Polarized quark distributions in bound nucleon and polarized EMC effect in Thermodynamical Bag Model
Energy Technology Data Exchange (ETDEWEB)
Ganesamurthy, Kuppusamy, E-mail: udckgm@sify.co [Research Department of Physics, Urumu Dhanalakshmi College, Trichy 620019 (India); Sambasivam, Raghavan, E-mail: udcsam@sify.co [Research Department of Physics, Urumu Dhanalakshmi College, Trichy 620019 (India)
2011-04-15
The polarized parton distribution functions (PDFs) and nuclear structure functions are evaluated by the phenomenological Thermodynamical Bag Model for nuclear media {sup 7}Li and {sup 27}Al. The Fermi statistical distribution function which includes the spin degree of freedom is used in this statistical model. We predict a sizeable polarized EMC effect. The results of quark spin sum and axial coupling constant of bound nucleons are compared with theoretical predictions of modified Nambu-Jona-Lasinio (NJL) model by Bentz et al.
International Nuclear Information System (INIS)
Musakhanov, M.M.
1980-01-01
The chiral bag model is considered. It is suggested that pions interact only with the surface of a quark ''bag'' and do not penetrate inside. In the case of a large bag the pion field is rather weak and goes to the linearized chiral bag model. Within that model the baryon mass spectrum, β decay axial constant, magnetic moments of baryons, pion-baryon coupling constants and their form factors are calculated. It is shown that pion corrections to the calculations according to the chiral bag model is essential. The obtained results are found to be in a reasonable agreement with the experimental data
International Nuclear Information System (INIS)
Colanero, K.; Chu, M.-C.
2002-01-01
We study a dynamical chiral bag model, in which massless fermions are confined within an impenetrable but movable bag coupled to meson fields. The self-consistent motion of the bag is obtained by solving the equations of motion exactly assuming spherical symmetry. When the bag interacts with an external meson wave we find three different kinds of resonances: fermionic, geometric, and σ resonances. We discuss the phenomenological implications of our results
Vector-Interaction-Enhanced Bag Model
Cierniak, Mateusz; Klähn, Thomas; Fischer, Tobias; Bastian, Niels-Uwe
2018-02-01
A commonly applied quark matter model in astrophysics is the thermodynamic bag model (tdBAG). The original MIT bag model approximates the effect of quark confinement, but does not explicitly account for the breaking of chiral symmetry, an important property of Quantum Chromodynamics (QCD). It further ignores vector repulsion. The vector-interaction-enhanced bag model (vBag) improves the tdBAG approach by accounting for both dynamical chiral symmetry breaking and repulsive vector interactions. The latter is of particular importance to studies of dense matter in beta-equilibriumto explain the two solar mass maximum mass constraint for neutron stars. The model is motivated by analyses of QCD based Dyson-Schwinger equations (DSE), assuming a simple quark-quark contact interaction. Here, we focus on the study of hybrid neutron star properties resulting from the application of vBag and will discuss possible extensions.
International Nuclear Information System (INIS)
DeTar, C.E.; Donoghue, J.F.
1983-01-01
We believe further progress in the bag model must come from a better understanding of QCD. The bag theory is basically a simple model of the vacuum. A ''perturbative'' vacuum of finite extent is found inside the bag, while the ''true'' vacuum is found outside. The formation of the bag can be viewed as a phase change between the two types of vacuum. In what sense does QCD support this view. There have been many recent attempts to characterize the QCD vacuum. Of particular relevance to the bag model is recent work by Hansson et al. They set out to determine the structure of the vacuum wave function by using a variational argument. Their ''trial'' wave function was inspired by the bag model, but their intention was to describe general features of QCD. Their work starts from the realization that with the usual perturbative model of the vacuum a J /sup PC/ = 0 ++ glueball state can be made with m 2 ++ glueball (C. B. Thorn, unpublished), which leads to a state with m 2 < 0 when c.m. corrections are included (65). Hansson et al show that the perturbative vacuum can lower its energy by filling up with scalar glueballs. They calculate the energy of glueballs containing two and four gluons and find that the energy of the four-gluon state is higher. Therefore the vacuum energy reaches a minimum when the glueballs start to overlap
International Nuclear Information System (INIS)
Thomas, A.W.
1981-01-01
Recent developments in the bag model, in which the constraints of chiral symmetry are explicitly included are reviewed. The model leads to a new understanding of the Δ-resonance. The connection of the theory with current algebra is clarified and implications of the model for the structure of the nucleon are discussed
International Nuclear Information System (INIS)
Burinskii, A.
2015-01-01
The Kerr–Newman (KN) black hole (BH) solution exhibits the external gravitational and electromagnetic field corresponding to that of the Dirac electron. For the large spin/mass ratio, a ≫ m, the BH loses horizons and acquires a naked singular ring creating two-sheeted topology. This space is regularized by the Higgs mechanism of symmetry breaking, leading to an extended particle that has a regular spinning core compatible with the external KN solution. We show that this core has much in common with the known MIT and SLAC bag models, but has the important advantage of being in accordance with the external gravitational and electromagnetic fields of the KN solution. A peculiar two-sheeted structure of Kerr’s gravity provides a framework for the implementation of the Higgs mechanism of symmetry breaking in configuration space in accordance with the concept of the electroweak sector of the Standard Model. Similar to other bag models, the KN bag is flexible and pliant to deformations. For parameters of a spinning electron, the bag takes the shape of a thin rotating disk of the Compton radius, with a ring–string structure and a quark-like singular pole formed at the sharp edge of this disk, indicating that the considered lepton bag forms a single bag–string–quark system
International Nuclear Information System (INIS)
Hasenfratz, P.; Kuti, J.
1978-01-01
The quark bag model is reviewed here with particular emphasis on spectroscopic applications and the discussion of exotic objects as baryonium, gluonium, and the quark phase of matter. The physical vacuum is pictured in the model as a two-phase medium. In normal phase of the vacuum, outside hadrons, the propagation of quark and gluon fields is forbidden. When small bubbles in a second phase are created in the medium of the normal phase with a characteristic size of one fermi, the hadron constituent fields may propagate inside the bubbles in normal manner. The bubble (bag) is stabilized against the pressure of the confined hadron constituent fields by vacuum pressure and surface tension. Inside the bag the colored quarks and gluons are governed by the equations of quantum chromodynamics. (Auth.)
International Nuclear Information System (INIS)
Wilets, L.; Bickeboeller, M.; Birse, M.C.
1985-01-01
A summary of recent and current research on the Soliton Bag Model is presented. The unique feature of the model, namely dynamics, is emphasized, since this permits calculation of reactions within the framework of a covariant effective Lagrangian. One gluon exchange effects are included. 17 refs., 3 figs
International Nuclear Information System (INIS)
Pilotto, F.; Vasconcellos, C.A.Z.; Coelho, H.T.
2001-01-01
In this work we develop a new version of the fuzzy bag model. Th main ideas is to include the conservation of energy and momentum in the model. This feature is not included in the original formulation of the fuzzy bag model, but is of paramount importance to interpret the model as being a bag model - that, is a model in which the outward pressure of the quarks inside the bag is balanced by the inward pressure of the non-perturbative vacuum outside the bag - as opposed to a relativistic potential model, in which there is no energy-momentum conservation. In the MT bag model, as well as in the original version of the fuzzy bag model, the non-perturbative QCD vacuum is parametrized by a constant B in the Lagrangian density. One immediate consequence of including energy-momentum conservation in the fuzzy bag model is that the bag constant B will acquire a radial dependence, B = B(r). (author)
Energy Technology Data Exchange (ETDEWEB)
Pilotto, F.; Vasconcellos, C.A.Z. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Inst. de Fisica; Coelho, H.T. [Pernambuco Univ., Recife, PE (Brazil). Inst. de Fisica
2001-07-01
In this work we develop a new version of the fuzzy bag model. Th main ideas is to include the conservation of energy and momentum in the model. This feature is not included in the original formulation of the fuzzy bag model, but is of paramount importance to interpret the model as being a bag model - that, is a model in which the outward pressure of the quarks inside the bag is balanced by the inward pressure of the non-perturbative vacuum outside the bag - as opposed to a relativistic potential model, in which there is no energy-momentum conservation. In the MT bag model, as well as in the original version of the fuzzy bag model, the non-perturbative QCD vacuum is parametrized by a constant B in the Lagrangian density. One immediate consequence of including energy-momentum conservation in the fuzzy bag model is that the bag constant B will acquire a radial dependence, B = B(r). (author)
Bag model with diffuse surface
International Nuclear Information System (INIS)
Phatak, S.C.
