quantify their importance. Detailed quantitative comparison of simulations in relation to dominant features of the models shows that even relatively simple heterogeneous models must be treated with maximum care in order to achieve sufficient level of accuracy. One important conclusion is that the numerical representation of models with strong variations (e.g. discontinuities) may considerably vary from one method to the other, and may become a dominant source of
Decreasing Kd uncertainties through the application of thermodynamic sorption models
International Nuclear Information System (INIS)
Radionuclide retardation processes during transport are expected to play an important role in the safety assessment of subsurface disposal facilities for radioactive waste. The linear distribution coefficient (Kd) is often used to represent radionuclide retention, because analytical solutions to the classic advection–diffusion-retardation equation under simple boundary conditions are readily obtainable, and because numerical implementation of this approach is relatively straightforward. For these reasons, the Kd approach lends itself to probabilistic calculations required by Performance Assessment (PA) calculations. However, it is widely recognised that Kd values derived from laboratory experiments generally have a narrow field of validity, and that the uncertainty of the Kd outside this field increases significantly. Mechanistic multicomponent geochemical simulators can be used to calculate Kd values under a wide range of conditions. This approach is powerful and flexible, but requires expert knowledge on the part of the user. The work presented in this paper aims to develop a simplified approach of estimating Kd values whose level of accuracy would be comparable with those obtained by fully-fledged geochemical simulators. The proposed approach consists of deriving simplified algebraic expressions by combining relevant mass action equations. This approach was applied to three distinct geochemical systems involving surface complexation and ion-exchange processes. Within bounds imposed by model simplifications, the presented approach allows radionuclide Kd values to be estimated as a function of key system-controlling parameters, such as the pH and mineralogy. This approach could be used by PA professionals to assess the impact of key geochemical parameters on the variability of radionuclide Kd values. Moreover, the presented approach could be relatively easily implemented in existing codes to represent the influence of temporal and spatial changes in geochemistry
Thermodynamic modelling of the C-U and B-U binary systems
International Nuclear Information System (INIS)
The thermodynamic modelling of the carbon-uranium (C-U) and boron-uranium (B-U) binary systems is being performed in the framework of the development of a thermodynamic database for nuclear materials, for increasing the basic knowledge of key phenomena which may occur in the event of a severe accident in a nuclear power plant. Applications are foreseen in the nuclear safety field to the physico-chemical interaction modelling, on the one hand the in-vessel core degradation producing the corium (fuel, zircaloy, steel, control rods) and on the other hand the ex-vessel molten corium-concrete interaction (MCCI). The key O-U-Zr ternary system, previously modelled, allows us to describe the first interaction of the fuel with zircaloy cladding. Then, the three binary systems Fe-U, Cr-U and Ni-U were modelled as a preliminary work for modelling the O-U-Zr-Fe-Cr-Ni multicomponent system, allowing us to introduce the steel components in the corium. In the existing database (TDBCR, thermodynamic data base for corium), Ag and In were introduced for modelling AIC (silver-indium-cadmium) control rods which are used in French pressurized water reactors (PWR). Elsewhere, B4C is also used for control rods. That is why it was agreed to extend in the next years the database with two new components, B and C. Such a work needs the thermodynamic modelling of all the binary and pseudo-binary sub-systems resulting from the combination of B, B2O3 and C with the major components of TDBCR, O-U-Zr-Fe-Cr-Ni-Ag-In-Ba-La-Ru-Sr-Al-Ca-Mg-Si + Ar-H. The critical assessment of the very numerous experimental information available for the C-U and B-U binary systems was performed by using a classical optimization procedure and the Scientific Group Thermodata Europe (SGTE). New optimized Gibbs energy parameters are given, and comparisons between calculated and experimental equilibrium phase diagrams or thermodynamic properties are presented. The self-consistency obtained is quite satisfactory
Thermodynamic data base needs for modeling studies of the Yucca Mountain project
Energy Technology Data Exchange (ETDEWEB)
Palmer, C.E.A.; Silva, R.J. [Lawrence Livermore National Lab., CA (United States). Nuclear Chemistry Div.; Bucher, J.J. [Lawrence Berkeley Lab., CA (United States). Materials and Chemical Sciences Div.
1996-07-12
This document is the first in a series of documents outlining the thermodynamic data needs for performing geochemical modeling calculations in support of various waste package performance assessment activities for the Yucca Mountain Project. The documents are intended to identify and justify the critical thermodynamic data needs for the data base to be used with the models. The Thermodynamic Data Determinations task supplies data needed to resolve performance or design issues and the development of the data base will remain an iterative process as needs change or data improve. For example, data are needed to predict: (1) major ion groundwater chemistry and its evolution, (2) mineral stabilities and evolution, (3) engineered barrier near-field transport and retardation properties, (4) changes in geochemical conditions and processes, (5) solubilities, speciation and transport of waste radionuclides and (6) the dissolution of corrosion of construction and canister materials and the effect on groundwater chemistry and radionuclide solubilities and transport. The system is complex and interactive, and data need to be supplied in order to model the changes and their effect on other components of the system, e.g., temperature, pH and redox conditions (Eh). Through sensitivity and uncertainty analyses, the critical data and system parameters will be identified and the acceptable variations in them documented.
Directory of Open Access Journals (Sweden)
Xuan L Liu
Full Text Available The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT and phase-equilibria experiments that led to X-ray diffraction (XRD and electron probe micro-analysis (EPMA measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS calculations predict a large bcc-A2 (disordered/B2 (ordered miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.
Thermodynamic data base needs for modeling studies of the Yucca Mountain project
International Nuclear Information System (INIS)
This document is the first in a series of documents outlining the thermodynamic data needs for performing geochemical modeling calculations in support of various waste package performance assessment activities for the Yucca Mountain Project. The documents are intended to identify and justify the critical thermodynamic data needs for the data base to be used with the models. The Thermodynamic Data Determinations task supplies data needed to resolve performance or design issues and the development of the data base will remain an iterative process as needs change or data improve. For example, data are needed to predict: (1) major ion groundwater chemistry and its evolution, (2) mineral stabilities and evolution, (3) engineered barrier near-field transport and retardation properties, (4) changes in geochemical conditions and processes, (5) solubilities, speciation and transport of waste radionuclides and (6) the dissolution of corrosion of construction and canister materials and the effect on groundwater chemistry and radionuclide solubilities and transport. The system is complex and interactive, and data need to be supplied in order to model the changes and their effect on other components of the system, e.g., temperature, pH and redox conditions (Eh). Through sensitivity and uncertainty analyses, the critical data and system parameters will be identified and the acceptable variations in them documented
INDISIM-Paracoccus, an individual-based and thermodynamic model for a denitrifying bacterium.
Araujo Granda, Pablo; Gras, Anna; Ginovart, Marta; Moulton, Vincent
2016-08-21
We have developed an individual-based model for denitrifying bacteria. The model, called INDISIM-Paracoccus, embeds a thermodynamic model for bacterial yield prediction inside the individual-based model INDISIM, and is designed to simulate the bacterial cell population behavior and the product dynamics within the culture. The INDISIM-Paracoccus model assumes a culture medium containing succinate as a carbon source, ammonium as a nitrogen source and various electron acceptors such as oxygen, nitrate, nitrite, nitric oxide and nitrous oxide to simulate in continuous or batch culture the different nutrient-dependent cell growth kinetics of the bacterium Paracoccus denitrificans. The individuals in the model represent microbes and the individual-based model INDISIM gives the behavior-rules that they use for their nutrient uptake and reproduction cycle. Three previously described metabolic pathways for P. denitrificans were selected and translated into balanced chemical equations using a thermodynamic model. These stoichiometric reactions are an intracellular model for the individual behavior-rules for metabolic maintenance and biomass synthesis and result in the release of different nitrogen oxides to the medium. The model was implemented using the NetLogo platform and it provides an interactive tool to investigate the different steps of denitrification carried out by a denitrifying bacterium. The simulator can be obtained from the authors on request. PMID:27179457
Parallel Grand Canonical Monte Carlo (ParaGrandMC) Simulation Code
Yamakov, Vesselin I.
2016-01-01
This report provides an overview of the Parallel Grand Canonical Monte Carlo (ParaGrandMC) simulation code. This is a highly scalable parallel FORTRAN code for simulating the thermodynamic evolution of metal alloy systems at the atomic level, and predicting the thermodynamic state, phase diagram, chemical composition and mechanical properties. The code is designed to simulate multi-component alloy systems, predict solid-state phase transformations such as austenite-martensite transformations, precipitate formation, recrystallization, capillary effects at interfaces, surface absorption, etc., which can aid the design of novel metallic alloys. While the software is mainly tailored for modeling metal alloys, it can also be used for other types of solid-state systems, and to some degree for liquid or gaseous systems, including multiphase systems forming solid-liquid-gas interfaces.
Thermodynamics of amyloid formation and the role of intersheet interactions.
Irbäck, Anders; Wessén, Jonas
2015-09-14
The self-assembly of proteins into β-sheet-rich amyloid fibrils has been observed to occur with sigmoidal kinetics, indicating that the system initially is trapped in a metastable state. Here, we use a minimal lattice-based model to explore the thermodynamic forces driving amyloid formation in a finite canonical (NVT) system. By means of generalized-ensemble Monte Carlo techniques and a semi-analytical method, the thermodynamic properties of this model are investigated for different sets of intersheet interaction parameters. When the interactions support lateral growth into multi-layered fibrillar structures, an evaporation/condensation transition is observed, between a supersaturated solution state and a thermodynamically distinct state where small and large fibril-like species exist in equilibrium. Intermediate-size aggregates are statistically suppressed. These properties do not hold if aggregate growth is one-dimensional.
Thermodynamics of amyloid formation and the role of intersheet interactions
Irbäck, Anders
2016-01-01
The self-assembly of proteins into $\\beta$-sheet-rich amyloid fibrils has been observed to occur with sigmoidal kinetics, indicating that the system initially is trapped in a metastable state. Here, we use a minimal lattice-based model to explore the thermodynamic forces driving amyloid formation in a finite canonical ($NVT$) system. By means of generalized-ensemble Monte Carlo techniques and a semi-analytical method, the thermodynamic properties of this model are investigated for different sets of intersheet interaction parameters. When the interactions support lateral growth into multi-layered fibrillar structures, an evaporation/condensation transition is observed, between a supersaturated solution state and a thermodynamically distinct state where small and large fibril-like species exist in equilibrium. Intermediate-size aggregates are statistically suppressed. These properties do not hold if aggregate growth is one-dimensional.
Development of a thermodynamic model for a cold cycle 3He-4He dilution refrigerator
Mueller, B. W.; Miller, F. K.
2016-10-01
A thermodynamic model of a 3He-4He cold cycle dilution refrigerator with no actively-driven mechanical components is developed and investigated. The refrigerator employs a reversible superfluid magnetic pump, passive check valves, a phase separation chamber, and a series of recuperative heat exchangers to continuously circulate 3He-4He and maintain a 3He concentration gradient across the mixing chamber. The model predicts cooling power and mixing chamber temperature for a range of design and operating parameters, allowing an evaluation of feasibility for potential 3He-4He cold cycle dilution refrigerator prototype designs. Model simulations for a prototype refrigerator design are presented.
Vrabec, J.; Kedia, G. K.; Buchhauser, U.; Meyer-Pittroff, R.; Hasse, H.
2009-01-01
For the design and optimization of CO2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model based on Henry's law constants, are proposed for the ternary mixture N2+O2+CO2. Pure substance parameters of the Peng-Robinson EOS are taken from the literature, whereas the binary parameters of the Van der Waals one-fluid mixing rule are adjusted to exper...
Thermal effect on water retention curve of bentonite: experiment and thermodynamic modeling
International Nuclear Information System (INIS)
The thermal effects on water retention curve of GMZ bentonite were investigated experimentally and theoretically. Water retention tests were conducted on GMZ bentonite at five temperatures ranging from 20℃ to 100℃. Test results showed that the water retention capacity and the hysteresis of the water retention curve decreased with increasing temperature, and that the water retention curves at different temperatures were almost parallel to each other. Based on the thermodynamics of sorption, a model was established to describe the temperature influence on the water retention curve. The model was validated by comparing the model predictions and the test results. (authors)
Characterization and modelling of the thermodynamic behavior of SFR fuel under irradiation
International Nuclear Information System (INIS)
For a burn-up higher than 7 at%, the volatile FP like Cs, I and Te or metallic (Mo) are partially released from the fuel pellet in order to form a layer of compounds between the outer surface of the fuel and the inner surface of the stainless cladding. This layer is called the JOG, french acronym for Joint-Oxyde-Gaine. My subject is focused on two topics: the thermodynamic study of the (Cs-I-Te-Mo-O) system and the migration of those FP towards the gap to form the JOG. The thermodynamic study was the first step of my work. On the basis of critical literature survey, the following systems have been optimized by the CALPHAD method: Cs-Te, Cs-I and Cs-Mo-O. In parallel, an experimental study is undertaken in order to validate our CALPHAD modelling of the Cs-Te system. In a second step, the thermodynamic data coming from the CALPHAD modelling have been introduced into the database that we use with the thermochemical computation code ANGE (CEA code derived from the SOLGASMIX software) in order to calculate the chemical composition of the irradiated fuel versus burn-up and temperature. In a third and last step, the thermochemical computation code ANGE (Advanced Numeric Gibbs Energy minimizer) has been coupled with the fuel performance code GERMINAL V2, which simulates the thermo-mechanical behavior of SFR fuel. (author)
Measurement of the oxygen partial pressure and thermodynamic modeling of the U-Nd-O system
Lee, Seung Min; Knight, Travis W.; McMurray, Jacob W.; Besmann, Theodore M.
2016-05-01
Fission products greatly impact the properties of fuel necessitating a thorough understanding of the thermochemical properties of oxide fuels with fission products. However, thermochemical data for the U-Nd-O system is insufficient even though neodymium is a major fission product. As neodymium will likely be present as a solute in UO2, this research focuses on the study of (U1-yNdy)O2±x. Experimental measurements and analyses of the oxygen partial pressure (pO2)-temperature-oxygen to metal ratio (O/M ratio) relationships were performed using a thermogravimetric analyzer (TGA) and an oxygen analyzer. Thermodynamic computational modeling was performed using the CALPHAD (CALculation of PHAse Diagrams) method with the FactSage software. The Gibbs energy of the (U1-yNdy)O2±x solid solution was described by the compound energy formalism (CEF), which is based on earlier thermodynamic modeling data of the binary U-O system from Guéneau et al.. The thermodynamic and phase diagram data of the U-Nd-O system produced in this work show good agreement with the experimental data.
Khajepor, Sorush; Wen, John; Chen, Baixin
2015-02-01
Pseudopotential lattice Boltzmann (LB) models have been recognized as efficient numerical tools to simulate complex fluid systems, including those at thermodynamic equilibrium states and with phase transitions. However, when the equation of state (EOS) of real fluids is implemented, the existing pseudopotential LB models suffer from thermodynamic inconsistency. This study presents a multipseudopotential interparticle interaction (MPI) scheme, which is fully consistent with thermodynamics and applicable to engineering applications. In this framework, multiple pseudopotentials are employed to represent dominant interaction potentials at different extents of the mean free path of particles. By simulating van der Waals and Carnahan-Starling fluids, it is demonstrated that the MPI scheme can correctly simulate the physical nature of two-phase systems on the lattice including the continuum predictions of liquid-vapor coexistence states and the sound speeds in liquid and vapor phases. It is also shown that the lattice interactions of the MPI scheme represent underlying molecular interactions as they vary in a broad range from strong short-distance repulsions to weak long-distance attractions during phase transitions. Consequently, the MPI is proved to be a reliable LB scheme as it avoids generating unphysical potentials in implementing the EOSs of real fluids and limiting the spurious velocities at the interface of two-phase systems. Additionally, a straightforward procedure is suggested and discussed to preset the MPI system with the two-phase properties of a selected fluid.
Institute of Scientific and Technical Information of China (English)
COQUELET Christophe; RICHON Dominique
2007-01-01
In 1987, the Montreal Protocol prohibited the worldwide use and production of chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) and hydro fluorocarbons (HFCs) were proposed as alternative refrigerants. Unfortunately,HFCs have non negligible global warning potential and therefore new refrigerants must be proposed or old refrigerants must be used associated with HFC. Accurate experimental thermodynamic data and predictive techniques are required for better understanding of the performance of the newly proposed refrigerants. In this communication, experimental techniques based on either analytic or synthetic methods are first described. Data are reported. Then two newly developed predictive models based on thermodynamic approach with the isofugacity criterion and artificial neural network method are presented. The results can provide better evaluation of refrigerants, especially with the aim of studying global warning effects.
Institute of Scientific and Technical Information of China (English)
ZHOU Xiaopeng; SU Xueli; SUN Yan
2007-01-01
A study of nonlinear competitive adsorption equilibria of proteins is of fundamental importance in understanding the behavior of preparative chromatographic separation.This work describes the nonlinear binary protein adsorption equilibria on ion exchangers by the statistical thermodynamic (ST) model.The single-component and binary protein adsorption isotherms of bovine hemoglobin (Hb) and bovine serum albumin(BSA)on SP Sepharose FF were determined by batch adsorption experiments in 0.05 mol/L sodium acetate buffer at three pH values(4.5,5.0 and 5.5)and three NaCl concentrations(0.05,0.10 and 0.15 mol/L)at pH 5.0.The ST model was found to depict the effects of pH and ionic strength on the single-component equilibria well,with model parameters depending on the pH and ionic strength.Moreover,the ST model gave acceptable fitting to the binary adsorption data with the fltted singlecomponent model parameters,leading to the estimation of the binary ST model parameter.The effects of pH and ionic strength on the model parameters are reasonably interpreted by the electrostatic and thermodynamic theories.Results demonstrate the availability of the ST model for describing nonlinear competitive protein adsorption equilibria in the presence of two proteins.
Global canonical symmetry in a quantum system
Institute of Scientific and Technical Information of China (English)
李子平
1996-01-01
Based on the phase-space path integral for a system with a regular or singular Lagrangian the generalized canonical Ward identities under the global symmetry transformation in extended phase space are deduced respectively, thus the relations among Green functions can be found. The connection between canonical symmetries and conservation laws at the quantum level is established. It is pointed out that this connection in classical theories, in general, is no longer always preserved in quantum theories. The advantage of our formulation is that we do not need to carry out the integration over the canonical momenta in phase-space generating functional as usually performed. A precise discussion of quantization for a nonlinear sigma model with Hopf and Chern-Simons terms is reexamined. The property of fractional spin at quantum level has been clarified.
Expansion of thermodynamic model of solute permeation through reverse osmosis membrane
International Nuclear Information System (INIS)
Many studies have been performed on permeation mechanism of solute and solvent in membrane separation process like reverse osmosis or ultrafiltration, and several models of solute/solvent permeation through membrane are proposed. Among these models, Kedem and Katchalsky, based on the theory of thermodynamics of irreversible processes, formulated the one-solute permeation process in their mathematical model, which treats membrane as a black box, not giving consideration to membrane structure and to interaction between membrane material and permeates, viz. solute and solvent. According to this theory, the driving force of solute/solvent permeation through membrane is the difference of their chemical potential between both sides of membrane, and the linear phenomenological equation is applied to describing the relation between driving force and flux of solute/solvent. This equation can be applied to the irreversible process only when the process is almost in equilibrium. This condition is supposed to be satisfied in the solute/solvent permeation process through compact membrane with fine pores like reverse osmosis membrane. When reverse osmosis is applied to treatment process for liquid waste, which usually contains a lot of solutes as contaminants, we can not predict the behavior of contaminants by the above one-solute process model. In the case of multi-solutes permeation process for liquid waste, the number of parameter in thermodynamic model increases rapidly with the number of solute, because of coupling phenomenon among solutes. In this study, we expanded the above thermodynamic model to multi-solute process applying operational calculus to the differential equations which describe the irreversible process of the system, and expressed concisely solute concentration vector as a matrix product. In this way, we predict the behavior of solutes in multi-solutes process, using values of parameters obtained in two-solutes process. (author)
Evaluation of interaction of buried chilled pipeline with soils in taliks using thermodynamic model
Energy Technology Data Exchange (ETDEWEB)
Grechishchev, S.E. [All-Russian Inst. for Hydrogeology and Engineering Geology, Zeleny-Village (Russian Federation)
1994-12-31
Thermodynamic modelling of cryogenic moisture migration and heaving in freezing soil was used to calculate maximum heave pressure (`shut-off pressure`). Frost heave damage is a concern for buried pipelines which cross regions with underground water-bed taliks. The model assumed that temperature field was independent of mass transfer. The evaluation showed that for silty and clay soils the shut-off pressure depends upon the thickness of the frost bulb. Observation suggests that it can be very high. Conversely, only negligible heave pressure occurs in sands. 10 refs., 3 tabs., 1 fig.
DEFF Research Database (Denmark)
Puig Arnavat, Maria; Bruno, Juan Carlos; Coronas, Alberto
2012-01-01
to a real process, in which only a partial approach to chemical equilibrium is achieved. The model can be used to predict the producer gas composition, yield, and heating value for a certain biomass with a specific ultimate composition and moisture content. It has been validated with published experimental......This paper presents a mathematical model for biomass gasification processes developed in the equation solver program Engineering Equation Solver (EES) with an implemented user-friendly interface. It is based on thermodynamic equilibrium calculations and includes some modifications to be adapted...
Thermodynamic Model and Database for Sulfides Dissolved in Molten Oxide Slags
Kang, Youn-Bae; Pelton, Arthur D.
2009-12-01
A thermodynamic model has been developed in the framework of the modified quasichemical model in the quadruplet approximation to permit the calculation of solubilities of various gaseous species (sulfide, sulfate, nitride, carbide, water, etc.) in molten slags. The model calculates the solubilities solely from knowledge of the thermodynamic activities of the component oxides and the Gibbs energies of the pure liquid components (oxides, sulfides, sulfates, etc.). In the current article, it is shown that solubilities of sulfur as sulfide in Al2O3-CaO-FeO-Fe2O3-MgO-MnO-SiO2-TiO2-Ti2O3 multicomponent slags, which are predicted from the current model with no adjustable model parameters, are in good agreement with all available experimental data. The article also provides a thorough review of experimental sulfide capacity data for this system. The model applies at all compositions from pure oxides to pure sulfides and from basic to acidic slags. By coupling this database with other evaluated databases, such as those for molten metal and gaseous phases, and with general software for Gibbs energy minimization, practically important slag/metal/gas/solid equilibria can be computed such as S-distribution ratios.
Vrabec, J; Buchhauser, U; Meyer-Pittroff, R; Hasse, H
2009-01-01
For the design and optimization of CO2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model based on Henry's law constants, are proposed for the ternary mixture N2+O2+CO2. Pure substance parameters of the Peng-Robinson EOS are taken from the literature, whereas the binary parameters of the Van der Waals one-fluid mixing rule are adjusted to experimental binary VLE data. The Peng-Robinson EOS describes both binary and ternary experimental data well, except at high pressures approaching the critical region. A molecular model is validated by simulation using binary and ternary experimental VLE data. On the basis of this model, the Henry's law constants of N2 and O2 in CO2 are predicted by molecular simulation. An easy-to-use thermodynamic model, based on those Henry's law constants, is developed to reliably describe the VLE in the CO2-rich region.
Thermodynamic modeling of liquid–liquid phase change solvents for CO2 capture
DEFF Research Database (Denmark)
Waseem Arshad, Muhammad; von Solms, Nicolas; Thomsen, Kaj
2016-01-01
A thermodynamic model based on Extended UNIQUAC framework has been developed in this work for the de-mixing liquid–liquid phase change solvents, DEEA (2-(diethylamino)ethanol) and MAPA (3-(methylamino)propylamine). Parameter estimation was performed for two ternary systems, H2O-DEEA-CO2 and H2O...... of CO2 in aqueous amine solutions. 94 model parameters and 6 thermodynamic properties were fitted to approximately 1500 experimental data. The developed model accurately represents the equilibrium and thermal data for the studied systems with a single unique set of parameters. The model parameters...... are valid in the temperature range from −25 to 200 °C, CO2 partial pressure from 0 to 945 kPa, and concentration of DEEA, MAPA, and CO2 up to 131, 23, and 33 mol(kg H2O)−1, respectively. The model calculated speciation are also presented for the studied systems. The model developed in this work can be used...