1986-01-01
The constraint of a sharp bag boundary in the bag model is relaxed in the present work. This has been achieved by replacing the square-well potential of the bag model by a smooth scalar potential and introducing a term similar to the bag pressure term. The constraint of the conservation of the energy-momentum tensor is used to obtain an expression for the added bag pressure term. The model is then used to determine the static properties of the nucleon. The calculation shows that the rms charge radius and the nucleon magnetic moment are larger than the corresponding bag model values. Also, the axial vector coupling constant and the πNN coupling constant are in better agreement with the experimental values
Quantum chromodynamics, chiral symmetry and bag models
International Nuclear Information System (INIS)
Soyeur, M.
1983-08-01
This course deals with the following subjects: quarks; quantum chromodynamics (the classical Lagrangian of QCD, quark masses, the classical equations of motion of QCD, general properties, lattices); chiral symmetry (massless free Dirac theory, realizations, the σ-model); the M.I.T. bag model (basic assumptions and equations of motion, spherical cavity approximation, properties of hadrons); the chiral bag models (basic assumptions, the cloudy bag model, the little bag model); non-topological soliton bag models
The Chiral bag model and the little bag
International Nuclear Information System (INIS)
Vento, Vincent.
1980-11-01
We review the properties of the existing solutions to the Chiral bag equations of motion and discuss how the 'little bag' picture could come about in this scheme. Our analysis leads to a model which is qualitatively similar to the naive quark model with pion cloud corrections. We use this latter approach to look for pion cloud signatures in experimental data
Translational invariance in bag model
International Nuclear Information System (INIS)
Megahed, F.
1981-10-01
In this thesis, the effect of restoring the translational invariance to an approximation to the MIT bag model on the calculation of deep inelastic structure functions is investigated. In chapter one, the model and its major problems are reviewed and Dirac's method of quantisation is outlined. This method is used in chapter two to quantise a two-dimensional complex scalar bag and formal expressions for the form factor and the structure functions are obtained. In chapter three, the expression for the structure function away from the Bjorken limit is studied. The corrections to the L 0 - approximation to the structure function is calculated in chapter four and it is shown to be large. Finally, in chapter five, a bag-like model for kinematic corrections to structure functions is introduced and agreement with data between 2 and 6 (GeV/C) 2 is obtained. (author)
International Nuclear Information System (INIS)
Wilets, L.
1988-01-01
Soliton models are well-suited for dynamical calculations, such as hadron-hadron interactions and collisions, since for each variable in the Lagrangian the time derivative of that variable also appears. For such models, constrained (deformed) mean field solutions provide a basis for generator coordinate dynamical calculations. This requires the solution of a large number of coupled, nonlinear, differential equations involving the quark and scalar fields. The Henyey-Wilets method reduces the problem to the solution of a set of coupled, linear, inhomogeneous, differential equations to be iterated. In the chromodielectric model, color confinement is effected by the self and mutual interactios of the quarks through the chromelectric field. This requires the self-consistent calculation of the gluon propagator in a spatially varying dielectric function. This now involves the solution of a set of coupled, nonlinear integro-differential equations, which can be linearized and solved by iterations. The problem is computation intensive. 20 refs
A deformable bag model of hadrons, 1
International Nuclear Information System (INIS)
Ui, Haruo; Saito, Koich
1983-01-01
As a generalization of the MIT spherical bag model, we construct the spheroidal bag model of hadron with an arbitrary eccentricity. This generalization is made by slightly modifying the MIT linear boundary condition: The linear boundary condition is examined in detail. Our model always satisfies two necessary requirements of the MIT bag model - i.e., n.j = 0, no quark colour flux leaves the bag, and q-barq = 0, the scalar density of quark should vanish on the bag surface- and it reduces to the MIT spherical bag model in the limit of zero-eccentricity. Lagrangian formalism of our model is briefly described. The eigenfrequencies of a single massless quark confined in this spheroidal bag are numerically calculated. We obtain the level-splitting of the excited quark orbits, which is just analogous to the well-known Nilsson's splitting of single particle orbits in deformed nuclei. By using the numerical results of the lowest orbit, the effect of the bag-deformation on the mass of low-lying hadrons is estimated. It is found that, although the spherical bag is stable, the quark bag is extremely soft against the quadrupole deformation. Brief discussions are added on the mechanisms which make the spherical bag more stable. (author)
Bag model with broken chiral symmetry
International Nuclear Information System (INIS)
Efrosinin, V.P.; Zaikin, D.A.
1986-01-01
A variant of the bag model in which chiral symmetry is broken and which provides a description of all the experimental data on the light hadrons, including the pion, is discussed. The pion and kaon decay constants are calculated in this model. The problem of taking into account the center-of-mass motion in bag models and the boundary conditions in the bag model with broken chiral symmetry are also discussed
Recent status of the chiral bag model
International Nuclear Information System (INIS)
Hosaka, Atsushi; Toki, Hiroshi.
1995-01-01
In this note, recent status of the chiral bag model is presented. As it combines the MIT quark bag model and the Skyrme model, the chiral bag model interpolates the two models smoothly as a function of the chiral bag radius R. The correct limit of R → ∞ is reproduced by including the higher order terms in the Ω expansion of the cranking method. It resolves the so-called small g A problem in a class of models where the semiclassical method is used. (author)
Ellipsoidal bag model for heavy quark system
International Nuclear Information System (INIS)
Bi Pinzhen; Fudan Univ., Shanghai
1991-01-01
The ellipsoidal bag model is used to describe heavy quark systems such as Qanti Q, Qanti Qg and Q 2 anti Q 2 . Instead of two step model, these states are described by an uniform picture. The potential derived from the ellipsoidal bag for Qanti Q is almost equivalent to the Cornell potential. For a Q 2 anti Q 2 system with large quark pair separation, an improvement of 70 MeV is obtained comparing with the spherical bag. (orig.)
Analysis of a classical chiral bag model
International Nuclear Information System (INIS)
Nadeau, H.
1985-01-01
The author studies a classical chiral bag model with a Mexican hat-type potential for the self-coupling of the pion fields. He assumes a static spherical bag of radius R, the hedgehog ansatz for the chiral fields and that the quarks are all in the lowest lying s state. The author has considered three classes of models, the cloudy or pantopionic bags, the little or exopionic bags and the endopionic bags, where the pions are allowed all through space, only outside the bag and only inside the bag respectively. In all cases, the quarks are confined in the interior. He calculates the bag radius R, the bag constant B and the total ground state energy R for wide ranges of the two free parameters of the theory, namely the coupling constant λ and the quark frequency omega. The author focuses the study on the endopionic bags, the least known class, and compares the results with the familiar ones of other classes
A rotating bag model for hadrons. 2
International Nuclear Information System (INIS)
Iwasaki, Masaharu
1994-01-01
The MIT bag model is modified in order to describe rotational motion of hadrons. It has a kind of 'diatomic molecular' structure; The rotational excitation of the MIT bag is described by the polarized two colored sub-bags which are connected with each other by the gluon flux. One sub-bag contains a quark and the other has an antiquark for mesons. For baryons, the latter sub-bag contains the remaining two quarks instead of the antiquark. The Regge trajectories of hadrons are explained qualitatively by our new model with the usual MIT bag parameters. In particular the Regge slopes are reproduced fairly well. It is also pointed out that the gluon flux plays an important role in the rotational motion of hadrons. (author)
Baryon excitations in the bag model
International Nuclear Information System (INIS)
Jaffe, R.L.
1976-07-01
Two recent spectroscopic applications of the bag model are discussed. The first is a study of the place of multiquark states in meson and baryon spectroscopy, and the second is an attempt to sort out the P-wave baryon excitations in a bag model. 33 references
Models of quark bags and their consequences
International Nuclear Information System (INIS)
Bogolubov, P.N.
1977-01-01
The development of the first Dubna Quark Bag and the results obtained in this way are considered. The idea of the first Dubna Quark Bag is as follows: baryons are constructed of three quarks measons are constructed of two quarks, and each quark is interpreted as the Dirac particle which moves in a scalar square well. The so-called quasiindependent quark model is considered too. It is a simple quark model based on an analogy with the shell model for nuclei. The quarks are considered as moving in an arbitrary radially-symmetric field, and their one-particle wave function satisfies the usual Dirac equation. Such quark model can give at least the same results as the relativistic bag model. A possibility exists to improve the results of the relativistic quark model with the oscillator interaction between quarks. The results of the MIT-Bag model and the quasiindependent quark model coincide
Thermodynamics of strange quark matter with the density-dependent bag constant
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
The thermodynamics of strange quark matter with density dependent bag constant are studied self-consistently in the framework of the general ensemble theory and the MIT bag model.In our treatment,an additional term is found in the expression of pressure.With the additional term,the zero pressure locates exactly at the lowest energy state,indicating that our treatment is a self-consistently thermodynamic treatment.The self-consistent equations of state of strange quark matter in both the normal and color-flavor-locked phase are derived.They are both softer than the inconsistent ones.Strange stars in both the normal and color-flavor locked phase have smaller masses and radii in our treatment.It is also interesting to find that the energy density at a star surface in our treatment is much higher than that in the inconsistent treatment for both phases.Consequently,the surface properties and the corresponding observational properties of strange stars in our treatment are different from those in the inconsistent treatment.
Thermodynamics of strange quark matter with the density-dependent bag constant
Institute of Scientific and Technical Information of China (English)
ZHU MingFeng; LIU GuangZhou; YU Zi; XU Yan; SONG WenTao
2009-01-01
The thermodynamics of strange quark matter with density dependent bag constant are studied selfconsistently in the framework of the general ensemble theory and the MIT bag model.In our treatment,an additional term Is found in the expression of pressure.With the additional term,the zero pressure locates exactly at the lowest energy state,Indicating that our treatment is a self-consistently thermodynamic treatment.The self-consistent equations of state of strange quark matter in both the normal and color-flavor-locked phase are derived.They are both softer than the inconsistent ones.Strange stars in both the normal and color-flavor locked phase have smaller masses and radii in our treatment.It is also interesting to find that the energy density at a star surface in our treatment is much higher than that In the inconsistent treatment for both phases.Consequently,the surface properties and the corresponding observational properties of strange stars in our treatment are different from those in the inconsistent treatment.
Nuclear surface vibrations in bag models
International Nuclear Information System (INIS)
Tomio, L.
1984-01-01
The main difficulties found in the hadron bag models are reviewed from the original version of the MIT bag model. Following, with the aim to answer two of the main difficulties in bag models, viz., the parity and the divergence illness, a dynamical model is presented. In the model, the confinement surface of the quarks (bag) is treated like a real physical object which interacts with the quarks and is exposed to vibrations. The model is applied to the nucleon, being observed that his spectrum, in the first excited levels, can be reproduced with resonable precision and obeying to the correct parity order. In the same way that in a similar work of Brown et al., it is observed to be instrumental the inclusion of the effect due to pions. (L.C.) [pt
Modern status of quark bag model
International Nuclear Information System (INIS)
Bogolyubov, P.N.; Dorokhov, A.E.
1987-01-01
A review contains a modern status of the bag model - a composite quark model of hadrons. The idea of quasi-independent quarks moving in a finite closed region of space is a basic feature of the model. Dubna's formulation of the model and its different versions (MIT, chiral model and others) are given in detail. The role of symmetric and physical principles of the model is underlined, a critical review of mass formulas is given, the relation of the bag model and the soliton-like models (in particular with the Skyrme model) is considered
Zero-point energy in bag models
International Nuclear Information System (INIS)
Milton, K.A.
1979-01-01
The zero-point (Casimir) energy of free vector (gluon) fields confined to a spherical cavity (bag) is computed. With a suitable renormalization the result for eight gluons is E = + 0.51/a. This result is substantially larger than that for a spherical shell (where both interior and exterior modes are present), and so affects Johnson's model of the QCD vacuum. It is also smaller than, and of opposite sign to, the value used in bag model phenomenology, so it will have important implications there. 1 figure
On the vacuum baryon number in the chiral bag model
International Nuclear Information System (INIS)
Jaroszewicz, T.
1984-01-01
We give a rederivation, generalization and interpretation of the result of Goldstone and Jaffe on the vacuum baryon number in the chiral bag model. Our results are based on considering the bag model as a theory of free quarks, massless inside and infinitely massive outside the bag. (orig.)
The Cheshire Cat principle for hybrid bag models
International Nuclear Information System (INIS)
Nielsen, H.B.
1987-05-01
The Cheshire Cat point of view where the bag in the chiral bag model has no physical significance, but only a notational one is argued for. It is explained how a fermion - in, say, a 1+1 dimensional exact Cheshire Cat model - escapes the bag by means of an anomaly. The possibility to construct sophisticated hybrid bag models is suggested which use the lack of physical significance of the bag to fix the many parameters so as to anyway give hope of a phenomenologically sensible model. (orig.)
Structure functions in the chiral bag model
International Nuclear Information System (INIS)
Sanjose, V.; Vento, V.; Centro Mixto CSIC/Valencia Univ., Valencia
1989-01-01
We calculate the structure functions of an isoscalar nuclear target for the deep inelastic scattering by leptons in an extended version of the chiral bag model which incorporates the qanti q structure of the pions in the cloud. Bjorken scaling and Regge behavior are satisfied. The model calculation reproduces the low-x behavior of the data but fails to explain the medium- to large-x behavior. Evolution of the quark structure functions seem inevitable to attempt a connection between the low-energy models and the high-energy behavior of quantum chromodynamics. (orig.)
Structure functions in the chiral bag model
Energy Technology Data Exchange (ETDEWEB)
Sanjose, V.; Vento, V.
1989-07-13
We calculate the structure functions of an isoscalar nuclear target for the deep inelastic scattering by leptons in an extended version of the chiral bag model which incorporates the qanti q structure of the pions in the cloud. Bjorken scaling and Regge behavior are satisfied. The model calculation reproduces the low-x behavior of the data but fails to explain the medium- to large-x behavior. Evolution of the quark structure functions seem inevitable to attempt a connection between the low-energy models and the high-energy behavior of quantum chromodynamics. (orig.).
QCD inspired bag model of quarkonium
International Nuclear Information System (INIS)
Hasenfratz, P.; Horgan, R.R.; Kuti, J.; Richard, J.M.