McDougall, Trevor
2010-05-01
The Intergovernmental Oceanographic Commission (IOC) has endorsed a new equation of state of seawater to replace the International Equation of State of 1980. The new Thermodynamic Equation of Seawater 2010 (TEOS-10 for short) has been prepared by SCOR/IAPSO Working Group 127, and from 1st January 2010, is the new worldwide standard description of seawater. This thermodynamic description of seawater provides accurate algorithms for Absolute Salinity, density, entropy, enthalpy and many other properties. The software of the new seawater standard is available on line from www.TEOS-10.org. The talk will concentrate on three main topics, namely (i) the definition and use of a new form of salinity called Absolute Salinity which takes into account the spatial variation in the composition of seawater, (ii) a thermodynamic variable that can be used to accurately represent the transport and mixing of "heat" in the ocean, and (iii) the differences between the specific volume of TEOS-10 and that of EOS-80 (the International Equation of State of seawater that has been in use since 1980). The talk will discuss the relative improvements in the accuracy of observational oceanography and ocean models that can be expected from adopting TEOS-10.
Thermodynamic modeling and experimental investigation of the magnesium–zinc–samarium alloys
Energy Technology Data Exchange (ETDEWEB)
Xia, Xiangyu, E-mail: xxia5@wisc.edu [Materials Science Program, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Sanaty-Zadeh, Amirreza [Materials Science Program, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Zhang, Chuan [Computherm LLC, 437 S. Yellowstone Dr., Suite217, Madison, WI 53719 (United States); Luo, Alan A. [Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, The Ohio State University, 116 W. 19th Ave., Columbus, OH 43210 (United States); Zeng, Xiaoqin [Department of Materials Science and Engineering, Shanghai Jiaotong University, 800, Dongchuan Road, Shanghai (China); Austin Chang, Y.; Stone, Donald S. [Materials Science Program, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States)
2014-04-01
Highlights: • Ternary phases in Mg–Zn–Sm alloy system were experimentally determined. • One previously-reported ternary phase is determined as Mg{sub 3}Sm binary phase. • Phase relationships of Mg–Zn–Sm system near Mg corner are obtained experimentally. • A thermodynamic description of this system was developed using CALPHAD method. - Abstract: Magnesium (Mg)–Zinc (Zn)–Samarium (Sm) alloy system is being considered for the development of high-strength novel Mg alloys for structural applications. In this work, ternary phases in Mg–Zn–Sm system at Mg-rich corner were identified experimentally, based upon the investigation of five key alloys. Phase relationships at 350, 400 and 450 °C of this system were also established. Furthermore, a self-consistent thermodynamic description of Mg–Zn–Sm system at Mg-rich corner was developed for the first time using the CALPHAD (CALculation of PHAse Diagram) method. Good agreement between the calculated phase diagrams and the experimentally measured data from both this study and literature validated the thermodynamic modeling approach used in this work.
A set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data
Eckl, Bernhard; Hasse, Hans
2009-01-01
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic data. The geometry of the molecular models is specified according to the atom positions determined by QM energy minimization. The electrostatic interactions are modeled by reducing the electron density distribution to point dipoles and point quadrupoles located in the center of mass of the molecules. Dispersive and repulsive interactions are described by Lennard-Jones sites, for which the parameters are iteratively optimized to experimental vapor-liquid equilibrium (VLE) data, i.e. vapor pressure, saturated liquid density, and enthalpy of vaporization of the considered substance. The proposed modeling strategy was applied to a sample set of ten molecules from different substance classes. New molecular models are presented for iso-butane, cyclohexane, formaldehyde, dimethyl...
International Nuclear Information System (INIS)
Highlights: • The effect of oxygen on the surface tension of liquid Cu was investigated. • The adsorption behavior of oxygen is presented with a thermodynamic model. • This model assumes a hypothetical binary system of Cu-“Cu2O”. • “Cu2O” is considered as an associate molecule. • Ideal adsorption model exhibits the best fit of the experimental results. - Abstract: The effect of oxygen adsorption on surface tension of liquid copper at two different temperatures (1390 and 1440 K) has been investigated. A combination of specially designed crucibles, He-Ne laser, and high-resolution photography in a highly controlled gas atmosphere was used for accurate measurements. Experimental data exhibits decreasing surface tension with increasing oxygen partial pressure. Discussion on the adsorption behavior of oxygen is presented based on thermodynamic models by assuming a hypothetical binary system of Cu-“Cu2O”, in which “Cu2O” is considered as an associate molecule. Ideal adsorption model which assumes insignificant interactions between Cu and Cu2O on the surface exhibits the best fit to the experimental results
Industrial-scale Fixed-bed Coal Gasification:Modeling, Simulation and Thermodynamic Analysis
Institute of Scientific and Technical Information of China (English)
何畅; 冯霄; 李安学; 刘永健
2014-01-01
We have developed a process model to simulate the behavior of an industrial-scale pressurized Lurgi fixed-bed coal gasifier using Aspen Plus and General Algebraic Modeling System (GAMS). Reaction characteristics in the fixed-bed gasifier comprising four sequential reaction zones-drying, pyrolysis, combustion and gasification are respectively modeled. A non-linear programming (NLP) model is developed for the pyrolysis zone to estimate the products composition which includes char, coal gases and distillable liquids. A four-stage model with restricted equilibrium temperature is used to study the thermodynamic equilibrium characteristics and calculate the composi-tion of syngas in the combustion and gasification zones. The thermodynamic analysis shows that the exergetic effi-ciency of the fixed-bed gasifier is mainly determined by the oxygen/coal ratio. The exergetic efficiency of the proc-ess will reach an optimum value of 78.3%when the oxygen/coal and steam/coal mass ratios are 0.14 and 0.80, re-spectively.
Simulation of nonisothermal consolidation of saturated soils based on a thermodynamic model.
Zhang, Zhichao; Cheng, Xiaohui
2013-01-01
Based on the nonequilibrium thermodynamics, a thermo-hydro-mechanical coupling model for saturated soils is established, including a constitutive model without such concepts as yield surface and flow rule. An elastic potential energy density function is defined to derive a hyperelastic relation among the effective stress, the elastic strain, and the dry density. The classical linear non-equilibrium thermodynamic theory is employed to quantitatively describe the unrecoverable energy processes like the nonelastic deformation development in materials by the concepts of dissipative force and dissipative flow. In particular the granular fluctuation, which represents the kinetic energy fluctuation and elastic potential energy fluctuation at particulate scale caused by the irregular mutual movement between particles, is introduced in the model and described by the concept of granular entropy. Using this model, the nonisothermal consolidation of saturated clays under cyclic thermal loadings is simulated in this paper to validate the model. The results show that the nonisothermal consolidation is heavily OCR dependent and unrecoverable. PMID:23983623
Thermodynamic modeling of Al–U–X (X = Si,Zr)
Energy Technology Data Exchange (ETDEWEB)
Rabin, Daniel; Shneck, Roni Z. [Department of Materials Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); Rafailov, Gennady [Department of Materials Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); NRCN, P.O. Box 9001, Beer-Sheva 84190 (Israel); Dahan, Isaac [NRCN, P.O. Box 9001, Beer-Sheva 84190 (Israel); Meshi, Louisa [Department of Materials Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); Brosh, Eli, E-mail: ebrosh1@gmail.com [NRCN, P.O. Box 9001, Beer-Sheva 84190 (Israel)
2015-09-15
Highlights: • Thermodynamic models of the U–Al–Si and U–Al–Zr systems were constructed. • The extrapolation methods of the ternary liquid phase were explored. • The order–disorder transition of the U(Al,Si){sub 3} phase was modeled. • New experiments fix the composition of U(Al,Si){sub 3} in equilibrium with Al and Si. • Effects of Si on microstructures of solidified U–Al alloys are clarified. - Abstract: Thermodynamic models are constructed for the U–Al–Si and U–A–Zr ternary alloy systems using the CALPHAD (CALculation of PHAse Diagrams) method. For the U–Al–Zr system the modeling covers only the aluminum-rich corner (from 100 at% to 67 at% Al) and is based only on literature data. For the U–Al–Si system, the whole range of compositions is covered and new key experiments were done in the uranium-poor region of the U–Al–Si system. These experiments have shown that under conditions of equilibrium with Al and Si, the Si-content of the U(Al,Si){sub 3} is significantly higher than reported by earlier works. Different extrapolation methods were tried for the Gibbs energy of the liquid phase. However, it was found that for the U–Al–Si and U–Al–Zr systems, symmetric Muggianu method and the asymmetric method by Hillert give similar predictions. The constructed thermodynamic database was investigated by calculating isothermal sections, vertical sections and the liquidus projection. The calculated diagrams are in reasonable agreement with experimental data. Finally, solidification simulation (Scheil simulation) was done in order to assess the phases obtained in solidification as a function of the silicon addition to U–Al alloys.
Thermodynamic modeling of the La-Mg-Y system and Mg-based alloys database
Institute of Scientific and Technical Information of China (English)
DU Zhenmin; GUO Cuiping; LI Changrong; ZHANG Weijing
2006-01-01
As an example of the La-Mg-Y system, the method how to set up the thermodynamic model of individual phases was introduced in the process of thermodynamic optimization. The solution phases (liquid, body-centered cubic,face-centered cubic, hexagonal close-packed and double hexagonal close-packed) were modeled with the Redlich-Kister equation. The compound energy model has been used to describe the thermodynamic functions of the intermetallic compounds in the La-Mg-Y systems. The compounds Mg2Y, Mg24Y5, Mg12La, Mg17La2, Mg41La5, Mg3La and Mg2La in the La-Mg-Y system were treated as the formulae (Mg, Y)2(La,Mg, Y), Mg24(La,Mg, Y)4Y, Mg12(La, Y), Mg17(La, Y)2,Mg41(La,Y)5, Mg3(La,Mg,Y) and Mg2(La,Y), respectively. A model (La,Mg,Y)0.5(La,Mg,Y)0.5 was applied to describe the compound MgM formed by MgLa and MgY in order to cope with the order-disorder transition between body-centered cubic solution (A2) and MgM with CsCl-type structure (B2) in the La-Mg-Y system. The Gibbs energies of individual phases were optimized in the La-Mg, La-Y and La-Mg-Y systems by CALPHAD technique. The projection of the liquidus surfaces for the La-Mg-Y system was predicted. The Mg-based alloys database including 36 binary and 15 ternary systems formed by Mg, Al, Cu, Ni, Mn, Zn and rare earth elements was set up in SGTE standard.
Eichhorn, Ralf; Aurell, Erik
2014-04-01
'Stochastic thermodynamics as a conceptual framework combines the stochastic energetics approach introduced a decade ago by Sekimoto [1] with the idea that entropy can consistently be assigned to a single fluctuating trajectory [2]'. This quote, taken from Udo Seifert's [3] 2008 review, nicely summarizes the basic ideas behind stochastic thermodynamics: for small systems, driven by external forces and in contact with a heat bath at a well-defined temperature, stochastic energetics [4] defines the exchanged work and heat along a single fluctuating trajectory and connects them to changes in the internal (system) energy by an energy balance analogous to the first law of thermodynamics. Additionally, providing a consistent definition of trajectory-wise entropy production gives rise to second-law-like relations and forms the basis for a 'stochastic thermodynamics' along individual fluctuating trajectories. In order to construct meaningful concepts of work, heat and entropy production for single trajectories, their definitions are based on the stochastic equations of motion modeling the physical system of interest. Because of this, they are valid even for systems that are prevented from equilibrating with the thermal environment by external driving forces (or other sources of non-equilibrium). In that way, the central notions of equilibrium thermodynamics, such as heat, work and entropy, are consistently extended to the non-equilibrium realm. In the (non-equilibrium) ensemble, the trajectory-wise quantities acquire distributions. General statements derived within stochastic thermodynamics typically refer to properties of these distributions, and are valid in the non-equilibrium regime even beyond the linear response. The extension of statistical mechanics and of exact thermodynamic statements to the non-equilibrium realm has been discussed from the early days of statistical mechanics more than 100 years ago. This debate culminated in the development of linear response
Müller, Hannes; Föt, Annika; Haberlandt, Uwe
2016-04-01
Rainfall time series with a high temporal resolution are needed in many hydrological and water resources management fields. Unfortunately, future climate projections are often available only in low temporal resolutions, e.g. daily values. A possible solution is the disaggregation of these time series using information of high-resolution time series of recording stations. Often, the required parameters for the disaggregation process are applied to future climate without any change, because the change is unknown. For this investigation a multiplicative random cascade model is used. The parameters can be estimated directly from high-resolution time series. Here, time series with hourly resolution generated by the ECHAM5-model and dynamically downscaled with the REMO-model (UBA-, BfG- & ENS-realisation) are used for parameter estimation. The parameters are compared between the past (1971-20000), near-term (2021-2050) and long-term future (2071-2100) for temporal resolutions of 1 h and 8 h. Additionally, the parameters of each period are used for the disaggregation of the other two periods. Afterwards the disaggregated time series are analyzed concerning extreme values representation, event specific characteristics (average wet spell duration and amount) and overall time series characteristics (average intensity and fraction of dry spell events). The aim of the investigation is a) to detect and quantify parameter changes and b) to analyze the influence on the disaggregated time series. The investigation area is Lower Saxony, Germany.
Thermodynamic re-modelling of the ternary Al–Cr–Ti system with refined Al–Cr description
Energy Technology Data Exchange (ETDEWEB)
Witusiewicz, V.T., E-mail: v.vitusevych@access-technology.de [ACCESSe.V., Intzestr. 5, D-52072 Aachen (Germany); Bondar, A.A. [Frantsevich Institute for Problems of Materials Science, Krzhyzhanovsky Str. 3, 03680 Kyiv (Ukraine); Hecht, U. [ACCESSe.V., Intzestr. 5, D-52072 Aachen (Germany); Velikanova, T.Ya. [Frantsevich Institute for Problems of Materials Science, Krzhyzhanovsky Str. 3, 03680 Kyiv (Ukraine)
2015-09-25
Highlights: • Thermodynamic refinement of the Al–Cr system. • Key experimental investigations of the ternary Al–Cr–Ti alloys. • Thermodynamic modelling of the complete Al–Cr–Ti system. - Abstract: In the present paper, the ternary Al–Cr–Ti and binary constituent Al–Cr systems are thermodynamically re-modelled based on new experimental information reported in the literature within the past few years. Few key experiments were performed with selected ternary alloys in order to complement data on phase equilibria in the composition range of common TiAl-based alloys. Six sample compositions were prepared and analyzed in the as-cast and annealed conditions by means of SEM/EDS, XRD and DTA techniques. The elaborated thermodynamic description was applied to calculate selected phase equilibria as to provide a comparison between calculated and experimental results. The calculations are shown to reproduce the experimental data reasonably well.
Resolution of conflicting views on thermodynamics of glass transition: A unified model
Indian Academy of Sciences (India)
K T Jacob; Sagar Prabhudev; R M Mallya
2010-10-01
Classical description of thermodynamic properties during glass transition has been questioned by the entropy-loss model. The uncompensated loss of entropy at the glass transition temperature and zero residual entropy is at the heart of the controversy. Both the models are critically reviewed. A unified model is presented which incorporates features of both entropy loss and residual entropy. It implies two different types of contributions to the entropy of the supercooled liquid, one of which vanishes at the transition and the other which contributes to residual entropy. Entropy gain during spontaneous relaxation of glass, and the nature of heat capacity ‘hysteresis’ during cooling and heating through the glass transition range support the proposed model. Experiments are outlined for differentiating between the models.
Institute of Scientific and Technical Information of China (English)
PallabGhosh
2003-01-01
Nanofiltration separation has become a popular technique for removing large organic molecules and inorganic substances from water. It is achieved by a combination of three mechanisms: electrostatic repulsion,sieving and diffusion. In the present work, a model based on irreversible thermodynamics is extended and used to estimate rejection of inorganic salts and organic substances. Binary systems are modeled, where the feed contains an ion that is much less permeable to the membrane as compared with the other ion. The two model parameters are estimated by fitting the model to the experimental data. Variation of these parameters with the composition of the feed is described by an empirical correlation. This work attempts to describe transport through the nanofiltration membranes bv a simple model.
Ball, Joseph A
2011-01-01
We develop a $d$-variable analog of the two-component de Bran-ges-Rovnyak reproducing kernel Hilbert space associated with a Schur-class function on the unit disk. In this generalization, the unit disk is replaced by the unit ball in $d$-dimensional complex Euclidean space, and the Schur class becomes the class of contractive multipliers on the Drury-Arveson space over the ball. We also develop some results on a model theory for commutative row contractions which are not necessarily completely noncoisometric (the case considered in earlier work of Bhattacharyya, Eschmeier and Sarkar)
A molecular thermodynamic model for the stability of hepatitis B capsids
Energy Technology Data Exchange (ETDEWEB)
Kim, Jehoon; Wu, Jianzhong, E-mail: jwu@engr.ucr.edu [Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521 (United States)
2014-06-21
Self-assembly of capsid proteins and genome encapsidation are two critical steps in the life cycle of most plant and animal viruses. A theoretical description of such processes from a physiochemical perspective may help better understand viral replication and morphogenesis thus provide fresh insights into the experimental studies of antiviral strategies. In this work, we propose a molecular thermodynamic model for predicting the stability of Hepatitis B virus (HBV) capsids either with or without loading nucleic materials. With the key components represented by coarse-grained thermodynamic models, the theoretical predictions are in excellent agreement with experimental data for the formation free energies of empty T4 capsids over a broad range of temperature and ion concentrations. The theoretical model predicts T3/T4 dimorphism also in good agreement with the capsid formation at in vivo and in vitro conditions. In addition, we have studied the stability of the viral particles in response to physiological cellular conditions with the explicit consideration of the hydrophobic association of capsid subunits, electrostatic interactions, molecular excluded volume effects, entropy of mixing, and conformational changes of the biomolecular species. The course-grained model captures the essential features of the HBV nucleocapsid stability revealed by recent experiments.
A molecular thermodynamic model for the stability of hepatitis B capsids
Kim, Jehoon; Wu, Jianzhong
2014-06-01
Self-assembly of capsid proteins and genome encapsidation are two critical steps in the life cycle of most plant and animal viruses. A theoretical description of such processes from a physiochemical perspective may help better understand viral replication and morphogenesis thus provide fresh insights into the experimental studies of antiviral strategies. In this work, we propose a molecular thermodynamic model for predicting the stability of Hepatitis B virus (HBV) capsids either with or without loading nucleic materials. With the key components represented by coarse-grained thermodynamic models, the theoretical predictions are in excellent agreement with experimental data for the formation free energies of empty T4 capsids over a broad range of temperature and ion concentrations. The theoretical model predicts T3/T4 dimorphism also in good agreement with the capsid formation at in vivo and in vitro conditions. In addition, we have studied the stability of the viral particles in response to physiological cellular conditions with the explicit consideration of the hydrophobic association of capsid subunits, electrostatic interactions, molecular excluded volume effects, entropy of mixing, and conformational changes of the biomolecular species. The course-grained model captures the essential features of the HBV nucleocapsid stability revealed by recent experiments.
Thermodynamic database development-modeling and phase diagram calculations in oxide systems
Institute of Scientific and Technical Information of China (English)
Arthur D. Pelton
2006-01-01
The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and optimized data for thousands of compounds and hundreds of multicomponent solutions of solid and liquid metals, oxides, salts, sulfides, etc. The databases are automatically accessed by user-friendly software that calculates complex multiphase equilibria in large multicomponent systems for a wide variety of possible input/output constraints. The databases for solutions have been developed by critical evaluation/optimization of all available phase equilibrium and thermodynamic data. The databases contain parameters of models specifically developed for different types of solutions involving sublattices, ordering, etc. Through the optimization process, model parameters are found which reproduce all thermodynamic and phase equilibrium data within experimental error limits and permit extrapolation into regions of temperature and composition where data are unavailable. The present article focuses on the databases for solid and liquid oxide phases involving 25 elements. A short review of the available databases is presented along with the models used for the molten slag and the solid solutions such as spinel, pyroxene, olivine, monoxide, corundum, etc. The critical evaluation/optimization procedure is outlined using examples from the A12O3-SiO2-CaO-FeO-Fe2O3 system. Sample calculations are presented in which the oxide databases are used in conjunction with the FactSage databases for metallic and other phases. In particular, the use of the FactSage module for the calculation of multicomponent phase diagrams is illustrated.
Coupled thermodynamic and two-phase flow modelling of partially melting crust
Riel, Nicolas; Bouilhol, Pierre; Magni, Valentina; van Hunen, Jeroen; Velic, Mirko
2016-04-01
How magmas are formed, transferred and interact in the lower crust to form mid-crust plutonic belts remain a fundamental question to understand the chemical and mechanical evolution of continents. To assess this question we developed a 2-D two-phase flow code using finite volume method. Our formulation takes into account: (i) an extended Darcy's law for fluid flow with first order temperature- and fluid-content dependency for the host-rock viscosity and silica-dependent viscosity for the fluid, (ii) the heat equation assuming thermal equilibrium for both solid and liquid and temperature-dependent diffusivity, (iii) thermodynamic modelling of stable phases via a dynamic coupling with Perple_X, and (iv) chemical advection of both the solid and liquid composition. To model chemical interactions with the host rock during magma transport, the melt is assumed to be either in thermodynamic equilibrium or in thermodynamic disequilibrium, or as function of these two endmembers. We applied our modelling approach to investigate the behaviour and composition of magma during lower crust melting. Our goal is to better understand the formation of felsic crust through melting, segregation and assimilation of lower crustal lithologies, applied to Archaean systems. Our preliminary results show the ascend of silica-rich magmas is slow, occurring on the timescale of millions of years, and is highly controlled by (i) the melting curve of the protolith and (ii) by its chemical degree of interaction with the host rock. The resulting transferred magmas are in good accordance with observed composition forming the grey gneisses of Archean terranes (i.e SiO2-rich > 62%, Mg# = 40-50, Na2O ~6%, MgO = 0.5-1%).
Canonical Entropy and Phase Transition of Rotating Black Hole
Institute of Scientific and Technical Information of China (English)
ZHAO Ren; WU Yue-Qin; ZHANG Li-Chun
2008-01-01
Recently, the Hawking radiation of a black hole has been studied using the tunnel effect method. The radiation spectrum of a black hole is derived. By discussing the correction to spectrum of the rotating black hole, we obtain the canonical entropy. The derived canonical entropy is equal to the sum of Bekenstein-Hawking entropy and correction term. The correction term near the critical point is different from the one near others. This difference plays an important role in studying the phase transition of the black hole. The black hole thermal capacity diverges at the critical point. However, the canonical entropy is not a complex number at this point. Thus we think that the phase transition created by this critical point is the second order phase transition. The discussed black hole is a five-dimensional Kerr-AdS black hole. We provide a basis for discussing thermodynamic properties of a higher-dimensional rotating black hole.
A reduced thermodynamic model on the formation of the Nansha warm water
Institute of Scientific and Technical Information of China (English)
CAI Shuqun; GAN Zijun; LI Chiwai; LONG Xiaomin; DONG Danpeng
2004-01-01
A reduced vertically integrated upper mixed layer model is set up to numerically study the thermodynamic process of the formation of the "Nansha warm water"(NWW) in the Nansha Islands sea areas in spring. According to the numerical experiments, it is shown that, in spring, the formation of the NWW is mainly due to the sea surface net heat flux and the local weak current strength; the contribution from temperature advection transport and warm water exchange with the outer seas (Sulu Sea or south of Sunda shelf) is very little. In the sea areas where the current is strong, the advection may also play an important role in the temperature field.