1981-01-01
The QCD motivated bag model is applied to heavy quark-antiquark systems. The effect of colored glue in the model is shown to explain the rapid cross-over of the static QQ potential from the asymptotically free Coulomb region into the linear confinement regime. The spin-dependent force between static quarks is derived in Coulomb gauge from the exchange of a confined transverse gluon. The dimensional bag parameter Λ/sub B/ = 235 MeV and the quark-gluon coupling constant α = 0.38 as defined at r/sub QQ/approx.0.2 fermi are determined from a good fit of the cc-bar and bb-bar spectra. The fit is in serious disagreement with the widely accepted MIT parameters. As an important test of our model, we calculate the rich spectrum of QQ glue states. In UPSILON particle spectroscopy we predict a narrow QQ glue state with exotic quantum numbers J/sup PC/ = 1 -+ below the BB threshold. Its experimental confirmation would be the first direct evidence for colored glue in the hadron spectrum
QCD inspired bag model of quarkonium
Hasenfratz, Peter; Kuti, Julius; Richard, J M
1981-01-01
The QCD motivated bag model is applied to heavy quark-antiquark systems. The effect of colored glue in the model is shown to explain the rapid cross-over of the static QQ potential from the asymptotically free Coulomb region into the linear confinement regime. The spin-dependent force between static quarks is derived in Coulomb gauge from the exchange of a confined transverse gluon. The dimensional bag parameter Lambda /sub B/=235 MeV and the quark-gluon coupling constant alpha =0.38 as defined at r/sub QQ/ approximately 0.2 fermi are determined from a good fit of the cc and bb spectra. The fit is in serious disagreement with the widely accepted MIT parameters. As an important test of their model, the authors calculate the rich spectrum of QQ glue states. In Upsilon particle spectroscopy they predict a narrow QQglue state with exotic quantum numbers J/sup PC/=1/sup -+/ below the BB threshold. Its experimental confirmation would be the first direct evidence for colored glue in the hadron spectrum. (3 refs).
Light hadrons in the bag model with broken chiral symmetry
International Nuclear Information System (INIS)
Efrosinin, V.P.; Zaikin, D.A.
1987-01-01
A version of the bag model with broken chiral symmetry is proposed. A satisfactory description of the experimental data on light hadrons including the pion is obtained. The estimate of the pion-nucleon σ term is given in the framework of this model. The pion and kaon decay constants are calculated. The centre-of-mass motion problem in bag models is discussed
Radiative decays of vector mesons in the chiral bag model
International Nuclear Information System (INIS)
Tabachenko, A.N.
1988-01-01
A new model of radiative π-meson decays of vector mesons in the chiral bag model is proposed. The quark-π-meson interaction has the form of a pseudoscalar coupling and is located on the bag surface. The vector meson decay width depends on the quark masses, the π-meson decay constant, the radius of the bag, and the free parameter Z 2 , which specifies the disappearance of the bag during the decay. The obtained results for the omega- and p-decay widths are in satisfactory agreement with the experiment
Non-topological soliton bag model
International Nuclear Information System (INIS)
Wilets, L.
1986-01-01
The Friedberg-Lee soliton model, which effects confinement by a quantal scalar field, is discussed. The Lagrangian for the non-topological soliton model is the usual QCD Lagrangian supplemented by a non-linear scalar sigma field term. Static solutions to the field equations are considered in the mean field approximation. Small amplitude oscillations are discussed. Quantum alternatives to the mean field approximation are also considered. Methods of momentum projection and Lorentz boost are described, and the generator coordinate method is discussed. Calculations of the N-N interaction are reviewed briefly. Also discussed is one-gluon exchange, as well as the pion and dressing of the baryons. The hadron states are summarized. One loop quantum corrections are discussed briefly. Work in progress is mentioned in the areas of N-anti N annihilation, the many bag problem, and a Pauli equation for the nucleon. 31 refs
Hamiltonian fluid closures of the Vlasov-Ampère equations: From water-bags to N moment models
Energy Technology Data Exchange (ETDEWEB)
Perin, M.; Chandre, C.; Tassi, E. [Aix-Marseille Université, Université de Toulon, CNRS, CPT UMR 7332, 13288 Marseille (France); Morrison, P. J. [Department of Physics and Institute for Fusion Studies, The University of Texas at Austin, Austin, Texas 78712-1060 (United States)
2015-09-15
Moment closures of the Vlasov-Ampère system, whereby higher moments are represented as functions of lower moments with the constraint that the resulting fluid system remains Hamiltonian, are investigated by using water-bag theory. The link between the water-bag formalism and fluid models that involve density, fluid velocity, pressure and higher moments is established by introducing suitable thermodynamic variables. The cases of one, two, and three water-bags are treated and their Hamiltonian structures are provided. In each case, we give the associated fluid closures and we discuss their Casimir invariants. We show how the method can be extended to an arbitrary number of fields, i.e., an arbitrary number of water-bags and associated moments. The thermodynamic interpretation of the resulting models is discussed. Finally, a general procedure to derive Hamiltonian N-field fluid models is proposed.
Deformed baryons: constituent quark model vs. bag model
International Nuclear Information System (INIS)
Iwamura, Y.; Nogami, Y.
1985-01-01
Recently Bhaduri et al. developed a nonrelativistic constituent quark model for deformed baryons. In that model the quarks move in a deformable mean field, and the deformation parameters are determined by minimizing the quark energy subject to the constraint of volume conservation. This constraint is an ad hoc assumption. It is shown that, starting with a bag model, a model similar to that of Bhaduri et al. can be constructed. The deformation parameters are determined by the pressure balance on the bag surface. There is, however, a distinct difference between the two models with respect to the state dependence of the ''volume''. Implications of this difference are discussed
Vector meson decays in the chiral bag model
International Nuclear Information System (INIS)
Maxwell, O.V.; Jennings, B.K.
1985-01-01
Vector meson decays are examined in a model where a confined quark and antiquark annihilate, producing a pair of elementary pseudoscalar mesons. Two versions of the pseudoscalar meson-quark interaction are employed, one where the coupling is restricted to the bag surface and one where it extends throughout the bag volume. Energy conservation is ensured in the model through insertion of exponential factors containing the bag energy at each interaction vertex. To guarantee momentum conservation, a wave-packet description is utilized in which the decay widths are normalized by a factor involving the overlap of the initial bag state with the confined qanti q state of zero momentum. With either interaction, the model yields a value for the p-width that exceeds the empirical width by a factor two. For the Ksup(*) and PHI mesons, the computed widths depend strongly on the interaction employed. Implications of these results for chiral bag models are discussed. (orig.)
Behaviour of hadron matter within the bag model: Pt. 2
International Nuclear Information System (INIS)
Auberson, G.; Savatier, F.
1988-01-01
On the basis of the quantum theory of the vibrating bag developed in I, it is worked out the partition function of a gas of hadronic bags. This is done within the small deformation, Van der Waals approximation. The outcome is in full agreement with a previous, less elaborate model of deconfinement phase transition
Chiral bag model with constituent quarks: topological and nontopological decisions
International Nuclear Information System (INIS)
Malakhov, I.Yu.; Sveshnikov, K.A.; Fedorov, S.M.; Khalili, M.F.
2002-01-01
The three-phase modification of the hybrid chiral bag containing along with asymptotic freedom and hadronization phases and also intermediate phase of the constituent quarks is considered. The self-consistent solutions of the equations of the model in the (1 + 1)-dimensional case are determined with an account of the fermion vacuum polarization effects. The bag renormalized complete energy is studied as a function of the parameters characterizing the bag geometry and its topological (baryon) charge. It is shown that for nonzero topological charge there exists the whole series of configurations representing the local minima of the bag complete energy and containing all three phases, whereas the bag energy minimum in the nontopological case corresponds to zero dimensions of the area corresponding to asymptotic freedom phase [ru
The Cheshire Cat principle applied to hybrid bag models
International Nuclear Information System (INIS)
Nielsen, H.B.; Wirzba, A.
1987-05-01
Here is argued for the Cheshire Cat point of view according to which the bag (itself) has only notational, but no physical significance. It is explained in a 1+1 dimensional exact Cheshire Cat model how a fermion can escape from the bag by means of an anomaly. We also suggest that suitably constructed hybrid bag models may be used to fix such parameters of effective Lagrangians that can otherwise be obtained from experiments only. This idea is illustrated in a calculation of the mass of the pseudoscalar η' meson in 1+1 dimension. Thus there is hope to find a construction principle for a phenomenologically sensible model. (orig.)
Attractive Casimir effect in an infrared modified gluon bag model
International Nuclear Information System (INIS)
Oxman, L.E.; Amaral, R.L.P.G.; Svaiter, N.F.