Thermodiffusion in Multicomponent Mixtures Thermodynamic, Algebraic, and Neuro-Computing Models
Srinivasan, Seshasai
2013-01-01
Thermodiffusion in Multicomponent Mixtures presents the computational approaches that are employed in the study of thermodiffusion in various types of mixtures, namely, hydrocarbons, polymers, water-alcohol, molten metals, and so forth. We present a detailed formalism of these methods that are based on non-equilibrium thermodynamics or algebraic correlations or principles of the artificial neural network. The book will serve as single complete reference to understand the theoretical derivations of thermodiffusion models and its application to different types of multi-component mixtures. An exhaustive discussion of these is used to give a complete perspective of the principles and the key factors that govern the thermodiffusion process.
Phase diagram determination and thermodynamic modeling of the Cu-Mg-Si system
Zhao J; Zhou J.; Liu S.; Du Y.; Tang S.; Yang Y
2016-01-01
13 ternary Cu-Mg-Si alloys were prepared by means of the powder metallurgy method. Phase equilibria at 500 and 700 oC of the Cu-Mg-Si system were determined using X-ray diffraction analysis (XRD). The existence of 3 ternary compounds in this system was verified: CuMgSi_Sigma (Cu16Mg6Si7), Tau (Cu3Mg2Si), and Laves ((Cu0.8Si0.2)2(Mg0.88Cu0.12)). A thermodynamic modeling for the Cu-Mg-Si system was then conducted on the basis of the experimental data obtained...
Thermodynamic modeling of chemical equilibria in liquid-liquid extraction of lutetium
International Nuclear Information System (INIS)
The extraction equilibrium data of lutetium from sodium succinate solution with Aliquat 336 in benzene is systematically investigated. The aqueous phase metal complexation and polymerization in the organic phase are taken into account in obtaining extraction coefficients, stability constants, hydrolysis constants, solubility product, and extraction constants. A thermodynamic model of the above equilibrium extraction data is developed for use in computer simulation of the extraction process. The correlations are based on chemical mass action principles in which the metal complexation in the aqueous phase, polymerization in the organic phase, precipitation in the aqueous phase, and aqueous phase activity coefficients are considered. Extraction behavior of other lanthanides from a succinate medium is also discussed
Thermal conductivity of tubular nanowire composites based on a thermodynamical model
Lebon, Georgy; Machrafi, Hatim
2015-07-01
A formula for the effective heat conductivity of a nanocomposite with cylindrical nanowire inclusions is derived. Both transversal and longitudinal heating along the wires are investigated. Several effects are examined: the volume fraction and sizes of the nanowires, the type of scattering at the particle-matrix interface and temperature. As illustration, silicon nanowires inclusions in a germanium matrix is considered; the results are shown to be in good agreement with other models and numerical solutions of the Boltzmann transport equation. Our main contribution consists of using extended irreversible thermodynamics to cope with the nano dimensions of the wires.
Thermodynamic model of the magnetocaloric effect near the first-order magnetic phase transitions
Energy Technology Data Exchange (ETDEWEB)
Spichkin, Y.I. [Advanced Magnetic Technologies and Consulting, Ltd., Moscow 115114 (Russian Federation)]. E-mail: spichkin@ndfeb.ru; Tishin, A.M. [Physics Faculty of M.V. Lomonosov Moscow State University, Moscow 119992 (Russian Federation)
2005-04-15
Magnetocaloric effect (MCE) arising in the materials with the first-order magnetic phase transitions (such as heavy rare earth metals, FeRh and GdSiGe alloys, lanthanides) has been considered in the framework of thermodynamic approach. The exchange, magnetoelastic, anisotropic and magnetic energy contributions to the MCE and their temperature dependences were calculated in the vicinity of the first-order transition. It was shown that the model adequately describes the MCE and gives the values of the adiabatic temperature change and isothermal magnetic entropy change, which are in accord with direct experimental measurements. Possible mechanisms of the MCE near the first-order transitions are discussed.
Institute of Scientific and Technical Information of China (English)
CHENG Yan; HU CuiE; ZENG Zhao-Yi; GONG Min; GOU Qing-Quan
2009-01-01
The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high tem-perature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program (GULP). The phonon dispersion curves and the corresponding density of state (PDOS) in this work are consistent with the experimental data and other theoretical results. The transverse optical (TO) and longitudinal optical (LO) mode splitting as well as heat capacity at constant volume Cv and entropy S versus pressure and temperature are also obtained.
Energy Technology Data Exchange (ETDEWEB)
Gonzalez-Perez, Alfredo [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain)], E-mail: alf@usc.es; Ruso, Juan M. [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Romero, Maria J. [Department of Inorganic Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Blanco, Elena [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Prieto, Gerardo [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Sarmiento, Felix [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain)
2005-06-27
Sodium perfluoroalkyl carboxylates (CnFONa) with n = 6, 9, 10 have been studied by conductivity measurements at different temperatures. The Krafft point was determined for C9FONa and C10FONa at the highest concentration studied by measuring the temperature dependence of the specific conductivity. The critical micelle concentration (cmc) and the ionization degree of the micelle ({beta}) were estimated from conductivity vs. molality plots at different temperatures. Using these data and previous results on temperature dependence of cmc and {beta} of sodium perfluoroheptanoate and perfluorooctanoate, different models were applied to obtain the thermodynamic properties of micellization. The results are discussed in terms of alkyl chain length.
Thermodynamic modelling of miscibility in (InAs) x (GaAs)1-x solid solutions
Adhikari, Jhumpa
2013-05-01
Current methods used to model the solution thermodynamics of III-V compound semiconductors involve the use of the valence force field as the molecular model and the regular solution model (with the temperature independent interaction parameter and underlying assumption of random mixing) as the engineering model. In this study, excess free energy models (with three or less adjustable parameters) are investigated to predict the solid-solid miscibility of (InAs) x (GaAs)1- x . The models investigated include the Porter/one-constant Margules (OCM) model, the two-constant Margules (TCM) model and the non-random two liquid (NRTL) model. These models are fit to excess free energy values derived from free energy change of mixing (variation with composition) data available from molecular simulations at different temperatures. The parameters in all the models have been found to be temperature dependent. The coexistence compositions are best predicted by the NRTL model, indicating the need to consider non-random mixing effects present in these solid solutions. The TCM model predicts better equilibrium composition data as compared to the OCM model.
A Molecular Thermodynamic Model for Restricted Swelling Behaviors of Thermo-sensitive Hydrogel☆
Institute of Scientific and Technical Information of China (English)
Cheng Lian; Dongyan Zhi; Shouhong Xu; Honglai Liu
2014-01-01
A molecular thermodynamic model was developed for describing the restricted swelling behavior of a thermo-sensitive hydrogel confined in a limited space. The Gibbs free energy includes two contributions, the contribution of mixing of polymer and solvent calculated by using the lattice model of random polymer solution, and the con-tribution due to the elasticity of polymer network. This model can accurately describe the swel ing behavior of restricted hydrogels under uniaxial and biaxial constraints by using two model parameters. One is the interaction energy parameter between polymer network and solvent, and the other is the size parameter depending on the degree of cross-linking. The calculated results show that the swelling ratio reduces significantly and the phase transition temperature decreases slightly as the restricted degree increases, which agree wel with the experi-mental data.
Thermodynamic modelling of phase equilibria in Al–Ga–P–As system
Indian Academy of Sciences (India)
S Acharya; J P Hajra
2005-04-01
A generalized thermodynamic expression of the liquid Al–Ga–P–As alloys is used in conjunction with the solid solution model in determining the solid–liquid equilibria at 1173 K and 1273 K. The liquid solution model contains thirtyseven parameters. Twentyfour of them pertain to those of the six constituent binaries, twelve refer to the specific ternary interactions. Additionally the liquid solution model also contains a specific quaternary interaction parameter. The latter has been evaluated here based on the experimental data available in the literature. The present research shows an excellent agreement between the derived and experimental values at 1173 K and 1273 K for the system. The article also presents a comparison between the evaluated values with those based on the regular solution model for the liquid alloys.
Model calculations of thermodynamic functions of crystallization of Co-B amorphous alloys
International Nuclear Information System (INIS)
A model of perfectly associated solution is used for the approximation of the properties of metal melts. The calculation programs are prepared for modelling thermodynamic properties of solutions on the basis of the model of perfectly associated solution, which programs can enable optimizational calculation relying on the results of several series of experiments. Co-B liquid alloys are modelled using all available in the literature experimental data. Estimated values ΔcrH = 10 kJ/mol; ΔcrS = -2 J/(K mol); ΔcrG = -9 kJ/mol are obtained for the crystallization of amorphous Co0.815B0.185 alloy. The calculated value of amorphous alloy crystallization enthalpy is compared with the literature data. 17 refs., 1 tab
Lanzetta, F; Baucour, P
2016-01-01
Different economical configurations, due for instance to the relative cost of the fuel it consumes, can push a heat engine into operating whether at maximum efficiency or at maximum power produced. Any relevant design of such system hence needs to be based, at least partly, on the knowledge of its specific "power vs. efficiency" characteristic curve. However, even when a simple model is used to describe the engine, obtained for example thanks to Finite Dimensions Thermodynamics, such characteristic curve is often difficult to obtain and takes an explicit form only for the simplest of these models. When more realistic models are considered, including complex internal subsystems or processes, an explicit expression for this curve is practically impossible to obtain. In this paper, we propose to use the called Graham's scan algorithm in order to directly obtain the power vs. efficiency curve of a realistic Stirling engine model, which includes heat leakage, regenerator effectiveness, as well as internal and exte...
Quality by design--thermodynamic modelling of chromatographic separation of proteins.
Mollerup, Jørgen M; Hansen, Thomas Budde; Kidal, Steffen; Staby, Arne
2008-01-11
A desired goal of the PAT framework is to design and develop well-understood processes that will consistently ensure a predefined quality at the end of the manufacturing process. Such procedures would be consistent with the basic tenet of quality by design and could reduce risks to quality and regulatory concerns while improving efficiency. To support a more in-depth understanding of the design and development of a chromatographic purification process the paper discusses the general thermodynamic principles of ligand-binding and models of multi-component adsorption in ion-exchange and hydrophobic chromatography. The parameters in the models are easy to determine and have a well-defined physical significance. Examples demonstrate how the model parameters can be determined from experimental data and in order to validate the model, simulated chromatograms are compared to the corresponding experimental chromatograms. Finally it is demonstrated how a simulation can be used to explain an aberration.
Tomar, Dheeraj S; Weber, Valéry; Pettitt, B Montgomery; Asthagiri, D
2014-04-17
The hydration thermodynamics of the amino acid X relative to the reference G (glycine) or the hydration thermodynamics of a small-molecule analog of the side chain of X is often used to model the contribution of X to protein stability and solution thermodynamics. We consider the reasons for successes and limitations of this approach by calculating and comparing the conditional excess free energy, enthalpy, and entropy of hydration of the isoleucine side chain in zwitterionic isoleucine, in extended penta-peptides, and in helical deca-peptides. Butane in gauche conformation serves as a small-molecule analog for the isoleucine side chain. Parsing the hydrophobic and hydrophilic contributions to hydration for the side chain shows that both of these aspects of hydration are context-sensitive. Furthermore, analyzing the solute-solvent interaction contribution to the conditional excess enthalpy of the side chain shows that what is nominally considered a property of the side chain includes entirely nonobvious contributions of the background. The context-sensitivity of hydrophobic and hydrophilic hydration and the conflation of background contributions with energetics attributed to the side chain limit the ability of a single scaling factor, such as the fractional solvent exposure of the group in the protein, to map the component energetic contributions of the model-compound data to their value in the protein. But ignoring the origin of cancellations in the underlying components the group-transfer model may appear to provide a reasonable estimate of the free energy for a given error tolerance.
Revisiting the thermodynamic modelling of type I gas-hydroquinone clathrates.
Conde, M M; Torré, J P; Miqueu, C
2016-04-21
Under specific pressure and temperature conditions, certain gaseous species can be engaged in a host lattice of hydroquinone molecules, forming a supramolecular entity called a gas hydroquinone clathrate. This study is devoted to the thermodynamic modelling of type I hydroquinone clathrates. The gases considered in this work are argon, krypton, xenon, methane, nitrogen, oxygen and hydrogen sulphide. The basic van der Waals and Platteeuw model, which is, for example, not able to predict well the phase equilibrium properties of such clathrates at high temperature, is modified and extended by considering first the solubility of the guest in solid HQ and then the mutual interactions between the gaseous molecules inside the clathrate structure (i.e. guest-guest interactions). Other improvements of the basic theory, such as the choice of the reference state, are proposed, and a unique set of thermodynamic parameters valid for all the studied guests are finally calculated. Very good agreement is obtained between the model predictions and the experimental data available in the literature. Our results clearly demonstrate that the highest level of theory is necessary to describe well both the triphasic equilibrium line (where the HQ clathrate, the native hydroquinone HQα and the gas coexist), the occupancy of the guest in the clathrate, and the intercalation enthalpy.
Thermodynamic model for glass forming ability of ternary metallic glass systems
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
The thermodynamic model of multicomponent chemical short range order (MCSRO) was established in order to evaluate the glass forming ability (GFA) of ternary alloys. Comprehensive numerical calculations using MSCRO software were conducted to obtain the composition dependence of the MCSRO undercooling in Zr-Ni-Cu, Zr-Si-Cu and Pd-Si-Cu ternary systems. By the MCSRO undercooling principle, the composition range of Zr-Ni-Cu system with optimum GFA is determined to be 62.5～75Zr, 5～20Cu, 12.5～25Ni (n(Ni)/n(Cu)=1～5). The TTT curves of Zr-Ni-Cu system were also calculated based on the MCSRO model. The critical cooling rates for Zr-based alloy with deep MSCRO undercooling are estimated to be as low as 100?K/s, which is consistent with the practical cooling rate in the preparation of Zr-based bulk metallic glass (BMG). The calculation also illustrates that the easy glass forming systems such as Pd-based alloys exhibit an extraordinary deep MCSRO undercooling. It is shown that the thermodynamic model of MCSRO provides an effective method for the alloy designing of BMG.
Response of an ocean general circulation model to wind and thermodynamic forcings
Indian Academy of Sciences (India)
A Chakraborty; H C Upadhyaya; O P Sharma
2000-09-01
The stretched-coordinate ocean general circulation model has been designed to study the observed variability due to wind and thermodynamic forcings. The model domain extends from 60°N to 60°S and cyclically continuous in the longitudinal direction. The horizontal resolution is 5° × 5° and 9 discrete vertical levels. First a spin-up experiment has been done with ECMWF-AMIP 1979 January mean fields. The wind stress, ambient atmospheric temperature, evaporation and precipitation have been used in order to derive mechanical and thermodynamical surface forcings. Next, the experiment has been extended for another 30 years (3 cycles each of 10 year period) with varying surface boundary conditions (from January 1979 to December 1988 of ECMWF-AMIP monthly fields for each cycle) along with 120 years extended spin-up control run's results as initial conditions. The results presented here are for the last 10 years simulations. The preliminary results of this experiment show that the model is capable of simulating some of the general features and the pattern of interannual variability of the ocean.
Thermodynamic constitutive model for load-biased thermal cycling test of shape memory alloy
Energy Technology Data Exchange (ETDEWEB)
Young, Sung, E-mail: ysy@kut.ac.kr [Korea University of Technology and Education, Chonan (Korea, Republic of); Nam, Tae-Hyun, E-mail: tahynam@gnu.ac.kr [School of Materials Science and Engineering and ERI, Gyeongsang National University, 900 Gazwadong, Jinju, Gyeongnam 660-701 (Korea, Republic of)
2013-12-15
Graphical abstract: - Highlights: • Thermodynamic calculation model for martensitic transformation of shape memory alloy was proposed. • Evolution of the self-accommodation was considered independently by a rate-dependent kinetic equation. • Finite element calculation was conducted for B2–B19′ transformation of Ti–44.5Ni–5Cu–0.5 V (at.%). • Three-dimensional numerical results predict the macroscopic strain under bias loading accurately. - Abstract: This paper presents a three-dimensional calculation model for martensitic phase transformation of shape memory alloy. Constitutive model based on thermodynamic theory was provided. The average behavior was accounted for by considering the volume fraction of each martensitic variant in the material. Evolution of the volume fraction of each variant was determined by a rate-dependent kinetic equation. We assumed that nucleation rate is faster for the self-accommodation than for the stress-induced variants. Three-dimensional finite element analysis was conducted and the results were compared with the experimental data of Ti–44.5Ni–5Cu–0.5 V (at.%) alloy under bias loading.
A thermodynamic re-modeling of the Co-Fe-Gd system
Institute of Scientific and Technical Information of China (English)
WANG Wei; GUO Cuiping; LI Changrong; DU Zhenmin
2012-01-01
The Fe-Gd and Co-Fe-Gd systems were optimized by means of the CALPHAD (CALculation of PHAse Diagram) technique.The solution phases,liquid,bcc,fcc and hcp,were described by the substitutional solution model.For the Fe-Gd system,the compounds Fe23Gd6,Fe3Gd and Fe2Gd with no solubility ranges were treated as stoichiometric compounds.According to the CaCu5-type structure of the intermetallic compounds Fe17Gd2,it was reasonable to adopt a three-sulattice model (Fe2,Gd)Gd2Fe15 in the Fe-Gd system,and this model was also adopted as (C02,Fe2,Gd)(Co2,Gd)2 (Co,Fe)15 to describe the compounds (Co,Fe)17Gd2 and (Co,Fe)5Gd in the Co-Fe-Gd ternary system.The other compounds were treated as the line compounds (Co,Fe)mGdn and no ternary compound had been reported in the Co-Fe-Gd system.The thermodynamic description of the Co-Fe and Co-Gd system were taken from literatures.A self-consistent thermodynamic description of the Co-Fe-Gd system was obtained.
Latent Heating Retrieval from TRMM Observations Using a Simplified Thermodynamic Model
Grecu, Mircea; Olson, William S.
2003-01-01
A procedure for the retrieval of hydrometeor latent heating from TRMM active and passive observations is presented. The procedure is based on current methods for estimating multiple-species hydrometeor profiles from TRMM observations. The species include: cloud water, cloud ice, rain, and graupel (or snow). A three-dimensional wind field is prescribed based on the retrieved hydrometeor profiles, and, assuming a steady-state, the sources and sinks in the hydrometeor conservation equations are determined. Then, the momentum and thermodynamic equations, in which the heating and cooling are derived from the hydrometeor sources and sinks, are integrated one step forward in time. The hydrometeor sources and sinks are reevaluated based on the new wind field, and the momentum and thermodynamic equations are integrated one more step. The reevalution-integration process is repeated until a steady state is reached. The procedure is tested using cloud model simulations. Cloud-model derived fields are used to synthesize TRMM observations, from which hydrometeor profiles are derived. The procedure is applied to the retrieved hydrometeor profiles, and the latent heating estimates are compared to the actual latent heating produced by the cloud model. Examples of procedure's applications to real TRMM data are also provided.
International Nuclear Information System (INIS)
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 U1-yAmyO2+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, U1-yAmyO2+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)
International Nuclear Information System (INIS)
The report on tools and data for the geochemical modeling covers the following issues: experimental methods and theoretical models, design of a thermodynamic model for reduced sulfur species, thermodynamic models for background salts, tools for the uncertainty and sensitivity analyses of geochemical equilibrium modeling.
A Hamiltonian approach to Thermodynamics
Baldiotti, M C; Molina, C
2016-01-01
In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed ontop of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac's theory of constrained systems is extensively used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases.
International Nuclear Information System (INIS)
The isolation capacity of a repository system for radionuclides is described by geochemical modeling. The models for interpretation of experimental findings and for long-term extrapolation of experimental results are based on thermodynamic approaches. The geochemical models include dissolution reactions of waste forms, the evolution of the geochemical milieu, interactions of radionuclides with constituents of the groundwater (brines) and the precipitation of new solid phases. Reliable thermodynamic data, understanding of radionuclide complexation in aqueous multi-electrolyte solutions at the relevant ionic strength and knowledge on the formation of pure and mixed solids and on sorption processes are urgently needed for such model calculations. (author)
Population, Migration, Living Standard and Social Pressure: A Modeling Approach from Thermodynamics
Jing Chen
2013-01-01
Human societies are complex thermodynamic systems. It is natural to ask to what extent results obtained from simple thermodynamic systems can be extended to provide insights into more complex thermodynamic systems. We apply some simple results from thermodynamics to examine relations among population size, migration patterns, living standard, space, social pressure, and cost to raise children. The result shows that at low levels of living standard, increasing living standard will increase the...
Thermodynamic modeling of a hybrid solar gas-turbine power plant
International Nuclear Information System (INIS)
Highlights: • A complete analytical model for a hybrid solar driven gas-turbine plant is presented. • Each subsystem is modeled: combustion chamber, solar collector, and gas turbine. • Main irreversibility losses for the subsystems are accounted. • The model validation by comparing with real prototype plants is very satisfactory. • The output records are analyzed with respect the main losses parameters, and the temperature and pressure ratios. - Abstract: A thermodynamic model for a hybrid solar gas-turbine power plant is presented. All the subsystems of the plant are modeled, taking into account the most important losses sources: those coming from heat losses in the solar subsystem, those in the combustion chamber, those associated to the Brayton cycle, and those heat losses in the heat exchangers connecting subsystems. Analytical expressions for the overall plant efficiency and its power output are obtained in a general form, for whichever solar share: from the pure combustion mode when solar irradiance is null or small, to the eventual case in which only solar heat input would be enough to ensure that the working fluid reaches the turbine inlet temperature. The gas-turbine model is validated by direct comparison of the model predictions with the output parameters of a commercial turbine. Results are very promising. The real parameters of an existing experimental thermosolar plant are considered and its performance records in stationary irradiance conditions are obtained. A sensitivity analysis of the influence of several turbine losses is performed: recuperator, turbine, compressor, and pressure losses. Finally, the influence of the pressure and temperature ratios on the overall plant efficiency and the fuel conversion rate is discussed. This kind of thermodynamic analysis is necessary in order to design efficient as well as commercially interesting new generations of plants of this type
Thermodynamic Modelling of Fe-Cr-Ni-Spinel Formation at the Light-Water Reactor Conditions
Energy Technology Data Exchange (ETDEWEB)
Kurepin, V.A.; Kulik, D.A.; Hitpold, A.; Nicolet, M
2002-03-01
In the light water reactors (LWR), the neutron activation and transport of corrosion products is of concern in the context of minimizing the radiation doses received by the personnel during maintenance works. A practically useful model for transport and deposition of the stainless steel corrosion products in LWR can only be based on an improved understanding of chemical processes, in particular, on the attainment of equilibrium in this hydrothermal system, which can be described by means of a thermodynamic solid-solution -aqueous-solution (SSAS) model. In this contribution, a new thermodynamic model for a Fe-Cr-Ni multi-component spinel solid solutions was developed that considers thermodynamic consequences of cation interactions in both spinel sub-Iattices. The obtained standard thermodynamic properties of two ferrite and two chromite end-members and their mixing parameters at 90 bar pressure and 290 *c temperature predict a large miscibility gap between (Fe,Ni) chromite and (Fe,Ni) ferrite phases. Together with the SUPCRT92-98 thermo- dynamic database for aqueous species, the 'spinel' thermodynamic dataset was applied to modeling oxidation of austenitic stainless steel in hydrothermal water at 290*C and 90 bar using the Gibbs energy minimization (GEM) algorithm, implemented in the GEMS-PSI code. Firstly, the equilibrium compositions of steel oxidation products were modelIed as function of oxygen fugacity .fO{sub 2} by incremental additions of O{sub 2} in H{sub 2}O-free system Cr-Fe- Ni-O. Secondly, oxidation of corrosion products in the Fe-Cr-Ni-O-H aquatic system was modelIed at different initial solid/water ratios. It is demonstrated that in the transition region from hydrogen regime to oxygen regime, the most significant changes in composition of two spinel-oxide phases (chromite and ferrite) and hematite must take place. Under more reduced conditions, the Fe-rich ferrite (magnetite) and Ni-poor chromite phases co-exist at equilibrium with a metal Ni
On the Dynamics of the Ensemble of Particles in the Thermodynamic Model of Gravity
Gogberashvili, Merab
2013-01-01
Within the thermodynamic model of gravity the dark energy is identified with the energy of collective gravitational interactions of all particles in the universe, which is missing in the standard treatments. For the model-universe we estimate the radiation, baryon and dark energy densities and obtain the values which are close to the current observations. It is shown that total gravitational potential of a particle from the world ensemble is a scale dependent quantity and its value is twice of Newtonian potential. Then the Einstein-Infeld-Hoffmann approximation to general relativity was used to show that the acceleration of a particle from the world ensemble can be considered as a relative quantity when the universe is described by the flat cosmological model.
A statistic-thermodynamic model for the DOM degradation in the estuary
Zheng, Quanan; Chen, Qin; Zhao, Haihong; Shi, Jiuxin; Cao, Yong; Wang, Dan
2008-03-01
This study aims to clarify the role of dissolved salts playing in the degradation process of terrestrial dissolved organic matter (DOM) at a scale of molecular movement. The molecular thermal movement is perpetual motion. In a multi-molecular system, this random motion also causes collision between the molecules. Seawater is a multi-molecular system consisting from water, salt, and terrestrial DOM molecules. This study attributes the DOM degradation in the estuary to the inelastic collision of DOM molecule with charged salt ions. From statistic-thermodynamic theories of molecular collision, the DOM degradation model and the DOM distribution model are derived. The models are validated by the field observations and satellite data. Thus, we conclude that the inelastic collision between the terrestrial DOM molecules and dissolved salt ions in seawater is a decisive dynamic mechanism for rapid loss of terrestrial DOM.
Determination and modeling of the thermodynamic properties of liquid calcium–antimony alloys
International Nuclear Information System (INIS)
The thermodynamic properties of Ca–Sb alloys were determined by emf measurements in a cell configured as Ca(s)|CaF2|Ca–Sb over the temperature range 550–830 °C. Activity coefficients of Ca and Sb, enthalpy, Gibbs free energy, and entropy of mixing of Ca–Sb alloys were calculated for xCa 2 associate, and the molecular interaction volume model (MIVM). For the first time, the MIVM was used successfully to model the activity coefficients of a system with high-melting intermetallics, reducing the number of fitting parameters necessary from 5 (regular associated model) to 2 (MIVM). From the interaction parameters optimized by fitting at 800 °C, the activity coefficient of Ca was predicted at 650 °C, with an average error of less than 0.6% in the emf value.
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
Radiative fluxes are of primary importance in the energy and mass balance of the sea-ice cover. Various parameterizations of the radiative fluxes are studied in a thermodynamic sea-ice model. Model outputs of the surface radiative and heat fluxes and mass balance are compared with observations. The contribution of short-wave radiation is limited to a long part of winter. Therefore, simple schemes are often sufficient. Errors in estimations of the short-wave radiation are due mainly to cloud effects and occasionally to multi-reflection between surface and ice crystals in the air. The long-wave radiation plays an important role in the ice surface heat and mass balance during most part of a winter. The effect of clouds on the accuracy of the simple radiative schemes is critical, which needs further attention. In general, the accuracy of an ice model depends on that of the radiative fluxes.
Molecular Thermodynamic Modeling of Reverse Micelles and Water-in-Oil Microemulsions.
Lukanov, Boris; Firoozabadi, Abbas
2016-04-01
Surfactant aggregation plays an important role in a variety of chemical and biological nanoscale processes. On a larger scale, using small amounts of amphiphiles compared to large volumes of bulk-phase modifiers can improve the efficiency and reduce the environmental impact of many chemical and industrial processes. To model ternary mixtures of polar, nonpolar, and amphiphilic molecules, we develop a molecular thermodynamic theory for polydisperse water-in-oil (W/O) droplet-type microemulsions and reverse micelles based on global minimization of the Gibbs free energy of the system. The incorporation of size polydispersity into the theoretical formulation has a significant effect on the Gibbs free energy landscape and allows us to accurately predict micelle size distributions and micelle size variation with composition. Results are presented for two sample ionic surfactant/water/oil systems and compared with experimental data. By predicting the structural and compositional characteristics of w/o microemulsions, the molecular thermodynamic approach provides an important bridge between the modeling of ternary systems at the molecular and the macroscopic level. PMID:26919199
Thermodynamic and kinetic model of reforming coke-oven gas with steam
International Nuclear Information System (INIS)
The experiments of reforming the methane of coke-oven gas with steam were performed. The effects of the thermodynamic factors, such as the H2O/CH4 ratio, the conversion temperature (T) of methane and the reaction time (t), on the methane conversion rate have been investigated. The experimental results show that the H2O/CH4 ratio within the range of 1.1-1.3 and the temperature 1223-1273 K are the reasonable thermodynamic conditions for methane conversion. A methane conversion of more than 95% can be achieved when the H2O/CH4 ratio is 1.2, the conversion temperature is above 1223 K and the conversion time is up to 15 s respectively. In additional, kinetic data of different reaction conditions were measured, and a dynamic model of methane conversion was proposed and verified. All results demonstrated that the results of the dynamic models agree well with the experiments, of which the deviation is less than 1.5%.
Thermodynamic and kinetic model of reforming coke-oven gas with steam
Energy Technology Data Exchange (ETDEWEB)
Zhang, Jiayuan; Zhang, Xiaohui; Chen, Zhuo; Li, Li [School of Energy Science and Engineering, Central South University, Changsha, 932 South Lushan Rd, Hunan 410083 (China)
2010-07-15
The experiments of reforming the methane of coke-oven gas with steam were performed. The effects of the thermodynamic factors, such as the H{sub 2}O/CH{sub 4} ratio, the conversion temperature (T) of methane and the reaction time (t), on the methane conversion rate have been investigated. The experimental results show that the H{sub 2}O/CH{sub 4} ratio within the range of 1.1-1.3 and the temperature 1223-1273 K are the reasonable thermodynamic conditions for methane conversion. A methane conversion of more than 95% can be achieved when the H{sub 2}O/CH{sub 4} ratio is 1.2, the conversion temperature is above 1223 K and the conversion time is up to 15 s respectively. In additional, kinetic data of different reaction conditions were measured, and a dynamic model of methane conversion was proposed and verified. All results demonstrated that the results of the dynamic models agree well with the experiments, of which the deviation is less than 1.5%. (author)
International Nuclear Information System (INIS)
Nanostructured, low temperature bainitic steels with remarkable combination of ultimate tensile strength of about 2.5 GPa and high uniform elongation have been developed in the recent decade. To reduce the production cost of these steels, two chemical compositions were designed by using a thermodynamic model which was developed in Cambridge University by Bhadeshia. To attain optimum mechanical properties, the designed steels were transformed isothermally at the temperature range of 200-300 deg. C for different times. The optimum times for each temperature were estimated by evaluation of hardness and XRD results. The measurements of tensile properties and the fracture surface examination by scanning electron microscopy indicated that by modification of chemical composition the cost production of steel not only reduces, but also the mechanical properties particularly total elongation enhances slightly. The results of this study suggest that by using a thermodynamic model and without try and error it is possible to design a new steel with remarkable combination of mechanical properties.
A thermodynamic approach to model the caloric properties of semicrystalline polymers
Lion, Alexander; Johlitz, Michael
2016-05-01
It is well known that the crystallisation and melting behaviour of semicrystalline polymers depends in a pronounced manner on the temperature history. If the polymer is in the liquid state above the melting point, and the temperature is reduced to a level below the glass transition, the final degree of crystallinity, the amount of the rigid amorphous phase and the configurational state of the mobile amorphous phase strongly depend on the cooling rate. If the temperature is increased afterwards, the extents of cold crystallisation and melting are functions of the heating rate. Since crystalline and amorphous phases exhibit different densities, the specific volume depends also on the temperature history. In this article, a thermodynamically based phenomenological approach is developed which allows for the constitutive representation of these phenomena in the time domain. The degree of crystallinity and the configuration of the amorphous phase are represented by two internal state variables whose evolution equations are formulated under consideration of the second law of thermodynamics. The model for the specific Gibbs free energy takes the chemical potentials of the different phases and the mixture entropy into account. For simplification, it is assumed that the amount of the rigid amorphous phase is proportional to the degree of crystallinity. An essential outcome of the model is an equation in closed form for the equilibrium degree of crystallinity in dependence on pressure and temperature. Numerical simulations demonstrate that the process dependences of crystallisation and melting under consideration of the glass transition are represented.
Nathoo, Jeeten; Randall, Dyllon Garth
2016-01-01
Membrane distillation (MD) could be applicable in zero liquid discharge applications. This is due to the fact that MD is applicable at high salinity ranges which are generally outside the scope of reverse osmosis (RO) applications, although this requires proper management of precipitating salts to avoid membrane fouling. One way of managing these salts is with MD crystallisation (MDC). This paper focuses on the applicability of MDC for the treatment of mining wastewater by thermodynamically modelling the aqueous chemistry of the process at different temperatures. The paper is based on the typical brine generated from an RO process in the South African coal mining industry and investigates the effect water recovery and operating temperature have on the salts that are predicted to crystallise out, the sequence in which they will crystallise out and purities as a function of the water recovery. The study confirmed the efficacy of using thermodynamic modelling as a tool for investigating and predicting the crystallisation aspects of the MDC process. The key finding from this work was that, for an MDC process, a purer product can be obtained at higher operating temperatures and recoveries because of the inverse solubility of calcium sulphate. PMID:26877038
A Thermodynamically-consistent FBA-based Approach to Biogeochemical Reaction Modeling
Shapiro, B.; Jin, Q.
2015-12-01
Microbial rates are critical to understanding biogeochemical processes in natural environments. Recently, flux balance analysis (FBA) has been applied to predict microbial rates in aquifers and other settings. FBA is a genome-scale constraint-based modeling approach that computes metabolic rates and other phenotypes of microorganisms. This approach requires a prior knowledge of substrate uptake rates, which is not available for most natural microbes. Here we propose to constrain substrate uptake rates on the basis of microbial kinetics. Specifically, we calculate rates of respiration (and fermentation) using a revised Monod equation; this equation accounts for both the kinetics and thermodynamics of microbial catabolism. Substrate uptake rates are then computed from the rates of respiration, and applied to FBA to predict rates of microbial growth. We implemented this method by linking two software tools, PHREEQC and COBRA Toolbox. We applied this method to acetotrophic methanogenesis by Methanosarcina barkeri, and compared the simulation results to previous laboratory observations. The new method constrains acetate uptake by accounting for the kinetics and thermodynamics of methanogenesis, and predicted well the observations of previous experiments. In comparison, traditional methods of dynamic-FBA constrain acetate uptake on the basis of enzyme kinetics, and failed to reproduce the experimental results. These results show that microbial rate laws may provide a better constraint than enzyme kinetics for applying FBA to biogeochemical reaction modeling.
Thermodynamic model of social influence on two-dimensional square lattice: Case for two features
Genzor, Jozef; Bužek, Vladimír; Gendiar, Andrej
2015-02-01
We propose a thermodynamic multi-state spin model in order to describe equilibrial behavior of a society. Our model is inspired by the Axelrod model used in social network studies. In the framework of the statistical mechanics language, we analyze phase transitions of our model, in which the spin interaction J is interpreted as a mutual communication among individuals forming a society. The thermal fluctuations introduce a noise T into the communication, which suppresses long-range correlations. Below a certain phase transition point Tt, large-scale clusters of the individuals, who share a specific dominant property, are formed. The measure of the cluster sizes is an order parameter after spontaneous symmetry breaking. By means of the Corner transfer matrix renormalization group algorithm, we treat our model in the thermodynamic limit and classify the phase transitions with respect to inherent degrees of freedom. Each individual is chosen to possess two independent features f = 2 and each feature can assume one of q traits (e.g. interests). Hence, each individual is described by q2 degrees of freedom. A single first-order phase transition is detected in our model if q > 2, whereas two distinct continuous phase transitions are found if q = 2 only. Evaluating the free energy, order parameters, specific heat, and the entanglement von Neumann entropy, we classify the phase transitions Tt(q) in detail. The permanent existence of the ordered phase (the large-scale cluster formation with a non-zero order parameter) is conjectured below a non-zero transition point Tt(q) ≈ 0.5 in the asymptotic regime q → ∞.
Models of thermodynamic and transport properties of POE VG68 and R410A/POE VG68 mixture
Institute of Scientific and Technical Information of China (English)
2008-01-01
The thermodynamic properties of a refrigerantoil mixture are the foundation to predict the performance of air-conditioning and refrigeration systems and to evaluate the influence of oil on heat transfer and pressure drop.Models of the thermodynamic and transport properties of POE VG68 and R410A/POE VG68 mixture were provided based on the analysis of state-of-the-art correlations.New models were developed by modifying the coefficients in existing correlations with multiple regression method according to experimental data.The maximum deviation of the predicted values of these models to the experimental data is within 5%.These models can be used for R410A/POE VG68 to obtain accurate and reliable thermodynamic and transport parameters to evaluate the influence of POE VG68 on the performance of an R410A air-conditioning and refrigeration system.
Canonical cortical circuits: current evidence and theoretical implications
Directory of Open Access Journals (Sweden)
Capone F
2016-04-01
Full Text Available Fioravante Capone,1,2 Matteo Paolucci,1,2 Federica Assenza,1,2 Nicoletta Brunelli,1,2 Lorenzo Ricci,1,2 Lucia Florio,1,2 Vincenzo Di Lazzaro1,2 1Unit of Neurology, Neurophysiology, Neurobiology, Department of Medicine, Università Campus Bio-Medico di Roma, Rome, Italy; 2Fondazione Alberto Sordi – Research Institute for Aging, Rome, ItalyAbstract: Neurophysiological and neuroanatomical studies have found that the same basic structural and functional organization of neuronal circuits exists throughout the cortex. This kind of cortical organization, termed canonical circuit, has been functionally demonstrated primarily by studies involving visual striate cortex, and then, the concept has been extended to different cortical areas. In brief, the canonical circuit is composed of superficial pyramidal neurons of layers II/III receiving different inputs and deep pyramidal neurons of layer V that are responsible for cortex output. Superficial and deep pyramidal neurons are reciprocally connected, and inhibitory interneurons participate in modulating the activity of the circuit. The main intuition of this model is that the entire cortical network could be modeled as the repetition of relatively simple modules composed of relatively few types of excitatory and inhibitory, highly interconnected neurons. We will review the origin and the application of the canonical cortical circuit model in the six sections of this paper. The first section (The origins of the concept of canonical circuit: the cat visual cortex reviews the experiments performed in the cat visual cortex, from the origin of the concept of canonical circuit to the most recent developments in the modelization of cortex. The second (The canonical circuit in neocortex and third (Toward a canonical circuit in agranular cortex sections try to extend the concept of canonical circuit to other cortical areas, providing some significant examples of circuit functioning in different cytoarchitectonic
Canonical quantization of constrained systems
Energy Technology Data Exchange (ETDEWEB)
Bouzas, A.; Epele, L.N.; Fanchiotti, H.; Canal, C.A.G. (Laboratorio de Fisica Teorica, Departamento de Fisica, Universidad Nacional de La Plata, Casilla de Correo No. 67, 1900 La Plata, Argentina (AR))
1990-07-01
The consideration of first-class constraints together with gauge conditions as a set of second-class constraints in a given system is shown to be incorrect when carrying out its canonical quantization.
Energy Technology Data Exchange (ETDEWEB)
Li, Yulan; Hu, Shenyang Y.; Sun, Xin; Khaleel, Mohammad A.
2011-06-15
Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubble evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink
Similarity between quantum mechanics and thermodynamics: entropy, temperature, and Carnot cycle.
Abe, Sumiyoshi; Okuyama, Shinji
2011-02-01
The similarity between quantum mechanics and thermodynamics is discussed. It is found that if the Clausius equality is imposed on the Shannon entropy and the analog of the quantity of heat, then the value of the Shannon entropy comes to formally coincide with that of the von Neumann entropy of the canonical density matrix, and pure-state quantum mechanics apparently transmutes into quantum thermodynamics. The corresponding quantum Carnot cycle of a simple two-state model of a particle confined in a one-dimensional infinite potential well is studied, and its efficiency is shown to be identical to the classical one.
Tiwari, Shashi Kant; Agarwal, Swati; Seth, Brashket; Yadav, Anuradha; Nair, Saumya; Bhatnagar, Priyanka; Karmakar, Madhumita; Kumari, Manisha; Chauhan, Lalit Kumar Singh; Patel, Devendra Kumar; Srivastava, Vikas; Singh, Dhirendra; Gupta, Shailendra Kumar; Tripathi, Anurag; Chaturvedi, Rajnish Kumar; Gupta, Kailash Chand
2014-01-28
Neurogenesis, a process of generation of new neurons, is reported to be reduced in several neurodegenerative disorders including Alzheimer's disease (AD). Induction of neurogenesis by targeting endogenous neural stem cells (NSC) could be a promising therapeutic approach to such diseases by influencing the brain self-regenerative capacity. Curcumin, a neuroprotective agent, has poor brain bioavailability. Herein, we report that curcumin-encapsulated PLGA nanoparticles (Cur-PLGA-NPs) potently induce NSC proliferation and neuronal differentiation in vitro and in the hippocampus and subventricular zone of adult rats, as compared to uncoated bulk curcumin. Cur-PLGA-NPs induce neurogenesis by internalization into the hippocampal NSC. Cur-PLGA-NPs significantly increase expression of genes involved in cell proliferation (reelin, nestin, and Pax6) and neuronal differentiation (neurogenin, neuroD1, neuregulin, neuroligin, and Stat3). Curcumin nanoparticles increase neuronal differentiation by activating the Wnt/β-catenin pathway, involved in regulation of neurogenesis. These nanoparticles caused enhanced nuclear translocation of β-catenin, decreased GSK-3β levels, and increased promoter activity of the TCF/LEF and cyclin-D1. Pharmacological and siRNA-mediated genetic inhibition of the Wnt pathway blocked neurogenesis-stimulating effects of curcumin. These nanoparticles reverse learning and memory impairments in an amyloid beta induced rat model of AD-like phenotypes, by inducing neurogenesis. In silico molecular docking studies suggest that curcumin interacts with Wif-1, Dkk, and GSK-3β. These results suggest that curcumin nanoparticles induce adult neurogenesis through activation of the canonical Wnt/β-catenin pathway and may offer a therapeutic approach to treating neurodegenerative diseases such as AD, by enhancing a brain self-repair mechanism. PMID:24467380
Thermodynamics of the two-dimensional XY model from functional renormalization
Jakubczyk, Pawel
2016-01-01
We solve the nonperturbative renormalization-group flow equations for the two-dimensional XY model at the truncation level of the (complete) second-order derivative expansion. We compute the thermodynamic properties in the high-temperature phase and compare the non-universal features specific to the XY model with results from Monte Carlo simulations. In particular, we study the position and magnitude of the specific heat peak as a function of temperature. The obtained results compare well with Monte Carlo simulations. We additionally gauge the accuracy of simplified nonperturbative renormalization-group treatments relying on $\\phi^4$-type truncations. Our computation indicates that such an approximation is insufficient in the high-$T$ phase and a correct analysis of the specific heat profile requires account of an infinite number of interaction vertices.
Exact thermodynamics and phase diagram of integrable t-J model with chiral interaction
Tavares, T. S.; Ribeiro, G. A. P.
2016-09-01
We study the phase diagram and finite temperature properties of an integrable generalization of the one-dimensional super-symmetric t-J model containing interactions explicitly breaking parity-time reversal (PT) symmetries. To this purpose, we apply the quantum transfer matrix method which results in a finite set of non-linear integral equations. We obtain numerical solutions to these equations leading to results for thermodynamic quantities as a function of temperature, magnetic field, particle density and staggering parameter. Studying the maxima lines of entropy at low but non zero temperature reveals the phase diagram of the model. There are ten different phases which we may classify in terms of the qualitative behaviour of auxiliary functions, closely related to the dressed energy functions.
Iacovino, Kayla
2015-12-01
Volcanic plumbing systems are the pathways through which volatiles are exchanged between the deep Earth and the atmosphere. The interplay of a multitude of processes occurring at various depths in the system dictates the composition and quantity of gas eventually erupted through volcanic vents. Here, a model is presented as a framework for interpreting surface volcanic gas measurements in terms of subsurface degassing processes occurring throughout a volcanic plumbing system. The model considers all possible sources of fluid from multiple depths, including degassing of dissolved volatiles during crystallization and/or decompression as recorded in melt inclusions plus any co-existing fluid phase present in a magma reservoir. The former is achieved by differencing melt inclusion volatile contents between groups of melt inclusions saturated at discrete depths. The latter is calculated using a thermodynamic model, which computes the composition of a C-O-H-S fluid in equilibrium with a melt given a minimum of five thermodynamic parameters commonly known for natural systems (T, P, fO2, either fH2 or one parameter for H2O, and either fS2 or one parameter for CO2). The calculated fluids are thermodynamically decompressed and run through a mixing model, which finds all possible mixtures of subsurface fluid that match the chemistry of surface gas within ±2.0 mol%. The method is applied to Mount Erebus (Antarctica), an active, intraplate volcano whose gas emissions, which emanate from an active phonolitic lava lake, have been well quantified by FTIR, UV spectroscopy, and multi-gas sensors over the last several decades. In addition, a well-characterized suite of lavas and melt inclusions, and petrological interpretations thereof, represent a wealth of knowledge about the shallow, intermediate, and deep parts of the Erebus plumbing system. The model has been used to calculate the compositions of seven C-O-H-S fluids that originate from four distinct regions within the Erebus
FINITE TIME THERMODYNAMIC MODELING AND ANALYSIS FOR AN IRREVERSIBLE ATKINSON CYCLE
Directory of Open Access Journals (Sweden)
Yanlin Ge
2010-01-01
Full Text Available Performance of an air-standard Atkinson cycle is analyzed by using finite-time thermodynamics. The irreversible cycle model which is more close to practice is founded. In this model, the non-linear relation between the specific heats of working fluid and its temperature, the friction loss computed according to the mean velocity of the piston, the internal irreversibility described by using the compression and expansion efficiencies, and heat transfer loss are considered. The relations between the power output and the compression ratio, between the thermal efficiency and the compression ratio, as well as the optimal relation between power output and the efficiency of the cycle are derived by detailed numerical examples. Moreover, the effects of internal irreversibility, heat transfer loss and friction loss on the cycle performance are analyzed. The results obtained in this paper may provide guidelines for the design of practical internal combustion engines.
Energy Technology Data Exchange (ETDEWEB)
Huang Mingxin; Rivera-Diaz-del-Castillo, Pedro E J; Zwaag, Sybrand van der [Faculty of Aerospace Engineering, Delft University of Technology, Kluyverweg 1, 2629 HS, Delft (Netherlands); Bouaziz, Olivier, E-mail: mingxin.huang@arcelormittal.com [ArcelorMittal Maizieres, Research and Development, Voie Romaine-BP30320, 57283 Maizieres-les-Metz Cedex (France)
2009-07-15
Based on the theory of irreversible thermodynamics, the present work proposes a dislocation-based model to describe the plastic deformation of FCC metals over wide ranges of strain rates. The stress-strain behaviour and the evolution of the average dislocation density are derived. It is found that there is a transitional strain rate ({approx} 10{sup 4} s{sup -1}) over which the phonon drag effects appear, resulting in a significant increase in the flow stress and the average dislocation density. The model is applied to pure Cu deformed at room temperature and at strain rates ranging from 10{sup -5} to 10{sup 6} s{sup -1} showing good agreement with experimental results.