2005-01-01
In this work, we are motivated by previous attempts to derive the vacuum contribution to the bag energy in terms of familiar Casimir energy calculations for spherical geometries. A simple infrared modified model is introduced which allows studying the effects of the analytic structure as well as the geometry in a clear manner. In this context, we show that if a class of infrared vanishing effective gluon propagators is considered, then the renormalized vacuum energy for a spherical bag is attractive, as required by the bag model to adjust hadron spectroscopy
Connection between hydrodynamic, water bag and Vlasov models
International Nuclear Information System (INIS)
Gros, M.; Bertrand, P.; Feix, M.R.
1978-01-01
The connection between hydrodynamic, water bag and Vlasov models is still under consideration with numerical experiments. For long wavelength, slightly non linear excitations and initial preparations such as the usual adiabatic invariant Pn -3 is space independent, the hydrodynamic model is equivalent to the water bag, and for long wavelengths a nice agreement is found with the full numerical solution of the Vlasov equation. For other initial conditions when the water bag cannot be defined, the hydrodynamic approach does not represent the correct behaviour. (author)
Hydrodynamical model based on a bag-like Lagrangian
International Nuclear Information System (INIS)
Chiu, C.B.; Lam, C.S.; Wang, K.H.
1976-06-01
Equations of motion of hydrodynamical model are derived from a bag-like Lagrangian by using the technique of information theory. Comments on the break-up of the system and on the properties of decay products are included
Bag-model quantum chromodynamics for hyperons at low energy
International Nuclear Information System (INIS)
Weber, H.J.; Maslow, J.N.
1980-01-01
In a non-perturbative bag model framework, gluon exchange which mediates quark exchange scattering in conjunction with quark interchange is shown to be the basis of the OBE interactions of hyperons at low energy. (orig.)
Comment on bag models with spontaneously broken color symmetry
International Nuclear Information System (INIS)
Jandel, M.
1985-01-01
A recently suggested field-theoretic bag model, where gluons are confined via a Higgs mechanism, is discussed. It is found that the proposed model creates gluon boundary conditions that break global SU/sub c/(3) invariance. A modified scheme that removes this anomaly is suggested. However, some severe generic problems remain. Examples are the lack of a suppression mechanism for states with open color and the large surface energy of the bag states
International Nuclear Information System (INIS)
Ferreira, P.L.; Tomio, L.
1992-01-01
In this paper, relativistic confining potential models, endowed with bag constants associated to volume energy terms, are investigated. In contrast to the usual bag model, these potential bags are distinguished by having smeared bag surfaces. Based on the dynamical assumptions underlying the fuzzy bag model, these bag constants are derived from the corresponding energy-momentum tensor. Explicit expressions for the single-quark energies and for the nucleon bag constant are obtained by means of an improved analytical version of the saddle-point variational method for the Dirac equation with confining power-law potentials of the scalar plus vector (S + V) or pure scalar (S) type
Properties of hybrid stars in an extended MIT bag model
International Nuclear Information System (INIS)
Bao Tmurbagan; Liu Guangzhou; Zhu Mingfeng
2009-01-01
The properties of hybrid stars are investigated in the framework of the relativistic mean field theory (RMFT) and an MIT bag model with density-dependent bag constant to describe the hadron phase (HP) and quark phase (QP), respectively. We find that the density-dependent B(ρ) decreases with baryon density ρ; this decrement makes the strange quark matter become more energetically favorable than ever; which makes the threshold densities of the hadron-quark phase transition lower than those of the original bag constant case. In this case, the hyperon degrees of freedom can not be considered. As a result, the equations of state of a star in the mixed phase (MP) become softer whereas those in the QP become stiffer, and the radii of the star obviously decrease. This indicates that the extended MIT bag model is more suitable to describe hybrid stars with small radii. (authors)
Ch. 33 Modeling: Computational Thermodynamics
International Nuclear Information System (INIS)
Besmann, Theodore M.
2012-01-01
This chapter considers methods and techniques for computational modeling for nuclear materials with a focus on fuels. The basic concepts for chemical thermodynamics are described and various current models for complex crystalline and liquid phases are illustrated. Also included are descriptions of available databases for use in chemical thermodynamic studies and commercial codes for performing complex equilibrium calculations.
Improved bag models of P-wave baryons
International Nuclear Information System (INIS)
Wang Fan; Wong Chunwa
1988-01-01
Problems in two previous bag-model calculations of P-wave baryon states are pointed out. The two-body matrix elements used in one of these models, the Myhrer-Wroldsen bag model, have now been revised and corrected by Myhrer, Umino and Wroldsen. We use their corrected matrix elements to construct simple bag models in which baryon masses are stabilized against collapse by using a finite pion size. We find that baryon masses in both ground and excited states can be fitted with the same model parameters. Models with small-bag baryons of the type proposed by Brown and Rho are then obtained. Typical bag radii are 0.5 fm for N, 0.6 fm for Δ and 0.7 fm for P-wave nonstrange baryons. In these models, the mixing angles are still unsatisfactory, while inadequacy in the treatment of center-of-mass motion found in an earlier paper persists. These results are briefly discussed. especially in connection with skyrmion models. (orig.)
Maximum Mass of Hybrid Stars in the Quark Bag Model
Alaverdyan, G. B.; Vartanyan, Yu. L.
2017-12-01
The effect of model parameters in the equation of state for quark matter on the magnitude of the maximum mass of hybrid stars is examined. Quark matter is described in terms of the extended MIT bag model including corrections for one-gluon exchange. For nucleon matter in the range of densities corresponding to the phase transition, a relativistic equation of state is used that is calculated with two-particle correlations taken into account based on using the Bonn meson-exchange potential. The Maxwell construction is used to calculate the characteristics of the first order phase transition and it is shown that for a fixed value of the strong interaction constant αs, the baryon concentrations of the coexisting phases grow monotonically as the bag constant B increases. It is shown that for a fixed value of the strong interaction constant αs, the maximum mass of a hybrid star increases as the bag constant B decreases. For a given value of the bag parameter B, the maximum mass rises as the strong interaction constant αs increases. It is shown that the configurations of hybrid stars with maximum masses equal to or exceeding the mass of the currently known most massive pulsar are possible for values of the strong interaction constant αs > 0.6 and sufficiently low values of the bag constant.
Pion-nucleon scattering in the chiral bag model
International Nuclear Information System (INIS)
Israilov, Z.Z.; Musakhanov, M.M.
1981-01-01
Pion-nucleon scattering in the (3.3) resonance region in the framework of chiral bag model(CBM) is considered. The effective Hamiltonian of πNΔ-system in the framework of the CBM contains πNN, πNΔ, πΔΔ interaction terms with the formfactor which is essentially dependent on the size and shape of the quark bag. The iteration of the Born graphs of this model provides successful description of the (3.3) and (3.1) scattering where the values of the parameters agree with CBM [ru
Pion-nucleon scattering in the Chiral bag model
International Nuclear Information System (INIS)
Israilov, Z.Z.; Musakhanov, M.M.
1981-01-01
The effective hamiltonian of the πNΔ-system in the framework of the Chiral Bag Model (CBM) contains πNN-, πNΔ-, πΔΔ-interaction terms with a form factor which is esstentially dependent on the size and shape of the quark bag. The interation of the Born graphs of this model provides successful description of the (3,3) and (3,1) phase shifts [in the (3,3) resonance region] where the values of the paramters agree with the CBM. (orig.)
Description of a nucleon in nuclear matter using the chiral bag model
International Nuclear Information System (INIS)
Bunatyan, G.G.
1990-01-01
The chiral bag (cloudy bag) model, which contains an essentially nonlinear interaction of quarks with both the classical and quantum pion field, is extended for description of a nucleon in nuclear matter. The dependence on the density and temperature of the medium is studied. The pion field in nuclear matter differs considerably from the free field, and this leads to a modification of the nucleon bag. Increase of the density ρ and temperature T causes strengthening of the pion field and growth of its thermodynamic fluctuations. At sufficiently high densities ρ approx-gt ρ CB and temperatures T≥T cr this leads to instability of the three-quark nucleon bag. Under such conditions nuclear matter cannot be composed only of nucleons, and one should expect the appearance of a different, non-nucleon, phase. Estimates of the critical density and temperature are obtained: ρ CB ∼ (1.5-2)ρ 0 and T cr ∼ 200 MeV (where ρ 0 is the conventional nuclear density)
M1-transitions in the MIT bag model
International Nuclear Information System (INIS)
Hackman, R.H.; Deshpande, N.G.; Dicus, D.A.; Teplitz, V.L.