Energy Technology Data Exchange (ETDEWEB)
De Windt, Laurent, E-mail: laurent.dewindt@mines-paristech.fr [MINES ParisTech, PSL Research University, Centre de Géosciences, 35 Rue St-Honoré, 77305 Fontainebleau Cedex (France); Bertron, Alexandra; Larreur-Cayol, Steeves; Escadeillas, Gilles [University of Toulouse, UPS/INSA/LMDC, 135 Av. de Rangueil, 31077 Toulouse Cedex 04 (France)
2015-03-15
Interactions of short-chain organic acids with hydrated cement phases affect structure durability in the agro-food and nuclear waste industries but can also be used to modify cement properties. Most previous studies have been experimental, performed at fixed concentrations and pH, without quantitatively discriminating among polyacidity effects, or complexation and salt precipitation processes. This paper addresses such issues by thermodynamic equilibrium calculations for acetic, citric, oxalic, succinic acids and a simplified hydrated CEM-I. The thermodynamic constants collected from the literature allow the speciation to be modeled over a wide range of pH and concentrations. Citric and oxalic had a stronger chelating effect than acetic acid, while succinic acid was intermediate. Similarly, Ca-citrate and Ca-oxalate salts were more insoluble than Ca-acetate and Ca-succinate salts. Regarding aluminium complexation, hydroxyls, sulfates, and acid competition was highlighted. The exploration of acid mixtures showed the preponderant effect of oxalate and citrate over acetate and succinate.
Modeling of Structure, Thermodynamic Properties and Phase Transition Temperaturesof II-VI Crystals
Directory of Open Access Journals (Sweden)
T.O. Parashchuk
2016-06-01
Full Text Available The work is devoted to the theoretical calculations and experimental study of important thermodynamic parameters of II-VI crystals. Cubic sphalerite and hexagonal wurtzite cluster models of polymorphs for stoichiometric II-VI crystals (ZnX, CdX; X = S, Se, Te have been proposed. In the work one carried out the calculations of thermodynamic parameters under normal conditions and defined the analytical expressions of temperature dependences for energy ΔE, enthalpy ΔH, Gibbs free energy ΔG, entropy ΔS for sphalerite phase stoichiometric crystals of zinc and cadmium chalcogenides. Using the results of DFT-calculations according to equality of Gibbs free energy for sphalerite and wurtzite phases (ΔGS = ΔGW of zinc chalcogenides crystals we defined phase transition "sphalerite-wurtzite" temperatures, which decreased in the line ZnS (1454 K – ZnSe (1427 K – ZnTe (1382 K and was found the specified region of stability for these polymorphs.
Energy Technology Data Exchange (ETDEWEB)
Rongere, P.; Morel-Desrosiers, N.; Morel, J.P. (Universite Blaise Pascal, Aubiere (France))
1994-03-01
The thermodynamic characterization of the weakly complexed model system Sm[sup 3+]-xylitol has been carried out. The standard Gibbs energy, enthalpy, entropy, volume and heat capacity of complexation of Sm[sup 3+] by xylitol have been determined in water at 25[degrees]. The stability constant and the enthalpy change have been simultaneously determined by using a calorimetric method. The thermodynamic properties characterizing solely the specific interaction between the cation and the complexing sequence of hydroxyl groups of the ligand have been isolated. The stability constant and the volume of complexation have also been estimated from a similar treatment of the apparent molar volumes. It was found that the reaction by: K = 8.1, [Delta][sub r]G[sup o] = -5.2 kJ-mol[sup [minus]1], [Delta][sub r]H[sup o] = -13.7 kJ-mol[sup [minus]1], T[Delta][sub r]S[sup o] = -8.5 kJ-mol[sup [minus]1], [Delta][sub r]V[sup o] = 8.8 cm[sup 3]-mol[sup [minus]1] and [Delta][sub r]C[sup o[sub p
Non-Canonical Phase-Space Noncommutativity and the Kantowski-Sachs singularity for Black Holes
Bastos, Catarina; Dias, Nuno Costa; Prata, João Nuno
2010-01-01
We consider a cosmological model based upon a non-canonical noncommutative extension of the Heisenberg-Weyl algebra to address the thermodynamical stability and the singularity problem of both the Schwarzschild and the Kantowski-Sachs black holes. The interior of the black hole is modelled by a noncommutative extension of the Wheeler-DeWitt equation. We compute the temperature and entropy of a Kantowski-Sachs black hole and compare our results with the Hawking values. Again, the noncommutativity in the momenta sector allows us to have a minimum in the potential, which is relevant in order to apply the Feynman-Hibbs procedure. For Kantowski-Sachs black holes, the same model is shown to generate a non-unitary dynamics, predicting vanishing total probability in the neighborhood of the singularity. This result effectively regularizes the Kantowski-Sachs singularity and generalizes a similar result, previously obtained for the case of Schwarzschild black hole.
A Thermodynamic Model of Monovalent Cation Homeostasis in the Yeast Saccharomyces cerevisiae.
Gerber, Susanne; Fröhlich, Martina; Lichtenberg-Fraté, Hella; Shabala, Sergey; Shabala, Lana; Klipp, Edda
2016-01-01
Cationic and heavy metal toxicity is involved in a substantial number of diseases in mammals and crop plants. Therefore, the understanding of tightly regulated transporter activities, as well as conceiving the interplay of regulatory mechanisms, is of substantial interest. A generalized thermodynamic description is developed for the complex interplay of the plasma membrane ion transporters, membrane potential and the consumption of energy for maintaining and restoring specific intracellular cation concentrations. This concept is applied to the homeostasis of cation concentrations in the yeast cells of S. cerevisiae. The thermodynamic approach allows to model passive ion fluxes driven by the electrochemical potential differences, but also primary or secondary active transport processes driven by the inter- play of different ions (symport, antiport) or by ATP consumption (ATPases). The model-confronted with experimental data-reproduces the experimentally observed potassium and proton fluxes induced by the external stimuli KCl and glucose. The estimated phenomenological constants combine kinetic parameters and transport coefficients. These are in good agreement with the biological understanding of the transporters thus providing a better understanding of the control exerted by the coupled fluxes. The model predicts the flux of additional ion species, like e.g. chloride, as a potential candidate for counterbalancing positive charges. Furthermore, the effect of a second KCl stimulus is simulated, predicting a reduced cellular response for cells that were first exposed to a high KCl stimulus compared to cells pretreated with a mild KCl stimulus. By describing the generalized forces that are responsible for a given flow, the model provides information and suggestions for new experiments. Furthermore, it can be extended to other systems such as e.g. Candida albicans, or selected plant cells.
A Thermodynamic Model of Monovalent Cation Homeostasis in the Yeast Saccharomyces cerevisiae.
Directory of Open Access Journals (Sweden)
Susanne Gerber
2016-01-01
Full Text Available Cationic and heavy metal toxicity is involved in a substantial number of diseases in mammals and crop plants. Therefore, the understanding of tightly regulated transporter activities, as well as conceiving the interplay of regulatory mechanisms, is of substantial interest. A generalized thermodynamic description is developed for the complex interplay of the plasma membrane ion transporters, membrane potential and the consumption of energy for maintaining and restoring specific intracellular cation concentrations. This concept is applied to the homeostasis of cation concentrations in the yeast cells of S. cerevisiae. The thermodynamic approach allows to model passive ion fluxes driven by the electrochemical potential differences, but also primary or secondary active transport processes driven by the inter- play of different ions (symport, antiport or by ATP consumption (ATPases. The model-confronted with experimental data-reproduces the experimentally observed potassium and proton fluxes induced by the external stimuli KCl and glucose. The estimated phenomenological constants combine kinetic parameters and transport coefficients. These are in good agreement with the biological understanding of the transporters thus providing a better understanding of the control exerted by the coupled fluxes. The model predicts the flux of additional ion species, like e.g. chloride, as a potential candidate for counterbalancing positive charges. Furthermore, the effect of a second KCl stimulus is simulated, predicting a reduced cellular response for cells that were first exposed to a high KCl stimulus compared to cells pretreated with a mild KCl stimulus. By describing the generalized forces that are responsible for a given flow, the model provides information and suggestions for new experiments. Furthermore, it can be extended to other systems such as e.g. Candida albicans, or selected plant cells.
Huang, Da
2011-01-01
By applying the closed-time-path Green function formalism to the chiral dynamical model based on an effective Lagrangian of chiral quarks with the nonlinear-realized meson fields as bosonized auxiliary fields, we then arrive at a chiral thermodynamic model for the meson fields with finite temperature. Particular attention is paid to the spontaneous chiral symmetry breaking and restoration from the dynamically generated effective composite Higgs potential of meson fields at finite temperature. It is shown that the minimal condition of the effective composite Higgs potential of meson fields leads to the thermodynamic gap equation at finite temperature, which enables us to investigate the critical behavior of the effective chiral thermodynamical model and to explore the QCD phase transition. After fixing the free parameters in the effective chiral Lagrangian at low energies with zero temperature, we determine the critical temperature of the chiral symmetry restoration and present a consistent prediction for the ...
Jackson, A. S.; Rybak, I.; Helmig, R.; Gray, W. G.; Miller, C. T.
2012-06-01
This work is the ninth in a series of papers on the thermodynamically constrained averaging theory (TCAT) approach for modeling flow and transport phenomena in multiscale porous medium systems. A fundamental approach is developed to model the transition region between a two-fluid-phase porous medium system and a single-fluid-phase system, including species transport. A general model formulation is developed along with an entropy inequality to guide the specification of closure relations. The general model formulation and entropy inequality are then used to specify a closed system. The transition region model developed in this work is a generalization and extension of coupling conditions commonly used in sharp interface models. The theoretical framework has multiple areas of potential applicability including terrestrial-atmospheric contact zones, surface water-sediment interface zones, and industrial drying processes.
International Nuclear Information System (INIS)
A central safety function of radioactive waste disposal repositories is the prevention or sufficient retardation of radionuclide migration to the biosphere. Performance assessment exercises in various countries, and for a range of disposal scenarios, have demonstrated that one of the most important processes providing this safety function is the sorption of radionuclides along potential migration paths beyond the engineered barriers. Thermodynamic sorption models (TSMs) are key for improving confidence in assumptions made about such radionuclide sorption when preparing a repository's safety case. This report presents guidelines for TSM development as well as their application in repository performance assessments. They will be of particular interest to the sorption modelling community and radionuclide migration modellers in developing safety cases for radioactive waste disposal Contents: 1 - Thermodynamic sorption models and radionuclide migration: Sorption and radionuclide migration; Applications of TSMs in radioactive waste disposal studies; Requirements for a scientifically defensible, calibrated TSM applicable to radioactive waste disposal; Current status of TSMs in radioactive waste management; 2 - Theoretical basis of TSMs and options in model development: Conceptual building blocks of TSMs and integration with aqueous chemistry; The TSM representation of sorption and relationship with Kd values; Theoretical basis of TSMs; Example of TSM for uranyl sorption; Options in TSM development; Illustration of TSM development and effects of modelling choices; Summary: TSMs for constraining Kd values - impact of modelling choices; 3 - Determination of parameters for TSMs: Overview of experimental determination of TSM parameters; Theoretical estimation methods of selected model parameters; Case study: sorption modelling of trivalent lanthanides/actinides on illite; Indicative values for certain TSM parameters; Parameter uncertainty; Illustration of parameter sensitivity
Energy Technology Data Exchange (ETDEWEB)
Venson, Giuliano Gardolinski [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Dept. de Engenharia Mecanica], e-mail: venson@ufmg.br; Barros, Jose Eduardo Mautone; Pereira, Josemar Figueiredo [Centro Federal de Educacao Tecnologica de Minas Gerais (CEFET-MG), Belo Horizonte, MG (Brazil)], e-mail: mautone@des.cefetmg.br, e-mail: josemar_cefet@yahoo.com.br
2006-07-01
This work presents the modeling of a gas microturbine power generator. The microturbine consists in a small thermo-electrical power unit, design for combined heat and power generation. The unit has an electric generator, coaxially connected with a turbocharger, which one is driven by a fuel burner. The system also incorporates an air regenerator, used for pre-heat the combustion air, and a heat exchanger, used for water heating. The objective of the modeling is the attainment of the electrical performance and the operational limits for the microturbine in function of the subsystems operational conditions. The modeling is based on the first law of the thermodynamic, using specific models for each component. In the combustion chamber is used a model that takes the fuel injection properties, as absolute pressure and temperature. A semi-empirical model, based in the modified Euler equation, is used in the turbocharger. In the air regenerator and heat exchanger, the method of mean logarithmic temperature difference is used. Through the modeling of a commercial microturbine, reference values obtained were used in some subsystems of a new microturbine. The results for this new microturbine in development, based in automotive turbochargers, indicate a nominal electrical power of 38 kW with electrical efficiency of 33% and global efficiency of 73%. (author)
Directory of Open Access Journals (Sweden)
O.Ya.Farenyuk
2006-01-01
Full Text Available The pseudospin-electron model with tunneling splitting of levels is considered. Generalization of dynamic mean-field method for systems with correlated hopping was applied to the investigation of the model. Electron spectra, electron concentrations, average values of pseudospins and grand canonical potential were calculated within the alloy-analogy approximation. Electron spectrum and dependencies of the electron concentrations on chemical potential were obtained. It was shown that in the alloy-analogy approximation, the model possesses the first order phase transition to ferromagnetic state with the change of chemical potential and the second order phase transition with the change of temperature.
Energy Technology Data Exchange (ETDEWEB)
Hageman, Sven; Scharge, Tina; Willms, Thomas
2015-07-15
The report on the development of a thermodynamic data base for selected heavy metals covers the description of experimental methods, the thermodynamic model for chromate, the thermodynamic model for dichromate, the thermodynamic model for manganese (II), the thermodynamic model for cobalt, the thermodynamic model for nickel, the thermodynamic model for copper (I), the thermodynamic model for copper(II), the thermodynamic model for mercury (0) and mercury (I), the thermodynamic model for mercury (III), the thermodynamic model for arsenate.
Directory of Open Access Journals (Sweden)
Wassim M. Haddad
2014-07-01
Full Text Available Advances in neuroscience have been closely linked to mathematical modeling beginning with the integrate-and-fire model of Lapicque and proceeding through the modeling of the action potential by Hodgkin and Huxley to the current era. The fundamental building block of the central nervous system, the neuron, may be thought of as a dynamic element that is “excitable”, and can generate a pulse or spike whenever the electrochemical potential across the cell membrane of the neuron exceeds a threshold. A key application of nonlinear dynamical systems theory to the neurosciences is to study phenomena of the central nervous system that exhibit nearly discontinuous transitions between macroscopic states. A very challenging and clinically important problem exhibiting this phenomenon is the induction of general anesthesia. In any specific patient, the transition from consciousness to unconsciousness as the concentration of anesthetic drugs increases is very sharp, resembling a thermodynamic phase transition. This paper focuses on multistability theory for continuous and discontinuous dynamical systems having a set of multiple isolated equilibria and/or a continuum of equilibria. Multistability is the property whereby the solutions of a dynamical system can alternate between two or more mutually exclusive Lyapunov stable and convergent equilibrium states under asymptotically slowly changing inputs or system parameters. In this paper, we extend the theory of multistability to continuous, discontinuous, and stochastic nonlinear dynamical systems. In particular, Lyapunov-based tests for multistability and synchronization of dynamical systems with continuously differentiable and absolutely continuous flows are established. The results are then applied to excitatory and inhibitory biological neuronal networks to explain the underlying mechanism of action for anesthesia and consciousness from a multistable dynamical system perspective, thereby providing a
Energy Technology Data Exchange (ETDEWEB)
Bencze, L., E-mail: bencze@chem.elte.hu [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Eötvös Loránd University, Dept. of Physical Chemistry, H-1117 Budapest, Pázmány Péter sétány 1/A (Hungary); Henriques, D. [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Motalov, V. [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Department of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky av.7, 153000 Ivanovo (Russian Federation); Markus, T. [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany)
2014-09-01
Highlights: • The experimental KEMS data fit well with the Redlich–Kister sub-regular solution model applied to Li–Sn melt. • The Redlich–Kister binary interaction L-parameters of the Li–Sn melt were provided in this work. • The experimental KEMS data fit well with the ideally associated mixture model, too. • The quantitative associate composition of the Li–Sn melt was given. • The thermodynamic properties of the associate-forming reactions were also provided. - Abstract: The mixing thermodynamic properties of liquid Li–Sn system, determined previously by Knudsen effusion mass spectrometry (KEMS), were successfully fitted to both Redlich–Kister (RK) sub-regular mixture and ideally associated mixture (IAMT) models. The RK binary interaction L parameters, as a function of temperature in the CALPHAD-type functional form, were obtained as follows: L{sup (0)}=-(108580±0.00171)+(16.4±1.6·10{sup -5})·T+(1.96496·10{sup -9}±2.03133·10{sup -6}) ·T·ln(T) L{sup (1)}=-(96600±4700)+(3.3±43.0)·T+(4.4±5.6)·T·ln(T) L{sup (2)}=-(64670±190)-(44.4±1.7)·T+(8.44±0.22)·T·ln(T) L{sup (3)}=-(20900±1500)-(29±14)·T+(4.3±1.8)·T·ln(T) The former literature data provided only qualitative information on possible liquid associates but no quantitative associate composition was given as a function of the sample composition and temperature. The experimental KEMS data in the composition range X{sub Li} = 0 to ∼0.7 fit well with the Li(l) + Sn(l) + LiSn(l) + LiSn{sub 2}(l) + Li{sub 2}Sn(l) associate model. At X{sub Li} > 0.7 no associate variations – including further associate variants such as Li{sub 4}Sn(l) etc. – could be fitted to the KEMS data. Nevertheless, in this work the Li(l) + Sn(l) + LiSn(l) + LiSn{sub 2}(l) + Li{sub 2}Sn(l) + Li{sub 4}Sn(l) + Li{sub 9}Sn(l) associate model was successfully fitted to the thermodynamic data of a selected literature study over the complete composition range. The thermodynamic data of the associate
Energy Technology Data Exchange (ETDEWEB)
PIERSON KL; MEINERT FL
2012-01-26
Two notable modeling efforts within the Hanford Tank Waste Operations Simulator (HTWOS) are currently underway to (1) increase the robustness of the underlying chemistry approximations through the development and implementation of an aqueous thermodynamic model, and (2) add enhanced planning capabilities to the HTWOS model through development and incorporation of the lifecycle cost model (LCM). Since even seemingly small changes in apparent waste composition or treatment parameters can result in large changes in quantities of high-level waste (HLW) and low-activity waste (LAW) glass, mission duration or lifecycle cost, a solubility model that more accurately depicts the phases and concentrations of constituents in tank waste is required. The LCM enables evaluation of the interactions of proposed changes on lifecycle mission costs, which is critical for decision makers.
International Nuclear Information System (INIS)
Two notable modeling efforts within the Hanford Tank Waste Operations Simulator (HTWOS) are currently underway to (1) increase the robustness of the underlying chemistry approximations through the development and implementation of an aqueous thermodynamic model, and (2) add enhanced planning capabilities to the HTWOS model through development and incorporation of the lifecycle cost model (LCM). Since even seemingly small changes in apparent waste composition or treatment parameters can result in large changes in quantities of high-level waste (HLW) and low-activity waste (LAW) glass, mission duration or lifecycle cost, a solubility model that more accurately depicts the phases and concentrations of constituents in tank waste is required. The LCM enables evaluation of the interactions of proposed changes on lifecycle mission costs, which is critical for decision makers.
Hong, Liu; Yang, Zaibao; Zhu, Yi; Yong, Wen-An
2015-12-01
In this article, we propose a novel approach to construct macroscopic balance equations and constitutive equations describing various irreversible phenomena. It is based on the general principles of non-equilibrium thermodynamics and consists of four basic steps: picking suitable state variables, choosing a strictly concave entropy function, properly separating entropy fluxes and production rates, and determining a dissipation matrix. Our approach takes advantage of both extended irreversible thermodynamics and GENERIC formalisms and shows a direct correspondence with Levermore's moment-closure hierarchies for the Boltzmann equation. As a direct application, a new ten-moment model beyond the classical hierarchies is constructed and is shown to recover the Euler equations in the equilibrium state. These interesting results may put various macroscopic modeling approaches, starting from the general principles of non-equilibrium thermodynamics, on a solid microscopic foundation based on the Boltzmann equation.
Thermodynamics and dynamical properties of the KH2PO4 type ferroelectric compounds. A unified model
Directory of Open Access Journals (Sweden)
R.R. Levitskii
2009-01-01
Full Text Available Within the framework of the proposed unified proton ordering model for the ferroelectric compounds of the KH2PO4 family, in the four-particle cluster approximation for the short-range interactions and mean field approximation for the long-range interactions, we calculate thermodynamic and longitudinal dynamic characteristics of the KD2PO4 type ferroelectrics and ND4D2PO4 type antiferroelectrics. Calculations for partially deuterated K(H1-xDx2PO4 type ferroelectrics and N(H1-xDx4(H1-xDx2PO4 type antiferroelectrics are performed within the mean crystal approximation. It is shown that at the proper choice of the theory parameters, a good quantitative description of experimental data for the KH2PO4 family crystals is obtained.
Institute of Scientific and Technical Information of China (English)
CHENG Yan; TU Ya-Jing; ZENG Zhao-Yi; GOU Qing-Quan
2008-01-01
Shell model molecular dynamic simulation with interatomic pair potential is utilized to investigate the elastic and thermodynamic properties of gallium nitride with hexagonal wurtzite structure (w-GaN) at high pressure. The calculated elastic constants Cij at zero pressure and 300 K agree well with the experimental data and other calculated values. Meanwhile, the dependences of the relative volume V/Vo, elastic constants Cij, entropy S, enthalpy H, and heat capacities Cv and Cp on pressure are successfully obtained. From the elastic constants obtained, we also calculate the shear modulus G, bulk modulus B, Young's modulus E, Poisson's ratio v, Debye temperature ΘD, and shear anisotropic factor Ashear on pressures.
Model uncertainties of local-thermodynamic-equilibrium K-shell spectroscopy
Nagayama, T.; Bailey, J. E.; Mancini, R. C.; Iglesias, C. A.; Hansen, S. B.; Blancard, C.; Chung, H. K.; Colgan, J.; Cosse, Ph.; Faussurier, G.; Florido, R.; Fontes, C. J.; Gilleron, F.; Golovkin, I. E.; Kilcrease, D. P.; Loisel, G.; MacFarlane, J. J.; Pain, J.-C.; Rochau, G. A.; Sherrill, M. E.; Lee, R. W.
2016-09-01
Local-thermodynamic-equilibrium (LTE) K-shell spectroscopy is a common tool to diagnose electron density, ne, and electron temperature, Te, of high-energy-density (HED) plasmas. Knowing the accuracy of such diagnostics is important to provide quantitative conclusions of many HED-plasma research efforts. For example, Fe opacities were recently measured at multiple conditions at the Sandia National Laboratories Z machine (Bailey et al., 2015), showing significant disagreement with modeled opacities. Since the plasma conditions were measured using K-shell spectroscopy of tracer Mg (Nagayama et al., 2014), one concern is the accuracy of the inferred Fe conditions. In this article, we investigate the K-shell spectroscopy model uncertainties by analyzing the Mg spectra computed with 11 different models at the same conditions. We find that the inferred conditions differ by ±20-30% in ne and ±2-4% in Te depending on the choice of spectral model. Also, we find that half of the Te uncertainty comes from ne uncertainty. To refine the accuracy of the K-shell spectroscopy, it is important to scrutinize and experimentally validate line-shape theory. We investigate the impact of the inferred ne and Te model uncertainty on the Fe opacity measurements. Its impact is small and does not explain the reported discrepancies.
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.
International Nuclear Information System (INIS)
A status is presented of the development during FY2002 of a database for physical properties models for the simulation of the treatment of Sodium-Bearing Waste (SBW) at the Idaho National Engineering and Environmental Laboratory. An activity coefficient model is needed for concentrated, aqueous, multi-electrolyte solutions that can be used by process design practitioners. Reasonable first-order estimates of activity coefficients in the relevant media are needed rather than an incremental improvement in theoretical approaches which are not usable by practitioners. A comparison of the Electrolyte Non-Random Two-Liquid (ENRTL) and Pitzer ion-interaction models for the thermodynamic representation of SBW is presented. It is concluded that Pitzer's model is superior to ENRTL in modeling treatment processes for SBW. The applicability of the Pitzer treatment to high concentrations of pertinent species and to the determination of solubilities and chemical equilibria is addressed. Alternate values of Pitzer parameters for HCl, H2SO4, and HNO3 are proposed, applicable up to 16m, and 12m, respectively. Partial validation of the implementation of Pitzer's treatment within the commercial process simulator ASPEN Plus was performed
Periodicity, the Canon and Sport
Directory of Open Access Journals (Sweden)
Thomas F. Scanlon
2015-10-01
Full Text Available The topic according to this title is admittedly a broad one, embracing two very general concepts of time and of the cultural valuation of artistic products. Both phenomena are, in the present view, largely constructed by their contemporary cultures, and given authority to a great extent from the prestige of the past. The antiquity of tradition brings with it a certain cachet. Even though there may be peripheral debates in any given society which question the specifics of periodization or canonicity, individuals generally accept the consensus designation of a sequence of historical periods and they accept a list of highly valued artistic works as canonical or authoritative. We will first examine some of the processes of periodization and of canon-formation, after which we will discuss some specific examples of how these processes have worked in the sport of two ancient cultures, namely Greece and Mesoamerica.
Thermodynamics-based models for the magneto-mechanical response of magnetic shape memory alloys
LaMaster, Douglas H.
toward this i-direction. The energy required to rotate these magnetization vectors is called the anisotropy energy. Because MSMAs have unusually high anisotropy energy requirements [4, 5], it can become more energetically favorable to reorient variants into ξi and align the magnetic easy axis with the applied magnetic field, rather than to rotate the magnetization vector in the i-direction, toward the hard axis. In this manner, an MSMA can experience the same response to magnetic field as it does to a compressive stress: variant reorientation. As variants reorient, the MSMA will compress in one direction and elongate in another direction, enabling their use as actuators. Additionally, magnetization vectors change direction as they align with the short length of the reorienting variant. As the internal magnetization changes, the MSMA can produce changes in the external magnetic field, which can induce a current within a surrounding coil. Utilizing this can lead to the design of either power harvesters or sensors. This work builds upon that of others, notably that of Kiefer and Lagoudas [6-9], to present several thermodynamic-based continuum models to predict the response of an MSMA to magneto-mechanical loading. The first model is 2D, and allows for any magneto-mechanical loading in two directions. The 2D model includes evolution rules for domain fractions, magnetization vector rotation, and variant reorientation. The next two models are 3D, and include evolution rules for domain wall motion and variant re- orientation. The first 3D model neglects magnetization vector rotation to present a simpler model that is less computationally intensive, while the second 3D model in- cludes all known mechanisms present in the microstructure to give a more generalized and complete model. These models are all more general than any other continuum, thermodynamics-based model in the literature. No other 2D continuum, thermodynamics-based model allows for general 2D magneto
Directory of Open Access Journals (Sweden)
Cristian F. Costa
2016-06-01
Full Text Available ABSTRACT Jabuticaba is a fruit native of Brazil and, besides containing many nutritional qualities, it also has a good field for use in products such as flour for cakes and biscuits, juice, liqueur, jelly and others. This study aimed to model the drying kinetics and determine the thermodynamic properties of jabuticaba peel at different drying air temperatures. Ripe fruits of jabuticaba (Myrciaria jaboticaba were collected and pulped manually. Drying was carried out in a forced-air circulation oven with a flow of 5.6 m s-1 at temperatures of 40, 50, 60 and 70 °C. Six mathematical models commonly used to represent the drying process of agricultural products were fitted to the experimental data. The Arrhenius model was used to represent the drying constant as a function of temperature. The Midilli model showed the best fit to the experimental data of drying. The drying constant increased with the increment in drying temperature and promoted an activation energy of 37.29 kJ mol-1. Enthalpy and Gibbs free energy decreased with the increase in drying temperature, while entropy decreased and was negative.
Modeling the Jovian subnebula: I - Thermodynamical conditions and migration of proto-satellites
Alibert, Y; Benz, W; Alibert, Yann; Mousis, Olivier; Benz, Willy
2005-01-01
We have developed an evolutionary turbulent model of the Jovian subnebula consistent with the extended core accretion formation models of Jupiter described by Alibert et al. (2005b) and derived from Alibert et al. (2004,2005a). This model takes into account the vertical structure of the subnebula, as well as the evolution of the surface density as given by an $\\alpha$-disk model and is used to calculate the thermodynamical conditions in the subdisk, for different values of the viscosity parameter. We show that the Jovian subnebula evolves in two different phases during its lifetime. In the first phase, the subnebula is fed through its outer edge by the solar nebula as long as it has not been dissipated. In the second phase, the solar nebula has disappeared and the Jovian subdisk expands and gradually clears with time as Jupiter accretes the remaining material. We also demonstrate that early generations of satellites formed during the beginning of the first phase of the subnebula cannot survive in this environ...
Institute of Scientific and Technical Information of China (English)
CHENG Bin; Timo Vihma; ZHANG Zhan-hai; LI Zhi-jun; WU Hui-ding
2008-01-01
Evolution of the Arctic sea ice and its snow cover during the SHEBA year were simulated by applying a high-resolution thermodynamic snow/ice model (HIGHTSI). Attention was paid to the impact of albedo on snow and sea ice mass balance, effect of snow on total ice mass balance, and the model vertical resolution.The SHEBA annual simulation was made applying the best possible external forcing data set created by the Sea Ice Model Intercomparison Project. The HIGHTSI control run reasonably reproduced the observed snow and ice thickness. A number of albedo schemes were incorporated into HIGHTSI to study the feedhack processes between the albedo and snow and ice thickness. The snow thickness turned out to be an essential variable in the albedo parametetization. Albedo schemes dependent on the surface temperature were liable to excessive positive feedback effects generated by errors in the modelled surface temperature. The superimposed ice formation should be taken into account for the annual Arctic sea ice mass balance.
International Nuclear Information System (INIS)
The purpose of this analysis report is to qualify the thermochemical database data0.ymp.R2 (DTN: MO0302SPATHDYN.000 [DIRS 161756], qualified by this report) and supporting calculations (DTNs: MO0302SPATHDYN.001 [DIRS 161886], and MO0303SPASPEQ2.000 [DIRS 162278]), which were originally documented in ''Data Qualification: Update and Revision of the Geochemical Thermodynamic Database, Data0.ymp'' (Steinborn et al. 2003 [DIRS 161956]). This original document still serves as the record of development of the data0.ymp.R2 database (DTN: MO0302SPATHDYN.000 [DIRS 161756]). The data0.ymp.R2 thermodynamic database (DTN: MO0302SPATHDYN.000 [DIRS 161756]) was developed for use with software code EQ3/6 (EQ3/6 V8.0, STN: 10813-8.0-00) (BSC 2003 [DIRS 162228]) and software code EQ6 (EQ6 V7.2bLV, STN: 10075-7.2bLV-02) (BSC 2002 [DIRS 159731]) to conduct geochemical modeling of mineral-fluid interactions involving aqueous solutions (ionic strengths of up to one molal; see Section 6.5) and temperatures of up to 300 C along the liquid-vapor saturation curve of pure water. The data0.ymp.R2 database (DTN: MO0302SPATHDYN.000 [DIRS 161756]) is an update of the previously qualified predecessor database data0.ymp.R0 (DTN: MO0009THRMODYN.001 [DIRS 152576]). The scope of this report is limited to qualification of the updates, as well as identification and evaluation of certain errors and discrepancies as discussed
Thermodynamic modeling using BINGO-ANTIDOTE: A new strategy to investigate metamorphic rocks
Lanari, Pierre; Duesterhoeft, Erik
2016-04-01
BINGO-ANTIDOTE is a new program, combing the achievements of the two petrological software packages XMAPTOOLS[1] and THERIAK-DOMINO[2]. XMAPTOOLS affords information about compositional zoning in mineral and local bulk composition of domains at the thin sections scale. THERIAK-DOMINO calculates equilibrium phase assemblages from given bulk rock composition, temperature T and pressure P. Primarily BINGO-ANTIDOTE can be described as an inverse THERIAK-DOMINO, because it uses the information provided by XMAPTOOLS to calculate the probable P-T equilibrium conditions of metamorphic rocks. Consequently, the introduced program combines the strengths of forward Gibbs free energy minimization models with the intuitive output of inverse thermobarometry models. In order to get "best" P-T equilibrium conditions of a metamorphic rock sample and thus estimating the degree of agreement between the observed and calculated mineral assemblage, it is critical to define a reliable scoring strategy. BINGO uses the THERIAKD ADD-ON[3] (Duesterhoeft and de Capitani, 2013) and is a flexible model scorer with 3+1 evaluation criteria. These criteria are the statistical agreement between the observed and calculated mineral-assemblage, -proportions (vol%) and -composition (mol). Additionally, a total likelihood, consisting of the first three criteria, allows the user an evaluation of the most probable equilibrium P-T condition. ANTIDOTE is an interactive user interface, displaying the 3+1 evaluation criteria as probability P-T-maps. It can be used with and without XMAPTOOLS. As a stand-alone program, the user is able to give the program macroscopic observations (i.e., mineral names and proportions), which ANTIDOTE converts to a readable BINGO input. In this manner, the use of BINGO-ANTIDOTE opens up thermodynamics to students and people with only a basic knowledge of phase diagrams and thermodynamic modeling techniques. This presentation introduces BINGO-ANTIDOTE and includes typical examples
International Nuclear Information System (INIS)
The expected increase in distributed power generation, especially in Europe, and the necessity for a reduction in greenhouse gas emissions requires an evaluation of carbon capture application at small-scale combined heat and power plants. In this regard, a micro gas turbine (MGT), a Turbec T100, has been selected for further investigation as a baseline. A thermodynamic model validated against data obtained from a test rig has been extended to enable modeling of a CO2 capture unit. In addition, two innovative cycles, an exhaust gas recirculation (EGR) cycle and a humid air turbine (HAT) cycle, have been investigated using the selected micro gas turbine model with a focus on improved carbon capture efficiency. The thermodynamic performance indicators of all cycles, namely, the baseline MGT cycle, the EGR cycle, and the HAT cycle, all with capture unit, are presented. The results show a considerable improvement in cycle efficiency for the HAT cycle (25.8%), compared to the baseline MGT (23.0%) and EGR (22.5%) cycles. However, the surge margin is reduced markedly for the HAT cycle. It is shown that the effect of EGR on the operation of the micro gas turbine is marginal. The effects of varying ambient air temperature on the performance of all cycles as well as the effect of different recirculation percentages on the performance of the EGR cycle have also been investigated. The results confirm that the performance in the EGR cycle is less sensitive to the change in ambient temperature, compared to the other cycles. The marginal effect of various recirculation percentages on the performance of the EGR cycle is also shown in this paper. - Highlights: • A validated MGT model based on a Turbec T100 is presented. • CO2 capture unit is integrated to the baseline MGT model. • Micro gas turbine using EGR and HAT cycles with CO2 capture is also investigated. • Effects of ambient temperature variation on the cycles' performance are presented. • A considerable
Canonical density matrix perturbation theory.
Niklasson, Anders M N; Cawkwell, M J; Rubensson, Emanuel H; Rudberg, Elias
2015-12-01
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free-energy ensembles in tight-binding, Hartree-Fock, or Kohn-Sham density-functional theory. The canonical density matrix perturbation theory can be used to calculate temperature-dependent response properties from the coupled perturbed self-consistent field equations as in density-functional perturbation theory. The method is well suited to take advantage of sparse matrix algebra to achieve linear scaling complexity in the computational cost as a function of system size for sufficiently large nonmetallic materials and metals at high temperatures. PMID:26764847
Thermodynamic Modeling of Multi-phase Solid–Liquid Equilibria in Industrial-Grade Oils and Fats
DEFF Research Database (Denmark)
Hjorth, Jeppe Lindegaard; Miller, Rasmus L.; Woodley, John M.;
2015-01-01
Compositional thermodynamic phase separation is investigated for industrial-grade vegetable oils with complex compositions. Solid–liquid equilibria have been calculated by utilizing the Margules 2-suffix activity-coefficient model in combination with minimization of the Gibb’s free energy of the ...
International Nuclear Information System (INIS)
expansion and compression work; the pressure drop and heat flow through the heat exchangers; the conductive, shuttle effect and regenerator thermal losses; the temperature and mass flow distribution along the system; and the power output and efficiency of the engine. These results show that the model allows an extensive study of different parameters of the engine and thus it is suitable for design optimization studies. In addition, it also presents the capability for the integration into overall Stirling engine combined heat and power systems and therefore will allow the performance evaluation of the engine integrated on these systems. - Highlights: • A numerical thermodynamic model for Stirling engine systems was developed. • Thermodynamic equations were coupled with the heat transfer governing equations. • The model was validated with experimental and numerical data. • The brake power and engine efficiency at different conditions were calculated. • Additional model results provide a deeper insight into the engine operation
Thermodynamically Consistent Algorithms for the Solution of Phase-Field Models
Vignal, Philippe
2016-02-11
Phase-field models are emerging as a promising strategy to simulate interfacial phenomena. Rather than tracking interfaces explicitly as done in sharp interface descriptions, these models use a diffuse order parameter to monitor interfaces implicitly. This implicit description, as well as solid physical and mathematical footings, allow phase-field models to overcome problems found by predecessors. Nonetheless, the method has significant drawbacks. The phase-field framework relies on the solution of high-order, nonlinear partial differential equations. Solving these equations entails a considerable computational cost, so finding efficient strategies to handle them is important. Also, standard discretization strategies can many times lead to incorrect solutions. This happens because, for numerical solutions to phase-field equations to be valid, physical conditions such as mass conservation and free energy monotonicity need to be guaranteed. In this work, we focus on the development of thermodynamically consistent algorithms for time integration of phase-field models. The first part of this thesis focuses on an energy-stable numerical strategy developed for the phase-field crystal equation. This model was put forward to model microstructure evolution. The algorithm developed conserves, guarantees energy stability and is second order accurate in time. The second part of the thesis presents two numerical schemes that generalize literature regarding energy-stable methods for conserved and non-conserved phase-field models. The time discretization strategies can conserve mass if needed, are energy-stable, and second order accurate in time. We also develop an adaptive time-stepping strategy, which can be applied to any second-order accurate scheme. This time-adaptive strategy relies on a backward approximation to give an accurate error estimator. The spatial discretization, in both parts, relies on a mixed finite element formulation and isogeometric analysis. The codes are
A thermodynamic and kinetic model for paste–aggregate interactions and the alkali–silica reaction
Energy Technology Data Exchange (ETDEWEB)
Guthrie, George D., E-mail: geo@lanl.gov; Carey, J. William
2015-10-15
A new conceptual model is developed for ASR formation based on geochemical principles tied to aqueous speciation, silica solubility, kinetically controlled mineral dissolution, and diffusion. ASR development is driven largely by pH and silica gradients that establish geochemical microenvironments between paste and aggregate, with gradients the strongest within the aggregate adjacent to the paste boundary (i.e., where ASR initially forms). Super-saturation of magadiite and okenite (crystalline ASR surrogates) occurs in the zone defined by gradients in pH, dissolved silica, Na{sup +}, and Ca{sup 2} {sup +}. This model provides a thermodynamic rather than kinetic explanation of why quartz generally behaves differently from amorphous silica: quartz solubility does not produce sufficiently high concentrations of H{sub 4}SiO{sub 4} to super-saturate magadiite, whereas amorphous silica does. The model also explains why pozzolans do not generate ASR: their fine-grained character precludes formation of chemical gradients. Finally, these gradients have interesting implications beyond the development of ASR, creating unique biogeochemical environments.
Modeling of thermodynamic properties of refrigerant/absorbent couples using data mining process
International Nuclear Information System (INIS)
In this paper, in order to determine thermodynamic properties of two alternative refrigerant/absorbent couples (methanol/LiBr and methanol/LiCl), a data mining process was used. These fluid couples can be used in absorption heat pump systems, and their main advantage is that they do not cause ozone depletion. In order to train the network, limited experimental measurements were used as training and test data. In the present study, linear regression (LR), pace regression (PR), sequential minimal optimization (SMO), M5 model tree, M5'Rules and back propagation neural network (BPNN) models are applied within the data mining process for determining the specific volume of the methanol/LiBr and methanol/LiCl fluid couples. The best result was obtained by using the back propagation model. A new formulation is presented for determination of the specific volumes of the two refrigerant/absorbent couples. The use of this new formulation, which can be employed with any programming language or spreadsheet program for estimation of the specific volumes of fluid couples, as described in this paper, may make the use of dedicated BPNN software unnecessary
Reconstruction, thermodynamics and stability of the ΛCDM model in f(T,{ T }) gravity
Junior, Ednaldo L. B.; Rodrigues, Manuel E.; Salako, Ines G.; Houndjo, Mahouton J. S.
2016-06-01
We reconstruct the ΛCDM model for f(T,{ T }) theory, where T is the torsion scalar and { T } the trace of the energy-momentum tensor. The result shows that the action of ΛCDM is a combination of a linear term, a constant (-2{{Λ }}) and a nonlinear term given by the product \\sqrt{-T}{F}g[({T}1/3/16π G) (16π G{ T }+T+8{{Λ }})], with F g being a generic function. We show that to maintain conservation of the energy-momentum tensor, we should impose that {F}g[y] must be linear on the trace { T }. This reconstruction decays in f (T) theory for {F}g\\equiv Q, with Q a constant. Our reconstruction describes the cosmological eras to the present time. The model present stability within the geometric and matter perturbations for the choice {F}g=y, where y=({T}1/3/16π G)(16π G{ T }+T+8{{Λ }}), except for the geometric part in the de Sitter model. We impose the first and second laws of thermodynamics to ΛCDM and find the condition where they are satisfied, that is, {T}A,{G}{{eff}}\\gt 0, however where this is not possible in the cases that we choose, this leads to a breakdown of positive entropy and Misner–Sharp energy.
Institute of Scientific and Technical Information of China (English)
无
2010-01-01
The relationship between desert evolution and change in albedo has been investigated quasi-analytically using a zonal mean two-dimensional energy balance model which considers the radiation transmission process due to thermodynamics and bound- ary layer movement caused by kinetics. A climate state including temperature, zonal wind, meridional wind and vertical wind can be simulated according to the current zonal distribution of albedo. Given desert distribution, characterized by the value and distribution of albedo, the response of climate on albedo has been studied to analyze the evolution of desert climate. One significant result is that the simple model can reproduce mean meridional circulation. Another result indicates that climate corresponds to two equilibria. This happens when the junction temperature between vegetation and desert is higher than a certain critical value. As for the first equilibrium, the desert belt is predicted to move southward in the northern hemisphere with the increasing values of albedo, which corresponds to the current trend of climate change. For the second equilibrium, vegetation will expand northward with increasing values of albedo, which would indicate a narrowing of the desert belt. In order to determine if the two equilibria exist, new physical models are needed.
Thermodynamic model for swelling of unconfined coal due to adsorption of mixed gases
Liu, Jinfeng; Peach, Colin; Spiers, Christopher
2013-04-01
Permeability evolution in coal reservoirs during CO2-Enhanced Coalbed Methane (ECBM) production is strongly influenced by swelling/shrinkage effects related to sorption and desorption of both CO2 and CH4. Other gases, such as N2, may perhaps also be used in ECBM operations. Much work has been done on the sorption/swelling response of coal to the pure gases. However, there is a clear need for an improved understanding of swelling behaviour of coal matrix material as a result of mixed gas adsorption. We therefore constructed a thermodynamic model for swelling of unconfined coal due to mixed gases adsorption, considering the equilibrium state (swelling strain eadseq), focusing initially on a binary gas mixture. Following Hol et al (2012, IJCG, 93, 1-15), we started with the following basic assumptions: a) nanoporous coal matrix material only allows diffusion and adsorption, b) the matrix hosts nsi(i=α, β) localised adsorption sites for the two gas components α and β, c) the material is homogeneous in structure and composition but may be anisotropic in properties as appropriate for natural coal, d) adsorption is allowed to proceed until equilibrium is reached, at which point the chemical potential of the adsorbed component i is equal to the potential of the free component phase i, and e) the volume change (strain) associated with adsorption of one molecule of component i is insensitive to the adsorbed concentration of either component. Three models were derived corresponding to three possible interactions: 1) Isolated adsorption sites model. This assumes that each component has its own specific adsorption sites. Adsorption of α and β accordingly leads to independent swelling responses that sum to give total volumetric strain. 2) Shared adsorption sites model. This postulates that both gases have full access to all adsorption sites (nsα = nsβ = ns). This model is thermodynamically equivalent to the Extended Langmuir model. If the free fluids behave as ideal
Energy Technology Data Exchange (ETDEWEB)
Aguilar, C., E-mail: claudio.aguilar@usm.cl [Departamento de Ingenieria Metalurgica y de Materiales, Universidad Tecnica Federico Santa Maria, Avenida Espana 1680, Valparaiso (Chile); Guzman, D. [Departamento de Metalurgia, Facultad de Ingenieria, Universidad de Atacama, Av. Copayapu 485, Copiapo (Chile); Rojas, P.A. [Escuela de Ingenieria Mecanica, Facultad de Ingenieria, Pontificia Universidad Catolica de Valparaiso, Av. Los Carrera 01567, Quilpue (Chile); Ordonez, Stella [Departamento de Ingenieria Metalurgica, Facultad de Ingenieria, Universidad de Santiago de Chile, Av. L. Bernardo O' Higgins 3363, Santiago (Chile); Rios, R. [Instituto de Materiales y Procesos Termomecanicos, Facultad de Ciencias de la Ingenieria, Universidad Austral de Chile, General Lagos 2086, Valdivia (Chile)
2011-08-15
Highlights: {yields} Extension of solid solution in Cu-Mo systems achieved by mechanical alloying. {yields} Simple thermodynamic model to explain extension of solid solution of Mo in Cu. {yields} Model gives results that are consistent with the solubility limit extension reported in other works. - Abstract: The objective of this work is proposing a simple thermodynamic model to explain the increase in the solubility limit of the powders of the Cu-Mo systems or other binary systems processed by mechanical alloying. In the regular solution model, the effects of crystalline defects, such as; dislocations and grain boundary produced during milling were introduced. The model gives results that are consistent with the solubility limit extension reported in other works for the Cu-Cr, Cu-Nb and Cu-Fe systems processed by mechanical alloying.
Development of a Thermodynamic Model for the Hanford Tank Waste Operations Simulator - 12193
International Nuclear Information System (INIS)
The Hanford Tank Waste Operations Simulator (HTWOS) is the current tool used by the Hanford Tank Operations Contractor for system planning and assessment of different operational strategies. Activities such as waste retrievals in the Hanford tank farms and washing and leaching of waste in the Waste Treatment and Immobilization Plant (WTP) are currently modeled in HTWOS. To predict phase compositions during these activities, HTWOS currently uses simple wash and leach factors that were developed many years ago. To improve these predictions, a rigorous thermodynamic framework has been developed based on the multi-component Pitzer ion interaction model for use with several important chemical species in Hanford tank waste. These chemical species are those with the greatest impact on high-level waste glass production in the WTP and whose solubility depends on the processing conditions. Starting with Pitzer parameter coefficients and species chemical potential coefficients collated from open literature sources, reconciliation with published experimental data led to a self-consistent set of coefficients known as the HTWOS Pitzer database. Using Gibbs energy minimization with the Pitzer ion interaction equations in Microsoft Excel,1 a number of successful predictions were made for the solubility of simple mixtures of the chosen species. Currently, this thermodynamic framework is being programmed into HTWOS as the mechanism for determining the solid-liquid phase distributions for the chosen species, replacing their simple wash and leach factors. Starting from a variety of open literature sources, a collection of Pitzer parameters and species chemical potentials, as functions of temperature, was tested for consistency and accuracy by comparison with available experimental thermodynamic data (e.g., osmotic coefficients and solubility). Reconciliation of the initial set of parameter coefficients with the experimental data led to the development of the self-consistent set known
A comprehensive scenario of the thermodynamic anomalies of water using the TIP4P/2005 model
González, Miguel A.; Valeriani, Chantal; Caupin, Frédéric; Abascal, José L. F.