1977-03-01
In the MIT bag model, the M1-transitions of low lying hadrons are investigated. The following calculations are performed: 32 hadron masses are recomputed with a choice of bag parameters designed to give the correct values for the proton magnetic moment, μ/sub p/, and several masses, M/sub rho/ M/sub ω/ M/sub Δ/ M/sub Ω/, and M/sub D/; (2) eta, eta', eta/sub c/ mixing is computed in an untrustworthy approximation; and the widths for 38 M1-transitions are computed
The neutron electric dipole moment in the cloudy bag model
International Nuclear Information System (INIS)
Morgan, M.A.; Miller, G.A.
1986-01-01
An evaluation of the neutron electric dipole moment (NEDM), using the cloudy bag model (CBM) shows that two CP-violating effects (a quark mass term and a pion-quark interaction) have contributions that are about equal in magnitude, but opposite in sign. This cancellation allows the upper limit on the θ parameter to increase by about an order of magnitude. (orig.)
Exclusive semileptonic B decays in the bag model
International Nuclear Information System (INIS)
Lie-Svendsen, Oe.
1989-09-01
Using a recoil corrected version of the MIT bag model, the author has computed the relevant form factors and decay rates for the exclusive semileptonic decays B→De anti ν e and B→D*e anti ν e. The results are similar to other quark model calculations, but it is shown that the D* mode is suppressed due to the influence of the spectator quark. The D*'s produced are almost unpolarized in this model
A multi water bag model of drift kinetic electron plasma
International Nuclear Information System (INIS)
Morel, P.; Dreydemy Ghiro, F.; Berionni, V.; Gurcan, O.D.; Coulette, D.; Besse, N.
2014-01-01
A Multi Water Bag model is proposed for describing drift kinetic plasmas in a magnetized cylindrical geometry, relevant for various experimental devices, solar wind modeling... The Multi Water Bag (MWB) model is adapted to the description of a plasma with kinetic electrons as well as an arbitrary number of kinetic ions. This allows to describe the kinetic dynamics of the electrons, making possible the study of electron temperature gradient (ETG) modes, in addition to the effects of non adiabatic electrons on the ion temperature gradient (ITG) modes, that are of prime importance in the magnetized plasmas micro-turbulence [X. Garbet, Y. Idomura, L. Villard, T.H. Watanabe, Nucl. Fusion 50, 043002 (2010); J.A. Krommes, Ann. Rev. Fluid Mech. 44, 175 (2012)]. The MWB model is shown to link kinetic and fluid descriptions, depending on the number of bags considered. Linear stability of the ETG modes is presented and compared to the existing results regarding cylindrical ITG modes [P. Morel, E. Gravier, N. Besse, R. Klein, A. Ghizzo, P. Bertrand, W. Garbet, Ph. Ghendrih, V. Grandgirard, Y. Sarazin, Phys. Plasmas 14, 112109 (2007)]. (authors)
Quark matter revisited with non-extensive MIT bag model
Energy Technology Data Exchange (ETDEWEB)
Cardoso, Pedro H.G.; Nunes da Silva, Tiago; Menezes, Debora P. [Universidade Federal de Santa Catarina, Departamento de Fisica, CFM, Florianopolis (Brazil); Deppman, Airton [Instituto de Fisica da Universidade de Sao Paulo, Sao Paulo (Brazil)
2017-10-15
In this work we revisit the MIT bag model to describe quark matter within both the usual Fermi-Dirac and the Tsallis statistics. We verify the effects of the non-additivity of the latter by analysing two different pictures: the first order phase transition of the QCD phase diagram and stellar matter properties. While the QCD phase diagram is visually affected by the Tsallis statistics, the resulting effects on quark star macroscopic properties are barely noticed. (orig.)
NN interaction from bag-model quark interchange
Energy Technology Data Exchange (ETDEWEB)
Bakker, B.L.G.; Bozoian, M.; Maslow, J.N.; Weber, H.J.
1982-03-01
A partial-wave helicity-state analysis of elastic nucleon-nucleon scattering is carried out in momentum space. Its basis is a one- and two-boson exchange amplitude from a bag-model quark interchange mechanism. The resulting phase shifts and bound-state parameters of the deuteron are compared with other meson theoretic potentials and data up to laboratory energies of approx.350 MeV.
Qanti-QG hermaphrodite mesons in the MIT bag model
International Nuclear Information System (INIS)
Barnes, T.; Close, F.E.; Viron, F. de
1982-10-01
It is suggested that hermaphrodite (qanti-qg) mesons could exist with rather light masses. The spectrum of the ground state nonets, Jsup(PC) = (0, 1, 2) -+ ; 1 -- is calculated in the MIT bag model including 0(αsub(s)) energy shifts. Hadronic transitions among these states are discussed, considering their possible production at LEAR and SPEAR and indicating some interesting decay signatures. (author)
NN interaction from bag-model quark interchange
International Nuclear Information System (INIS)
Bakker, B.L.G.; Bozoian, M.; Maslow, J.N.; Weber, H.J.
1982-01-01
A partial-wave helicity-state analysis of elastic nucleon-nucleon scattering is carried out in momentum space. Its basis is a one- and two-boson exchange amplitude from a bag-model quark interchange mechanism. The resulting phase shifts and bound-state parameters of the deuteron are compared with other meson theoretic potentials and data up to laboratory energies of approx.350 MeV
Obe approximation of NN scattering in bag-model QCD
International Nuclear Information System (INIS)
Bakker, B.L.G.; Maslow, J.N.; Weber, H.J.
1981-01-01
A partial-wave helicity-state analysis of nucleon-nucleon scattering is carried out in momentum space. Its basis is a one-boson and two-pion exchange amplitude from bag-model quantum chromodynamics. The resulting phase shifts and bound-state parameters of the deuteron are compared with data up to laboratory energies of approx. equal to 350 MeV. (orig.)
Nonlinear cloudy bag model in the meson mean-field approximation
International Nuclear Information System (INIS)
Bunatyan, G.G.
1989-01-01
We investigate the cloudy bag model for the nucleon, including the essentially nonlinear interaction of the quarks with the meson field. From the boundary conditions, which guarantee the stability of the bag, we obtain equations for the size R of the bag, for the momentum p of the quarks, and for the mean pion field var-phi. We obtain an expression for the total energy E of the bag nucleon. By taking the appropriate averages of all the relations the calculations reduce to the case of a spherically symmetric bag. We show that in the general nonlinear cloudy bag model in question the equations for R, p, and var-phi have a simultaneous solution which corresponds to the absolute minimum of the bag energy E and, consequently, that there exists a stable equilibrium state of the bag nucleon
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.
The bag model and the Nambu-Goldstone pion
International Nuclear Information System (INIS)
Lee, H.C.; Ho-Kim, Q.
1983-01-01
The MIT bag model for the pion is improved and extended in such a way that the pion does not have spurious center-of-mass motions; perturbative gluon contributions to the pion mass msub(π) and decay constant fsub(π) are both calculated to lowest order in αsub(s). The pion is a Nambu-Goldstone boson in the sense that the vacuum in the bag refers to massive constituent quarks, but not so massless current quarks. The transformation of Nambu and Jona-Lasinio between massive and massless quarks is utilized in the computation of fsub(π), the result of which strongly suggests that quarks in the pion are correlated, characterized by a correlation momentum which is proportional 300 MeV/c. The vacuum expectation value for the massless quark condensate is calculated to be proportional0.04 GeV 3 , corresponding to a current quark mass of proportional4 MeV. The requirement that msub(π) approaches zero in a manner consistent with PCAC constrains the bag energy to be msub(π)/4. (orig.)
Deep inelastic structure functions in the chiral bag model
International Nuclear Information System (INIS)
Sanjose, V.; Vento, V.; Centro Mixto CSIC/Valencia Univ., Valencia
1989-01-01
We calculate the structure functions for deep inelastic scattering on baryons in the cavity approximation to the chiral bag model. The behavior of these structure functions is analyzed in the Bjorken limit. We conclude that scaling is satisfied, but not Regge behavior. A trivial extension as a parton model can be achieved by introducing the structure function for the pion in a convolution picture. In this extended version of the model not only scaling but also Regge behavior is satisfied. Conclusions are drawn from the comparison of our results with experimental data. (orig.)
Deep inelastic structure functions in the chiral bag model
Energy Technology Data Exchange (ETDEWEB)
Sanjose, V. (Valencia Univ. (Spain). Dept. de Didactica de las Ciencias Experimentales); Vento, V. (Valencia Univ. (Spain). Dept. de Fisica Teorica; Centro Mixto CSIC/Valencia Univ., Valencia (Spain). Inst. de Fisica Corpuscular)
1989-10-02
We calculate the structure functions for deep inelastic scattering on baryons in the cavity approximation to the chiral bag model. The behavior of these structure functions is analyzed in the Bjorken limit. We conclude that scaling is satisfied, but not Regge behavior. A trivial extension as a parton model can be achieved by introducing the structure function for the pion in a convolution picture. In this extended version of the model not only scaling but also Regge behavior is satisfied. Conclusions are drawn from the comparison of our results with experimental data. (orig.).
THERMODYNAMIC MODEL OF GAS HYDRATES
Недоступ, В. И.; Недоступ, О. В.
2015-01-01
The interest to gas hydrates grows last years. Therefore working out of reliable settlement-theoretical methods of definition of their properties is necessary. The thermodynamic model of gas hydrates in which the central place occupies a behaviour of guest molecule in cell is described. The equations of interaction of molecule hydrate formative gas with cell are received, and also an enthalpy and energy of output of molecule from a cell are determined. The equation for calculation of thermody...
P-matrix in the quark compound bag model
International Nuclear Information System (INIS)
Kalashnikova, Yu.S.; Narodetskij, I.M.; Veselov, A.I.
1983-01-01
Meaning of the P-matrix analysis is discussed within the quark compound bag (QCB) model. The most general version of this model is considered including the arbitrary coupling between quark and hadronic channels and the arbitrary smearipg of the surface interection region. The behaviour of P-matrix poles as functions of matching radius r,L0 is discussed for r 0 > + . In conclusion are presented the parameters of an illustrative set of NN potentials that has been obtained from the P-matrix fit to experimental data
Pionic corrections to the MIT bag model: The (3,3) resonance
International Nuclear Information System (INIS)
Theberge, S.; Thomas, A.W.; Miller, G.A.
1980-01-01
By incorporating chiral invariance in the MIT bag model, we are led to a theory in which the pion field is coupled to the confined quarks only at the bag surface. An equivalent quantized theory of nucleons and Δ's interacting with pions is then obtained. The pion-nucleon scattering amplitude in this model is found to give a good fit to experimental data on the (3,3) resonance, with a bag radius of about 0.72 fm
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.)
Thermodynamic modeling of complex systems
DEFF Research Database (Denmark)
Liang, Xiaodong
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...... is successfully applied to model the phase behaviour of water, chemical and hydrocarbon (oil) containing systems with newly developed pure component parameters for water and chemicals and characterization procedures for petroleum fluids. The performance of the PCSAFT EOS on liquid-liquid equilibria of water...... with hydrocarbons has been under debate for some vii years. An interactive step-wise procedure is proposed to fit the model parameters for small associating fluids by taking the liquid-liquid equilibrium data into account. It is still far away from a simple task to apply PC-SAFT in routine PVT simulations and phase...
K-nucleon scattering and the cloudy bag model
International Nuclear Information System (INIS)
Jennings, B.K.
1986-01-01
The cloudy bag model (CBM) has been applied with considerable success to low energy meson-nucleon scattering. In this talk I will describe in particular calculations for kaon-nucleon and antikaon-nucleon scattering. The main emphasis will be on s-waves with special attention paid to the antikaon-nucleon system in the isospin zero channel where the Λ(1405) is important. In the CBM the Λ(1405) is an antikaon-nucleon bound state and I show that this interpretation is consistent with the antikaon-nucleon scattering in the region of the Λ(1670) and Λ(1800) although ambiguities in the phase shift analysis prevent a definite conclusion
K-nucleon scattering and the cloudy bag model
Jennings, B. K.
1986-10-01
The cloudy bag model (CBM) has been applied with considerable success to low energy meson-nucleon scattering. In this talk I will describe in particular calculations for kaon-nucleon and antikaon-nucleon scattering. The main emphasis will be on s-waves with special attention paid to the antikaon-nucleon system in the isospin zero channel where the Λ(1405) is important. In the CBM the Λ(1405) is an antikaon-nucleon bound state and I show that this interpretation is consistent with the antikaon-nucleon scattering in the region of the Λ(1670) and Λ(1800) although ambiguities in the phase shift analysis prevent a definite conclusion.
Thermodynamical stability of FRW models with quintessence
Sharif, M.; Ashraf, Sara
2018-03-01
In this paper, we study the thermodynamic stability of quintessence in the background of homogeneous and isotropic universe model. For the evolutionary picture, we consider two different forms of potentials and investigate the behavior of different physical parameters. We conclude that the quintessence model expands adiabatically and this expansion is thermodynamically stable for both potentials with suitable model parameters.
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
Nucleon-nucleon interaction in the soliton bag model
International Nuclear Information System (INIS)
Schuh, A.
1985-01-01
In the framework of the Soliton Bag Model introduced by Friedberg and Lee we treat S-wave nucleon-nucleon scattering. Our system consists of six quarks and the nontopological soliton field which represents an average colorfree interaction between the quarks and yields their (relative) confinement. The dynamical problem is treated by means of the Generator coordinate Method (GCM) where the total wave function is the weighted sum over static configurations of prescribed bag deformation. The static configurations needed for the GCM ansatz are generated starting from a potential well of prescribed deformation wherein we solve the Dirac equation for the quarks. The single particle quark orbitals are properly coupled with respect to orbital, color, spin, and isospin quantum numbers to form a totally antisymmetric 6-quark state. A mean field solution for the soliton field is then calculated and turned into a quantum mechanical state by a coherent state approximation. Since these static configurations are only to be seen as wave function generators for the GCM no selfconsistency between quark and soliton solution is enforced. With these configurations we then evaluate the norm and Hamiltonian kernels appearing in the GCM treatment. The Hill-Wheeler integral equation for the weight functions is transformed into a Schroedinger-type differential equation by an expansion into symmetric moments of up to second order. This equation is brought into a form where we can identify the interaction potential unambiguously. We find an intermediate range attraction of about 120 MeV and no attraction in the vicinity of the spherically symmetric shape of the system, in contradiction to the naive adiabatic potentials widely used in quark models for the nucleon-nucleon interaction up to now. (orig./HSI) [de
Extensions and applications of the Cloudy Bag Model
International Nuclear Information System (INIS)
Morgan, M.A.
1984-01-01
Three separate calculations involving the Cloudy Bag Model (CBM) of physical baryons are presented. First, two methods are used to investigate higher order corrections to the self-energy of the nucleon. Both methods are found to yield self-energies which are less negative than the standard second order perturbation theory. The second calculation is a correction to the predictions for baryon magnetic moments in the volume coupling version of the CBM. The correction is due to an extra term in the electromagnetic current and is found to be not larger than other theoretical uncertainties such as those due to the motion of the center of mass. The last calculation is an estimate of the electric dipole moment (EDM) of the neutron. A parity and time violating quark-pion interaction motivated by QCD is added to the CBM lagrangian. The CBM is a natural model to use in this calculation since it includes the effects of both quarks and pions which have been, until now, employed separately in QCD motivated calculations of the neutron EDM
P11 πN scattering in a potential model and in the cloudy bag model
International Nuclear Information System (INIS)
Rinat, A.S.