2016-08-01
The striking behavior of water has deserved it to be referred to as an "anomalous" liquid. The water anomalies are greatly amplified in metastable (supercooled and/or stretched) regions. This makes difficult a complete experimental description since, beyond certain limits, the metastable phase necessarily transforms into the stable one. Theoretical interpretation of the water anomalies could then be based on simulation results of well validated water models. But the analysis of the simulations has not yet reached a consensus. In particular, one of the most popular theoretical scenarios—involving the existence of a liquid-liquid critical point (LLCP)—is disputed by several authors. In this work, we propose to use a number of exact thermodynamic relations which may shed light on this issue. Interestingly, these relations may be tested in a region of the phase diagram which is outside the LLCP thus avoiding the problems associated to the coexistence region. The central property connected to other water anomalies is the locus of temperatures at which the density along isobars attain a maximum (TMD line) or a minimum (TmD). We have performed computer simulations to evaluate the TMD and TmD for a successful water model, namely, TIP4P/2005. We have also evaluated the vapor-liquid (VL) spinodal in the region of large negative pressures. The shape of these curves and their connection to the extrema of some response functions, in particular the isothermal compressibility and heat capacity at constant pressure, provides very useful information which may help to elucidate the validity of the theoretical proposals. In this way, we are able to present for the first time a comprehensive scenario of the thermodynamic water anomalies for TIP4P/2005 and their relation to the vapor-liquid spinodal. The overall picture shows a remarkable similarity with the corresponding one for the ST2 water model, for which the existence of a LLCP has been demonstrated in recent years. It also
Romanticism, Sexuality, and the Canon.
Rowe, Kathleen K.
1990-01-01
Traces the Romanticism in the work and persona of film director Jean-Luc Godard. Examines the contradictions posed by Godard's politics and representations of sexuality. Asserts, that by bringing an ironic distance to the works of such canonized directors, viewers can take pleasure in those works despite their contradictions. (MM)
Institute of Scientific and Technical Information of China (English)
Leng Fei; Lin Gao
2008-01-01
This paper discusses the seismic analysis of concrete dams with consideration of material nonlinearity. Based on a consistent rate-dependent model and two thermodynamics-based models, two thermodynamics-based rate-dependent constitutive models were developed with consideration of the influence of the strain rate. They can describe the dynamic behavior of concrete and be applied to nonlinear seismic analysis of concrete dams taking into account the rate sensitivity of concrete. With the two models, a nonlinear analysis of the seismic response of the Koyna Gravity Dam and the Dagangshan Arch Dam was conducted. The results were compared with those of a linear elastic model and two rate-independent thermodynamics-based constitutive models, and the influences of constitutive models and strain rate on the seismic response of concrete dams were discussed. It can be concluded from the analysis that, during seismic response, the tensile stress is the control stress in the design and seismic safety evaluation of concrete dams. In different models, the plastic strain and plastic strain rate of concrete dams show a similar distribution. When the influence of the strain rate is considered, the maximum plastic strain and plastic strain rate decrease.
Directory of Open Access Journals (Sweden)
Fei LENG
2008-09-01
Full Text Available This paper discusses the seismic analysis of concrete dams with consideration of material nonlinearity. Based on a consistent rate-dependent model and two thermodynamics-based models, two thermodynamics-based rate-dependent constitutive models were developed with consideration of the influence of the strain rate. They can describe the dynamic behavior of concrete and be applied to nonlinear seismic analysis of concrete dams taking into account the rate sensitivity of concrete. With the two models, a nonlinear analysis of the seismic response of the Koyna Gravity Dam and the Dagangshan Arch Dam was conducted. The results were compared with those of a linear elastic model and two rate-independent thermodynamics-based constitutive models, and the influences of constitutive models and strain rate on the seismic response of concrete dams were discussed. It can be concluded from the analysis that, during seismic response, the tensile stress is the control stress in the design and seismic safety evaluation of concrete dams. In different models, the plastic strain and plastic strain rate of concrete dams show a similar distribution. When the influence of the strain rate is considered, the maximum plastic strain and plastic strain rate decrease.
Generalized thermodynamic identity and new Maxwell's law for charged AdS black hole
Zhao, Zixu
2016-01-01
We study the thermodynamic properties of the RN-AdS black hole in full phase space and propose a generalized thermodynamic identity. As an example, we use it to find relations of thermodynamical coefficients between the grand canonical and canonical ensembles. We also show, for the first order phase transition, that the usual Maxwell's equal area law should be extended to a new form for the RN-AdS black hole.
Thermodynamics of pairing transition in hot nuclei
Liu, Lang; Zhao, Peng-Wei
2014-01-01
The pairing correlations in hot nuclei $^{162}$Dy are investigated in terms of the thermodynamical properties by covariant density functional theory. The heat capacities $C_V$ are evaluated in the canonical ensemble theory and the paring correlations are treated by a shell-model-like approach, in which the particle number is conserved exactly. A S-shaped heat capacity curve, which agrees qualitatively with the experimental data, has been obtained and analyzed in details. It is found that the one-pair-broken states play crucial roles in the appearance of the S shape of the heat capacity curve. Moreover, due to the effect of the particle-number conservation, the pairing gap varies smoothly with the temperature, which indicates a gradual transition from the superfluid to the normal state.
Thermodynamic instability of nonlinearly charged black holes in gravity's rainbow
Hendi, S H; Panah, B Eslam; Momennia, M
2015-01-01
Motivated by the violation of Lorentz invariancy in quantum gravity, we study black hole solutions in gravity's rainbow in the context of Einstein gravity coupled with various models of nonlinear electrodynamics. We regard an energy dependent spacetime and obtain related metric functions and electric fields. We show that there is an essential singularity at the origin which is covered with an event horizon. We also compute the conserved and thermodynamical quantities and examine the validity of the first law of thermodynamics in the presence of rainbow functions. Finally we investigate thermal stability conditions for these black hole solutions in context of canonical ensemble. We show that although there is not physical small black hole, large black holes are physical and enjoy thermal stability in gravity's rainbow.
Directory of Open Access Journals (Sweden)
J. R. Figueiredo
2006-12-01
Full Text Available A nonequilibrium heat and mass transfer model is presented for the steady-state operation of a rectifying column, employed in ammonia-water absorption refrigeration systems to dehumidify the ammonia vapor leaving the generator. The thermodynamic state relations of the mixture are derived from two equations representing the Gibbs free energy in terms of temperature, pressure and concentration for the liquid and the vapor phases. Two of the transport properties, surface tension and liquid diffusivity required original relations, as presented here in. The resulting nonlinear system of equations is solved by efficient use of the Newton-Raphson code that minimizes the order of the Jacobian matrix without losing any model information or the quadratic order of convergence of the numerical method. Accuracy tests are performed by grid refinement and by comparison with results in the literature. A sensitivity study is presented showing the influence of some alternative methods for estimation of the transport properties on the temperature and concentration profiles.
International Nuclear Information System (INIS)
Radioactive strontium is one of the major radioactive contaminant and its contamination is a very serious concern. Therefore, there is a need for economic, effective, non-toxic, readily available and abundant adsorbent or biosorbent to remove strontium from solutions. In this study, biosorption of 85Sr as a surrogate for 90Sr onto alginate beads was investigated in a batch system. Alginate beads were prepared from Na-alginate via cross-linking with divalent calcium ions according to the egg box model. The effect of several parameters such as pH, initial strontium concentration, contact time, dosage of alginate beads and temperature were investigated. In order to optimize the design of biosorption system for the removal of strontium, it is important to establish the most appropriate correlation for equilibrium curves. The experimental isotherm data were described by 6 different biosorption isotherm models, namely Langmuir, Freundlich, Dubinin-Radushkevich, Temkin, Flory-Huggins and Brunauer, Emmer and Teller, with constants obtained from linear and non-linear regression methods. The thermodynamic parameters (ΔHdeg, ΔSdeg and ΔGdeg) for strontium biosorption were also determined. The results indicate that these alginate beads have a good potential for the biosorption of strontium from solutions. (author)
Spectral and thermodynamic properties of the Sachdev-Ye-Kitaev model
García-García, Antonio M
2016-01-01
We study spectral and thermodynamic properties of the Sachdev-Ye-Kitaev model, a variant of the $k$-body embedded random ensembles studied for several decades in the context of nuclear physics and quantum chaos. We show analytically that the fourth and sixth order energy cumulants vanish in the limit of large number of particles $N \\to \\infty$ which is consistent with a Gaussian spectral density. However, for finite $N$, the tail of the average spectral density is well approximated by a semi-circle law. The specific heat coefficient, determined numerically from the low temperature behavior of the partition function, is consistent with the value obtained by previous analytical calculations. For energy scales of the order of the mean level spacing we show level statistics are well described by random matrix theory. Due to the underlying Clifford algebra of the model, the universality class of the spectral correlations depends on $N$. For larger energy separations we identify an energy scale that grows with $N$,...
Thermodynamic phases and mesonic fluctuations in a chiral nucleon-meson model
Drews, Matthias; Klein, Bertram; Weise, Wolfram
2013-01-01
Studies of the QCD phase diagram must properly include nucleonic degrees of freedom and their thermodynamics in the range of baryon chemical potentials characteristic of nuclear matter. A useful framework for incorporating relevant nuclear physics constraints in this context is a chiral nucleon-meson effective Lagrangian. In the present paper, such a chiral nucleon-meson model is extended with systematic inclusion of mesonic fluctuations using the functional renormalization group approach. The resulting description of the nuclear liquid-gas phase transition shows a remarkable agreement with three-loop calculations based on in-medium chiral effective field theory. No signs of a chiral first-order phase transition and its critical endpoint are found in the region of applicability of the model, at least up to twice the density of normal nuclear matter and at temperatures T<100 MeV. Fluctuations close to the critical point of the first-order liquid-gas transition are also examined with a detailed study of the ...
Characterization of Th carbonate solutions using XAS and implications for thermodynamic modeling
International Nuclear Information System (INIS)
The chemical behavior of actinide elements in tank solutions, in soil, and in groundwater is dependent upon the chemical species that form when aqueous solutions come in contact with the actinide compounds. In particular the chemical speciation of the reduced actinide oxidation states (III and IV) are important, for example, to DOE waste tank processing and, more generally, to nuclear waste disposal issues. Predicting the solubility of the actinides in these solutions requires identification of the strong aqueous complexes, such as carbonates and organic chelating agents, that can form in aqueous solution. Previous speciation work has often relied on indirect techniques such as potentiometric titrations or solubility measurements. Recent XAS experiments determine directly the speciation of the Th carbonato species of seven solutions under a range of carbonate concentrations and pH conditions. The presence of the pentacarbonato complex is confirmed and the complex''s stability at low carbonate concentrations is determined. These experimental results support a proposed thermodynamic model that describes the solubility of Th(IV) hydrous oxide in the aqueous Na+-HCO3--CO32--OH--ClO4--H2O system extending to high concentrations at 25 C. This model is relatively simple in that only two aqueous species are included Th(OH)3CO3- and Th(CO3)56-
Greve, Ralf
2015-01-01
In order to model the thermal structure of polythermal ice sheets accurately, energy-conserving schemes and correct tracking of the cold-temperate transition surface (CTS) are necessary. We compare four different thermodynamics solvers in the ice sheet model SICOPOLIS (the previously available polythermal two-layer and cold-ice schemes and the newly implemented conventional and melting CTS one-layer enthalpy schemes) by running two scenarios of the EISMINT Phase 2 Simplified Geometry Experiments (Payne and others, 2000, J. Glaciol. 46, 227-238) with different set-ups. In terms of temperate ice layer thickness, CTS positioning and smoothness of temperature profiles across the CTS (a requirement for the assumed case of melting conditions), the polythermal two-layer scheme performs best, and thus its results are used as a reference against which the performance of the other schemes is tested. Both the cold-ice scheme and the conventional one-layer enthalpy scheme fail to produce a continuous temperature gradient...
Thermodynamic and kinetic modelling of the reduction of concentrated nitric acid
International Nuclear Information System (INIS)
This research thesis aimed at determining and quantifying the different stages of the reduction mechanism in the case of concentrated nitric acid. After having reported the results of a bibliographical study on the chemical and electrochemical behaviour of concentrated nitric media (generalities, chemical equilibriums, NOx reactivity, electrochemical reduction of nitric acid), the author reports the development and discusses the results of a thermodynamic simulation of a nitric environment at 25 C. This allowed the main species to be identified in the liquid and gaseous phases of nitric acid solutions. The author reports an experimental electrochemical investigation coupled with analytic techniques (infrared and UV-visible spectroscopy) and shows that the reduction process depends on the cathodic overvoltage, and identifies three potential areas. A kinetic modelling of the stationary state and of the impedance is then developed in order to better determine, discuss and quantify the reduction process. The application of this kinetic model to the preliminary results of an electrochemical study performed on 304 L steel is then discussed
Theoretical Investigation of Detailed Thermodynamic Character of Possible Difunctional Adducts Model
Institute of Scientific and Technical Information of China (English)
CHANG Guan-Ru; ZHOU Li-Xin; CHEN Dong
2006-01-01
The B3LYP/6-31G* level of theory was used to optimize trans-[Pt(NH3)(Am)G-L], where Am = quinoline or thiazole and L is chosen as the model for functional groups of peptide side chains, and for adenine and guanine sites of DNA as the ultimate target of platinum anticancer drugs. Bond dissociating energy and stability energy of complexes are chosen to study detailedly ther- modynamic character of possible difunctional adducts model. In order to investigate the influence of a polarizable environment on the energy of the Pt-L bond formation, we adopt a new bonding energy formula brought forward by Lippard and his coworkers: ΔH(Sol) = ΔH(SCF) + ΔG(Solv), which is quite appropriate to compare with what is found in experimental studies. Our calculated results demonstrate that N-containing ligands are more favored in view of thermodynamics both in gas phrase and in solution. However, it is worthly to be noted that addition of solvation free energies result in moderate correction of bonding energy in relative ordering, and the largest ones both present in imidazole ligand, not in guanine ligand. Finally, the nature of bond is analyzed in terms of partial charges distribution based on NBO population.
Directory of Open Access Journals (Sweden)
Abdul Ghafoor Memon
2014-03-01
Full Text Available In this study, thermodynamic and statistical analyses were performed on a gas turbine system, to assess the impact of some important operating parameters like CIT (Compressor Inlet Temperature, PR (Pressure Ratio and TIT (Turbine Inlet Temperature on its performance characteristics such as net power output, energy efficiency, exergy efficiency and fuel consumption. Each performance characteristic was enunciated as a function of operating parameters, followed by a parametric study and optimization. The results showed that the performance characteristics increase with an increase in the TIT and a decrease in the CIT, except fuel consumption which behaves oppositely. The net power output and efficiencies increase with the PR up to certain initial values and then start to decrease, whereas the fuel consumption always decreases with an increase in the PR. The results of exergy analysis showed the combustion chamber as a major contributor to the exergy destruction, followed by stack gas. Subsequently, multiple regression models were developed to correlate each of the response variables (performance characteristic with the predictor variables (operating parameters. The regression model equations showed a significant statistical relationship between the predictor and response variables.
Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel
2014-01-01
This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm3 at a gasification temperature of 1500 K and equivalence ratio of 0.15. PMID:27433487
International Nuclear Information System (INIS)
This short communication reports phase equilibrium data (cloud points), employing the synthetic static method, for the system {grape seed oil (GSO) + carbon dioxide (CO2) + ethanol} up to T = 343.15 K and 22.53 MPa. Experimental results were modelled using the Peng-Robinson equation of state with the classical van der Waals quadratic mixing rule (PR-vdW2). It is shown that the thermodynamic model is able to represent satisfactorily the phase behaviour of the system investigated
Sohrabi Mahboub, Mahdi; Farrokhpour, Hossein
2016-06-01
In this paper, we present the results of an extensive study on a novel approach to the molecular modeling of pure ionic liquids (ILs) that incorporates the perturbed thermodynamic linear Yukawa isotherm regularity (LYIR), which is derived based on an effective nearest neighboring pair attractive interaction of the Yukawa potential. The LYIR was used to model the densities of ILs up to high pressures (35 MPa) and in the temperature range 293.15 to 393.15 K. To use the LYIR for ILs, a simple molecular model was proposed to describe their molecular structure, in which they were considered as a liquid consisting of the ion pairs moving together in the fluid, and each ion pair was assumed to be a one-center spherical united atom. The ILs under consideration contained one of the IL cations [C2mim]+, [C4mim]+, [C7mim]+, [C8mim]+, [C3mpy]+, [C3mpip]+, [C3mpyr]+ or [C4mpyr]+, and one of the IL anions [BF4]-, [C(CN)3]-, [CF3SO4]- or [NTf2]-. The reliability and physical significance of the parameters as well as the proposed molecular model were tested by calculating the densities of pure imidazolium-, pyridinium-, piperidinium- and pyrrolidimium-based ILs. The results showed that the LYIR can be used to predict and reproduce the density of ILs in good agreement with the experimental data. In addition, the LYIR enabled us to determine the physical quantities, such as an effective Yukawa screening length, λ eff, the product of the effective energy well depth and the effective coordination number, (ɛ eff/k)z eff, the contribution of the non-reference thermal pressure and also the influence of the anionic and cationic structure on the λ eff parameter. The standard deviation of the IL densities predicted in this work is lower than those calculated by the one other important equation of state reported in the literature.
Canonical and non-canonical pathways of osteoclast formation
Knowles, H.J.; Athanasou, N A
2009-01-01
Physiological and pathological bone resorption is mediated by osteoclasts, multinucleated cells which are formed by the fusion of monocyte / macrophage precursors. The canonical pathway of osteoclast formation requires the presence of the receptor activator for NFkB ligand (RANKL) and macrophage colony stimulating factor (M-CSF). Noncanonical pathways of osteoclast formation have been described in which cytokines / growth factors can substitute for RANKL or M-CSF to...
Irreversible thermodynamic description of interacting dark energy - dark matter cosmological models
Harko, Tiberiu; Lobo, Francisco S N
2012-01-01
We investigate the interaction between dark energy and dark matter in the framework of irreversible thermodynamics of open systems with matter creation/annihilation. We consider dark energy and dark matter as an interacting two component (scalar field and "ordinary" dark matter) cosmological fluid in a homogeneous spatially flat and isotropic Friedmann-Robertson-Walker (FRW) Universe. The thermodynamics of open systems as applied together with the gravitational field equations to the two comp...
DEFF Research Database (Denmark)
Bakkedal, Morten B.; Shang, Shu- Li; Liu, Zi-Kui;
2016-01-01
A complete first-principles thermodynamic model was developed and applied to hexagonal close-packed structure ε-Fe3N. The electronic structure was calculated using density functional theory and the quasiharmonic phonon approximation to determine macroscopic thermodynamic properties at finite temp...
Juhász, Zoltán
2016-01-01
A statistical-type model is developed to describe the ion production and electron emission in collisions of (molecular) ions with atoms. The model is based on the Boltzmann population of the bound electronic energy levels of the quasi molecule formed in the collision and the discretized continuum. The discretization of the continuum is implemented by a free electron gas in a box model assuming an effective square potential of the quasi molecule. The temperature of the electron gas is calculated by taking into account a thermodynamically adiabatic process due to the change of the effective volume of the quasi molecule as the system evolves. The system may undergo a transition with a small probability from the discretized continuum to the states of the complementary continuum. It is assumed that these states are decoupled from the thermodynamic time development. The decoupled states overwhelmingly determine the yield of the asymptotically observed fragment ions. The main motivation of this work is to describe t...
Thermodynamic Perturbation Theory for Solid-Liquid Phase Transition of Lennard-Jones Model
Institute of Scientific and Technical Information of China (English)
ZHOUShi-Qi; ZHANGXiao-Qi
2004-01-01
Both a free volume approach for Helmholtz free energy and a theoretically-based fitted formula for radial distribution function (rdf) of hard sphere solid are employed to describe the Helmholtz free energy of Lennard-Jones solid in the framework of the first order thermodynamic perturbation theory, which also is employed for the uniform Lennard Jones fluid. The dividing of the Lennard-Jones potential follows from the INCA prescription, but the specification of the equivalent hard sphere diameter is determined by a simple iteration procedure devised originally for liquid state, but extended to solid state in the present study. Two hundred shells are used in the rdf to get an accurate perturbation term.The present approach is very accurate for the description of excess Helmholtz free energy of LJ solid, but shows some deviation from the simulation for excess Helmholtz free energy of uniform LJ fluid when the reduced temperature kT/ε is higher then 5. The present approach is satisfactory for description of solid-liquid phase transition of the Lennard-Jones model.
Thermodynamic Perturbation Theory for Solid-Liquid Phase Transition of Lennard-Jones Model
Institute of Scientific and Technical Information of China (English)
ZHOU Shi-Qi; ZHANG Xiao-Qi
2004-01-01
Both a free volume approach for Helmholtz free energy and a theoretically-based fitted formula for radial distribution function (rdf) of hard sphere solid are employed to describe the Helmholtz free energy of Lennard-Jones solid in the framework of the first order thermodynamic perturbation theory, which also is employed for the uniform LennardJones fluid. The dividing of the Lennard-Jones potential follows from the WCA prescription, but the specification of the equivalent hard sphere diameter is determined by a simple iteration procedure devised originally for liquid state, but extended to solid state in the present study. Two hundred sheiks are used in the rdf to get an accurate perturbation term.The present approach is very accurate for the description of excess Helmholtz free energy of LJ solid, but shows some deviation from the simulation for excess Helmholtz free energy of uniform LJ fluid when the reduced temperature kT/ε is higher then 5. The present approach is satisfactory for description of solid-liquid phase transition of the Lennard-Jones model.
Xu, Wen-Sheng; Freed, Karl F.
2015-07-01
The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in Paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear telechelic polymer melts. Our calculations imply that chain stiffness promotes self-assembly of linear telechelic polymer melts that assemble on cooling when either polymer volume fraction ϕ or temperature T is high, but opposes self-assembly when both ϕ and T are sufficiently low. This allows us to identify a boundary line in the ϕ-T plane that separates two regions of qualitatively different influence of chain stiffness on self-assembly. The enthalpy and entropy of self-assembly are usually treated as adjustable parameters in classical Flory-Huggins type theories for the equilibrium self-assembly of polymers, but they are demonstrated here to strongly depend on chain stiffness. Moreover, illustrative calculations for the dependence of the entropy density of linear telechelic polymer melts on chain stiffness demonstrate the importance of including semiflexibility within the LCT when exploring the nature of glass formation in models of linear telechelic polymer melts.
Energy Technology Data Exchange (ETDEWEB)
Xu, Wen-Sheng, E-mail: wsxu@uchicago.edu [James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Freed, Karl F., E-mail: freed@uchicago.edu [James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Department of Chemistry, The University of Chicago, Chicago, Illinois 60637 (United States)
2015-07-14
The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in Paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear telechelic polymer melts. Our calculations imply that chain stiffness promotes self-assembly of linear telechelic polymer melts that assemble on cooling when either polymer volume fraction ϕ or temperature T is high, but opposes self-assembly when both ϕ and T are sufficiently low. This allows us to identify a boundary line in the ϕ-T plane that separates two regions of qualitatively different influence of chain stiffness on self-assembly. The enthalpy and entropy of self-assembly are usually treated as adjustable parameters in classical Flory-Huggins type theories for the equilibrium self-assembly of polymers, but they are demonstrated here to strongly depend on chain stiffness. Moreover, illustrative calculations for the dependence of the entropy density of linear telechelic polymer melts on chain stiffness demonstrate the importance of including semiflexibility within the LCT when exploring the nature of glass formation in models of linear telechelic polymer melts.
Thermodynamic Modeling and Analysis of an Optical Electric-Field Sensor
Directory of Open Access Journals (Sweden)
Xia Xiao
2015-03-01
Full Text Available The stability of the optical electric field sensor (OEFS in actual operation is affected by environmental factors such as temperature and SF6 (sulfur hexafluoride. To analyze the operational environment parameters affecting the optical properties of crystals, a thermodynamic model of the OEFS in which the optical properties of the crystal are changed by the first-order effects and the second-order effects was established. The intensity parameters such as electric, stress and temperature fields were introduced. The theoretical analysis results show that under temperature, stress and electric field conditions, the optical properties of the sensing crystals are no longer changed only by the electro-optic effect, but also by the temperature and the stress fields. Further synthesis suggests the expected optical property changes under the effect of the environment fields. OEFS tests show that the accuracy of OEFS is dependent on temperature with a ratio error of −0.8%~1.5% in the temperature range from −25 °C to +40 °C.
The Use of VMD Data/Model to Test Different Thermodynamic Models for Vapour-Liquid Equilibrium
DEFF Research Database (Denmark)
Abildskov, Jens; Azquierdo-Gil, M.A.; Jonsson, Gunnar Eigil
2004-01-01
Vacuum membrane distillation (VMD) has been studied as a separation process to remove volatile organic compounds from aqueous streams. A vapour pressure difference across a microporous hydrophobic membrane is the driving force for the mass transport through the membrane pores (this transport take...... place in vapour phase). The vapour pressure difference is obtained in VMD processes by applying a vacuum on one side of the membrane. The membrane acts as a mere support for the liquid-vapour equilibrium. The evaporation of the liquid stream takes place on the feed side of the membrane...... values; membrane type: PTFE/PP/PVDF; feed flow rate; feed temperature. A comparison is made between different thermodynamic models for calculating the vapour-liquid equilibrium at the membrane/pore interface. (C) 2004 Elsevier B.V. All rights reserved....
International Nuclear Information System (INIS)
Highlights: → We measured phase behavior for the system involving {CO2 + biodiesel + methanol}. → The saturation pressures were obtained using a variable-volume view cell. → The experimental data were modeled using PR-vdW2 and PR-WS equations of state. - Abstract: The main objective of this work was to investigate the high pressure phase behavior of the binary systems {CO2(1) + methanol(2)} and {CO2(1) + soybean methyl esters (biodiesel)(2)} and the ternary system {CO2(1) + biodiesel(2) + methanol(3)} were determined. Biodiesel was produced from soybean oil, purified, characterized and used in this work. The static synthetic method, using a variable-volume view cell, was employed to obtain the experimental data in the temperature range of (303.15 to 343.15) K and pressures up to 21 MPa. The mole fractions of carbon dioxide were varied according to the systems as follows: (0.2383 to 0.8666) for the binary system {CO2(1) + methanol(2)}; (0.4201 to 0.9931) for the binary system {CO2(1) + biodiesel(2)}; (0.4864 to 0.9767) for the ternary system {CO2(1) + biodiesel(2) + methanol(3)} with a biodiesel to methanol molar ratio of (1:3); and (0.3732 to 0.9630) for the system {CO2 + biodiesel + methanol} with a biodiesel to methanol molar ratio of (8:1). For these systems, (vapor + liquid), (liquid + liquid), (vapor + liquid + liquid) transitions were observed. The phase equilibrium data obtained for the systems were modeled using the Peng-Robinson equation of state with the classical van der Waals (PR-vdW2) and Wong-Sandler (PR-WS) mixing rules. Both thermodynamic models were able to satisfactorily correlate the phase behavior of the systems investigated and the PR-WS presented the best performance.
Fort, Jérôme; Porter, Warren P; Grémillet, David
2009-08-01
Studying the energetics of marine top predators such as seabirds is essential to understand processes underlying adult winter survival and its impact on population dynamics. Winter survival is believed to be the single most important life-history trait in long-lived species but its determinants are largely unknown. Seabirds are inaccessible during this season, so conventional metabolic studies are extremely challenging and new approaches are needed. This paper describes and uses a state-of-the-art mechanistic model, Niche Mapper, to predict energy expenditure and food requirements of the two main seabird species wintering in the northwest Atlantic. We found that energy demand increased throughout the winter phase in both species. Across this period, mean estimated daily energy requirements were 1306 kJ day(-1) for Brünnich's guillemots (Uria lomvia) and 430 kJ day(-1) for little auks (Alle alle) wintering off Greenland and Newfoundland. Mean estimated daily food requirements were 547 g wet food day(-1) for Brünnich's guillemots, and 289 g wet food day(-1) for little auks. For both species and both wintering sites, our model predicts a sharp increase in energy expenditure between November and December, primarily driven by climatic factors such as air temperature and wind speed. These findings strongly suggest the existence of an energetic bottleneck for North Atlantic seabirds towards the end of the year, a challenging energetic phase which might explain recurrent events of winter mass-mortality, so called 'seabird winter wrecks'. Our study therefore emphasizes the relevance of thermodynamics/biophysical modelling for investigating the energy balance of wintering marine top predators and its interplay with survival and population dynamics in the context of global change. PMID:19617442
Thermodynamic limit in number theory: Riemann-Beurling gases
Julia, B. L.
1994-03-01
We study the grand canonical version of a solved statistical model, the Riemann gas: a collection of bosonic oscillators with energies the logarithms of the prime numbers. The introduction of a chemical potential μ amounts to multiply each prime by e -μ, the corresponding gases could be called Beurling gases because they are defined by the choice of appropriate generalized primes when considered as canonical ensembles; one finds generalized Hagedorn singularities in the temperature. The discrete spectrum can be treated as continuous in its high energy region; this approximation allows us to study the high energy level density and is applied to Beurling gases. It is expected to be accurate for the high temperature behaviour. One model (the logarithmic gases) will be studied in more detail, it corresponds to the choice of all the integers strictly larger than one as Beurling primes; we give an explicit formula for its grand canonical thermodynamic potential F - μ N in terms of a hypergeometric function and check the approximation on the Hagedorn phenomenon. Related physical situations include string theories and quark deconfinement where one needs a better understanding of the nature of the Hagedorn transitions.
Energy Technology Data Exchange (ETDEWEB)
M.S. Gruszkiewiez; D.A. Palmer; R.D. Springer; P. Wang; A. Anderko
2006-09-14
A comprehensive model has been established for calculating thermodynamic properties of multicomponent aqueous systems containing the Na{sup +}, K{sup +}, Mg{sup 2+}, Ca{sup 2+}, Cl{sup -}, and NO{sub 3}{sup -} ions. The thermodynamic framework is based on a previously developed model for mixed-solvent electrolyte solutions. The framework has been designed to reproduce the properties of salt solutions at temperatures ranging from the freezing point to 300 C and concentrations ranging from infinite dilution to the fused salt limit. The model has been parameterized using a combination of an extensive literature database and new isopiestic measurements for thirteen salt mixtures at 140 C. The measurements have been performed using Oak Ridge National Laboratory's (ORNL) previously designed gravimetric isopiestic apparatus, which makes it possible to detect solid phase precipitation. Water activities are reported for mixtures with a fixed ratio of salts as a function of the total apparent salt mole fraction. The isopiestic measurements reported here simultaneously reflect two fundamental properties of the system, i.e., the activity of water as a function of solution concentration and the occurrence of solid-liquid transitions. The thermodynamic model accurately reproduces the new isopiestic data as well as literature data for binary, ternary and higher-order subsystems. Because of its high accuracy in calculating vapor-liquid and solid-liquid equilibria, the model is suitable for studying deliquescence behavior of multicomponent salt systems.
Titchmarsh-Weyl theory for canonical systems
Directory of Open Access Journals (Sweden)
Keshav Raj Acharya
2014-11-01
Full Text Available The main purpose of this paper is to develop Titchmarsh- Weyl theory of canonical systems. To this end, we first observe the fact that Schrodinger and Jacobi equations can be written into canonical systems. We then discuss the theory of Weyl m-function for canonical systems and establish the relation between the Weyl m-functions of Schrodinger equations and that of canonical systems which involve Schrodinger equations.
On the Thermodynamic Geometry of BTZ Black Holes
Sarkar, Tapobrata; Tiwari, Bhupendra Nath; Sarkar, Tapobrata; Sengupta, Gautam; Tiwari, Bhupendra Nath
2006-01-01
We investigate the Ruppeiner geometry of the thermodynamic state space of a general class of BTZ black holes. It is shown that the thermodynamic geometry is flat for both the rotating BTZ and the BTZ Chern Simons black holes in the canonical ensemble. We further investigate the inclusion of thermal fluctuations to the canonical entropy of the BTZ Chern Simons black holes and show that the leading logartithmic correction due to Carlip is reproduced. We establish that the inclusion of thermal fluctuations induces a non zero scalar curvature to the thermodynamic geometry.
Efficient computations of quantum canonical Gibbs state in phase space.
Bondar, Denys I; Campos, Andre G; Cabrera, Renan; Rabitz, Herschel A
2016-06-01
The Gibbs canonical state, as a maximum entropy density matrix, represents a quantum system in equilibrium with a thermostat. This state plays an essential role in thermodynamics and serves as the initial condition for nonequilibrium dynamical simulations. We solve a long standing problem for computing the Gibbs state Wigner function with nearly machine accuracy by solving the Bloch equation directly in the phase space. Furthermore, the algorithms are provided yielding high quality Wigner distributions for pure stationary states as well as for Thomas-Fermi and Bose-Einstein distributions. The developed numerical methods furnish a long-sought efficient computation framework for nonequilibrium quantum simulations directly in the Wigner representation. PMID:27415384
Functional Multiple-Set Canonical Correlation Analysis
Hwang, Heungsun; Jung, Kwanghee; Takane, Yoshio; Woodward, Todd S.
2012-01-01
We propose functional multiple-set canonical correlation analysis for exploring associations among multiple sets of functions. The proposed method includes functional canonical correlation analysis as a special case when only two sets of functions are considered. As in classical multiple-set canonical correlation analysis, computationally, the…
Nandy, Lucy; Ohm, Peter B; Dutcher, Cari S
2016-06-23
Organic acids make up a significant fraction of the organic mass in atmospheric aerosol particles. The calculation of gas-liquid-solid equilibrium partitioning of the organic acid is therefore critical for accurate determination of atmospheric aerosol physicochemical properties and processes such as new particle formation and activation to cloud condensation nuclei. Previously, an adsorption isotherm-based statistical thermodynamic model was developed for capturing solute concentration-activity relationships for multicomponent aqueous solutions over the entire concentration range (Dutcher et al. J. Phys. Chem. C/A 2011, 2012, 2013), with model parameters for energies of adsorption successfully related to dipole-dipole electrostatic forces in solute-solvent and solvent-solvent interactions for both electrolytes and organics (Ohm et al. J. Phys. Chem. A 2015). However, careful attention is needed for weakly dissociating semivolatile organic acids. Dicarboxylic acids, such as malonic acid and glutaric acid are treated here as a mixture of nondissociated organic solute (HA) and dissociated solute (H(+) + A(-)). It was found that the apparent dissociation was greater than that predicted by known dissociation constants alone, emphasizing the effect of dissociation on osmotic and activity coefficient predictions. To avoid additional parametrization from the mixture approach, an expression was used to relate the Debye-Hückel hard-core collision diameter to the adjustable solute-solvent intermolecular distance. An improved reference state treatment for electrolyte-organic aqueous mixtures, such as that observed here with partial dissociation, has also been proposed. This work results in predictive correlations for estimation of organic acid and water activities for which there is little or no activity data. PMID:27222917
International Nuclear Information System (INIS)
The ORC (organic Rankine cycle) is an established technology for converting low temperature heat to electricity. Knowing that most of the commercially available ORCs are of the subcritical type, there is potential for improvement by implementing new cycle architectures. The cycles under consideration are: the SCORC (subcritical ORC), the TCORC (transcritical ORC) and the PEORC (partial evaporation ORC). Care is taken to develop an optimization strategy considering various boundary conditions. The analysis and comparison is based on an exergy approach. Initially 67 possible working fluids are investigated. In successive stages design constraints are added. First, only environmentally friendly working fluids are retained. Next, the turbine outlet is constrained to a superheated state. Finally, the heat carrier exit temperature is restricted and addition of a recuperator is considered. Regression models with low computational cost are provided to quickly evaluate each design implications. The results indicate that the PEORC clearly outperforms the TCORC by up to 25.6% in second law efficiency, while the TCORC outperforms the SCORC by up to 10.8%. For high waste heat carrier inlet temperatures the performance gain becomes small. Additionally, a high performing environmentally friendly working fluid for the TCORC is missing at low heat carrier temperatures (100 °C). - Highlights: • Thermodynamic analysis of subcritical, transcritical and partial evaporation ORC. • Regression models are provided to quickly assess design implications. • Performance gain up to 25.6% for PEORC compared to TCORC. • Performance gain up to 10.8% for TCORC compared to SCORC. • Opportunity for new low temperature environmentally friendly working fluids
Energy Technology Data Exchange (ETDEWEB)
Backman, R. [Aabo Akademi, Turku (Finland); Eriksson, G. [LTH/RWTH (Germany); Sundstroem, K. [Tampella Power Oy, Tampere (Finland)
1996-12-31
The Aabo Advisor is a computer based program intended to provide information about the high temperature ash and fluegas chemistry in pulping spent black liquor recovery boilers of kraft pulp mills. The program can be used for predictions of a variety of furnace and flue gas phenomena, such as fireside fouling of the heat exchanger surfaces caused by the flue gas particulate matter, emissions of SO{sub 2}(g), HCl(g) and NO{sub x}(g) with the flue gas etc. The program determines the composition of the fluegas as well as the amount and composition of the two typical fly ash fractions found in recovery boiler fluegases, the condensed fly ash particles and the carry over particles. These data are used for calculating the melting behavior of the fly ash present at different locations in the boiler and this characteristic behavior is used for the fireside fouling predictions. The program may also be used for studying how different mill processes affecting the black liquor composition affects on the fireside chemistry of the recovery boiler. As input data for the calculations only a few boiler operation parameters and the composition of the black liquor is required. The calculations are based on a one-dimensional, multi-stage chemistry model where both thermodynamic equilibrium calculations and stoichiometric material balances are used. The model calculates at first the chemistry in the lower furnace and smelt after which it moves to the upper furnace and the radiative parts of the fluegas channel. As the last block the program calculates the chemistry in the convective part, the electrostatic precipitator cath and stack. The results from each block are presented in tables, key numbers and melt curves representing the fluegas or fly ash fraction present at each location
Vesiculation in rhyolite at low H2O contents: A thermodynamic model
Ryan, Amy G.; Russell, James K.; Hess, Kai-Uwe; Phillion, Andre B.; Dingwell, Donald B.
2015-12-01
We present experimental data on the thermodynamics and kinetics of bubble nucleation and growth in weakly H2O-oversaturated rhyolitic melts. The high-temperature (900-1100°C) experiments involve heating of rhyolitic obsidian from Hrafntinnuhryggur, Krafla, Iceland to above their glass transition temperature (Tg ˜ 690°C) at 0.1 MPa for times of 0.25-24 h. During experiments, the rhyolite cores increase in volume as H2O vapor-filled bubbles nucleate and expand. The extent of vesiculation, as tracked by porosity, is mapped in temperature-time (T-t) space. At constant temperature and for a characteristic dwell time, the rhyolite cores achieve a maximum volume where the T-t conditions reach thermochemical equilibrium. For each T-t snapshot of vesiculation, we use 3-D analysis of X-ray computed tomographic (XCT) images of the quenched cores to obtain the bubble number density (BND) and bubble-size distribution (BSD). BNDs for the experimental cores are insensitive to T and t, indicating a single nucleation event. All BSDs converge to a common distribution, independent of T, melt viscosity (η), or initial degree of saturation, suggesting a common growth process. We use these data to calibrate an empirical model for predicting the rates and amounts of vesiculation in rhyolitic melts as a function of η and thermochemical affinity (A): two computable parameters that are dependent on T, pressure and H2O content. The model reproduces the experimental data set and data from the literature to within experimental error, and has application to natural volcanic systems where bubble formation and growth are not diffusion limited (e.g., lavas, domes, ignimbrites, conduit infill).
On the relation of canonical and covariant formulations of Loop Quantum Gravity
Zipfel, Antonia
2015-01-01
Loop Quantum Gravity (LQG) is a background independent approach towards a quantum theory of gravity that splits into a canonical and a covariant branch the latter of which is also often called spin foam model. The spin foam model can only be derived formally from a constrained BF-theory that is discretized prior to quantization so that the resulting quantum theory is not continuous while canonical LQG rests on a true representation of the continuum canonical commutation relations at the kinem...
Thermodynamic instability of nonlinearly charged black holes in gravity's rainbow
International Nuclear Information System (INIS)
Motivated by the violation of Lorentz invariance in quantum gravity, we study black hole solutions in gravity's rainbow in the context of Einstein gravity coupled with various models of nonlinear electrodynamics. We regard an energy dependent spacetime and obtain the related metric functions and electric fields. We show that there is an essential singularity at the origin which is covered by an event horizon. We also compute the conserved and thermodynamical quantities and examine the validity of the first law of thermodynamics in the presence of rainbow functions. Finally, we investigate the thermal stability conditions for these black hole solutions in the context of canonical ensemble. We show that the thermodynamical structure of the solutions depends on the choices of nonlinearity parameters, charge, and energy functions. (orig.)
Thermodynamic instability of nonlinearly charged black holes in gravity's rainbow
Energy Technology Data Exchange (ETDEWEB)
Hendi, S.H. [Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM), Maragha (Iran, Islamic Republic of); Panahiyan, S. [Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of); Shahid Beheshti University, Physics Department, Tehran (Iran, Islamic Republic of); Panah, B.E.; Momennia, M. [Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of)
2016-03-15
Motivated by the violation of Lorentz invariance in quantum gravity, we study black hole solutions in gravity's rainbow in the context of Einstein gravity coupled with various models of nonlinear electrodynamics. We regard an energy dependent spacetime and obtain the related metric functions and electric fields. We show that there is an essential singularity at the origin which is covered by an event horizon. We also compute the conserved and thermodynamical quantities and examine the validity of the first law of thermodynamics in the presence of rainbow functions. Finally, we investigate the thermal stability conditions for these black hole solutions in the context of canonical ensemble. We show that the thermodynamical structure of the solutions depends on the choices of nonlinearity parameters, charge, and energy functions. (orig.)
Müller, Ingo
1993-01-01
Physicists firmly believe that the differential equations of nature should be hyperbolic so as to exclude action at a distance; yet the equations of irreversible thermodynamics - those of Navier-Stokes and Fourier - are parabolic. This incompatibility between the expectation of physicists and the classical laws of thermodynamics has prompted the formulation of extended thermodynamics. After describing the motifs and early evolution of this new branch of irreversible thermodynamics, the authors apply the theory to mon-atomic gases, mixtures of gases, relativistic gases, and "gases" of phonons and photons. The discussion brings into perspective the various phenomena called second sound, such as heat propagation, propagation of shear stress and concentration, and the second sound in liquid helium. The formal mathematical structure of extended thermodynamics is exposed and the theory is shown to be fully compatible with the kinetic theory of gases. The study closes with the testing of extended thermodynamics thro...
Ghosh, Rahul
2012-01-01
The present study is motivated by the study of reference [1], where the generalized second law of thermodynamics has been investigated for a flat FRW universe for two viable models of $f(T)$ gravity. In the present work, we have considered a non-flat universe and accordingly studied the behaviors of equation of state parameter and deceleration parameter. Subsequently, using the first law of thermodynamics we derived the expressions for the time derivative of the total entropy of a universe enveloped by apparent horizon. In the next phase, with the choice of scale factor pertaining to an emergent universe we have investigated the sign of the time derivatives of total entropy for three viable models of $f(T)$ gravity.
Thermodynamics and higher order moments in SU(3) linear $\\sigma$-model with gluonic quasi-particles
Tawfik, Abdel Nasser
2014-01-01
In framework of linear $\\sigma$-model (LSM) with three quark flavors, the chiral phase-diagram at finite temperature and density is investigated. At temperatures higher than the critical temperature ($ T_c $), we added to LSM the gluonic sector from the quasi-particle model (QPM), which assumes that the interacting gluons in the strongly interacting matter, the quark-gluon plasma (QGP), are phenomenologically the same as non-interacting massive quasi-particles. The dependence of the chiral condensates of strange and non-strange quarks on temperature and chemical potential is analysed. Then, we have calculated the thermodynamics in the new approach (combination of LSM and QPM). Confronting the results with recent lattice QCD simulations shows an excellent agreement in almost all thermodynamic quantities. The first and second order moments of particle multiplicity are studied in dependence on the chemical potential but at fixed temperature and on the chemical potential but at fixed temperature. These are implem...
Hessian geometry and entanglement thermodynamics
Matsueda, Hiroaki
2015-01-01
We reconstruct entanglement thermodynamics by means of Hessian geometry, since this method exactly generalizes thermodynamics into much wider exponential family cases including quantum entanglement. Starting with the correct first law of entanglement thermodynamics, we derive that a proper choice of the Hessian potential leads to both of the entanglement entropy scaling for quantum critical systems and hyperbolic metric (or AdS space with imaginary time). We also derive geometric representation of the entanglement entropy in which the entropy is described as integration of local conserved current of information flowing across an entangling surface. We find that the entangling surface is equivalent to the domain boundary of the Hessian potential. This feature originates in a special property of critical systems in which we can identify the entanglement entropy with the Hessian potential after the second derivative by the canonical parameters, and this identification guarantees violation of extensive nature of ...
Directory of Open Access Journals (Sweden)
Zhang F.
2014-01-01
Full Text Available By means of CALPHAD approach, thermodynamic assessments of the Mg-Pb and Mg-Bi systems were carried out based on the available experimental data including thermodynamic properties and phase equilibrium data. The liquid phase was described with both the substitutional solution model and the associate model, and two sets of self-consistent thermodynamic parameters for the Mg-Pb and Mg-Bi systems were obtained, respectively. It was found that the associate model can account for the experimental data more satisfactorily than the substitutional solution one, especially for the liquid phase with the short-range order behavior.
Work producing reservoirs: Stochastic thermodynamics with generalized Gibbs ensembles.
Horowitz, Jordan M; Esposito, Massimiliano
2016-08-01
We develop a consistent stochastic thermodynamics for environments composed of thermodynamic reservoirs in an external conservative force field, that is, environments described by the generalized or Gibbs canonical ensemble. We demonstrate that small systems weakly coupled to such reservoirs exchange both heat and work by verifying a local detailed balance relation for the induced stochastic dynamics. Based on this analysis, we help to rationalize the observation that nonthermal reservoirs can increase the efficiency of thermodynamic heat engines. PMID:27627226
Work producing reservoirs: Stochastic thermodynamics with generalized Gibbs ensembles
Horowitz, Jordan M.; Esposito, Massimiliano
2016-08-01
We develop a consistent stochastic thermodynamics for environments composed of thermodynamic reservoirs in an external conservative force field, that is, environments described by the generalized or Gibbs canonical ensemble. We demonstrate that small systems weakly coupled to such reservoirs exchange both heat and work by verifying a local detailed balance relation for the induced stochastic dynamics. Based on this analysis, we help to rationalize the observation that nonthermal reservoirs can increase the efficiency of thermodynamic heat engines.