1982-01-01
We discuss P 11 πN scattering in a model where the π is coupled to quark bags for baryons N, R, Δ. From the underlying qqπ couplings we derive B'Bπ vertices which are used in a solution of a πN, πΔ two-channel scattering problem. Using one bag radius from a fit to P 33 πN data, we are unable to reproduce delta 11 . A fit requires a Roper radius Rsub(R) > Rsub(N). We discuss the sensitivity of the fit to small variations in other bag parameters. The theory is compared with a simple potential model and with field theories employing baryons instead of quark fields. (orig.)
Ruparelia, Avnika A; Oorschot, Viola; Vaz, Raquel; Ramm, Georg; Bryson-Richardson, Robert J
2014-12-01
Mutations in the co-chaperone Bcl2-associated athanogene 3 (BAG3) can cause myofibrillar myopathy (MFM), a childhood-onset progressive muscle disease, characterized by the formation of protein aggregates and myofibrillar disintegration. In contrast to other MFM-causing proteins, BAG3 has no direct structural role, but regulates autophagy and the degradation of misfolded proteins. To investigate the mechanism of disease in BAG3-related MFM, we expressed wild-type BAG3 or the dominant MFM-causing BAG3 (BAG3(P209L)) in zebrafish. Expression of the mutant protein results in the formation of aggregates that contain wild-type BAG3. Through the stimulation and inhibition of autophagy, we tested the prevailing hypothesis that impaired autophagic function is responsible for the formation of protein aggregates. Contrary to the existing theory, our studies reveal that inhibition of autophagy is not sufficient to induce protein aggregation. Expression of the mutant protein, however, did not induce myofibrillar disintegration and we therefore examined the effect of knocking down Bag3 function. Loss of Bag3 resulted in myofibrillar disintegration, but not in the formation of protein aggregates. Remarkably, BAG3(P209L) is able to rescue the myofibrillar disintegration phenotype, further demonstrating that its function is not impaired. Together, our knockdown and overexpression experiments identify a mechanism whereby BAG3(P209L) aggregates form, gradually reducing the pool of available BAG3, which eventually results in BAG3 insufficiency and myofibrillar disintegration. This mechanism is consistent with the childhood onset and progressive nature of MFM and suggests that reducing aggregation through enhanced degradation or inhibition of nucleation would be an effective therapy for this disease.
The center-of-mass bag model and the Lorentz-boost
International Nuclear Information System (INIS)
Wang, X.M.
1984-01-01
A center-of-mass (CM) bag model and its cavity approximation are suggested by introducing a phenomenological four-potential of confinement and the CM four-vector. This model, equivalent to the MIT version on the rest CM-frame, seems to provide a field-theory interpretation of our previous assumptions about the collective motion of bagged quarks and can be readily quantized. (orig.)
Quark compound Bag model for NN scattering up to 1 GeV
International Nuclear Information System (INIS)
Fasano, C.; Lee, T.S.H.
1987-01-01
A Quark Compound Bag model has been constructed to describe NN s-wave scattering up to 1 GeV. The model contains a vertex interaction H/sub D/leftrightarrow/NN/ for describing the excitation of a confined six-quark Bag state, and a meson-exchange interaction obtained from modifying the phenomenological core of the Paris potential. Explicit formalisms and numerical results are presented to reveal the role of the Bag excitation mechanism in determining the relative wave function, P- and S-matrix of NN scattering. We explore the merit as well as the shortcoming of the Quark Compound Bag model developed by the ITEP group. It is shown that the parameters of the vertex interaction H/sub D/leftrightarrow/NN/ can be more rigorously determined from the data if the notation of the Chiral/Cloudy Bag model is used to allow the presence of the background meson-exchange interaction inside Bag excitation region. The application of the model in the study of quark degrees of freedom in nuclei is discussed. 41 refs., 6 figs., 3 tabs
Topological and nontopological solutions for the chiral bag model with constituent quarks
International Nuclear Information System (INIS)
Sveshnikov, K.; Malakhov, I.; Khalili, M.; Fedorov, S.
2002-01-01
The three-phase version of the hybrid chiral bag model, containing the phase of asymptotic freedom, the hadronization phase as well as the intermediate phase of constituent quarks is proposed. For this model the self-consistent solutions of different topology are found in (1 + 1)D with due regard for fermion vacuum polarization effects. The renormalized total energy of the bag is studied as a function of its geometry and topological charge. It is shown that in the case of nonzero topological charge there exists a set of configurations being the local minima of the total energy of the bag and containing all the three phases, while in the nontopological case the minimum of the total energy of the bag corresponds to vanishing size of the phase of asymptotic freedom
Modified bag models for the quark–gluon plasma equation of state
International Nuclear Information System (INIS)
Begun, V.V.; Gorenstein, M.I.; Mogilevsky, O.A.
2011-01-01
The modified versions of the bag model equation of state (EoS) are considered. They are constructed to satisfy the main qualitative features observed for the quark–gluon plasma EoS in the lattice QCD calculations. A quantitative comparison with the lattice results at high temperatures T are done in the SU(3) gluodynamics and in the full QCD with dynamical quarks. Our analysis advocates a negative value of the bag constant B. (author)
Cloudy bag model calculation of P11 πN scattering
International Nuclear Information System (INIS)
Rinat, A.S.
1981-05-01
πN, πΔ scattering in the cloudy bag model (CBM) is considered using an elementary π field and bare bag states for N, Δ, Nsup(*)(1470). The resulting 2-channel problem is solved neglecting intermediate states with anti-baryons and states with more than a single pion. It is shown that delta 11 may be reproduced for parameters close to their theoretical values. The fit thus provides a test for the CBM. (author)
Bag-model analyses of proton-antiproton scattering and atomic bound states
International Nuclear Information System (INIS)
Alberg, M.A.; Freedman, R.A.; Henley, E.M.; Hwang, W.P.; Seckel, D.; Wilets, L.
1983-01-01
We study proton-antiproton (pp-bar ) scattering using the static real potential of Bryan and Phillips outside a cutoff radius rsub0 and two different shapes for the imaginary potential inside a radius R*. These forms, motivated by bag models, are a one-gluon-annihilation potential and a simple geometric-overlap form. In both cases there are three adjustable parameters: the effective bag radius R*, the effective strong coupling constant αsubssup*, and rsub0. There is also a choice for the form of the real potential inside the cutoff radius rsub0. Analysis of the pp-bar scattering data in the laboratory-momentum region 0.4--0.7 GeV/c yields an effective nucleon bag radius R* in the range 0.6--1.1 fm, with the best fit obtained for R* = 0.86 fm. Arguments are presented that the deduced value of R* is likely to be an upper bound on the isolated nucleon bag radius. The present results are consistent with the range of bag radii in current bag models. We have also used the resultant optical potential to calculate the shifts and widths of the sup3Ssub1 and sup1Ssub0 atomic bound states of the pp-bar system. For both states we find upward (repulsive) shifts and widths of about 1 keV. We find no evidence for narrow, strongly bound pp-bar states in our potential model
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.
Thermodynamic properties of gaseous propane from model ...
African Journals Online (AJOL)
A fourth-order virial equation of state was combined with isotropic model potentials to predict accurate volumetric and caloric thermodynamic properties of propane in the gas phase. The parameters in the model were determined in a fit to speed-of-sound data alone; no other data were used. The approximation employed for ...
Thermodynamic and kinetic modelling: creep resistant materials
DEFF Research Database (Denmark)
Hald, John; Korcakova, L.; Danielsen, Hilmar Kjartansson
2008-01-01
The use of thermodynamic and kinetic modelling of microstructure evolution in materials exposed to high temperatures in power plants is demonstrated with two examples. Precipitate stability in martensitic 9–12%Cr steels is modelled including equilibrium phase stability, growth of Laves phase part...
A statistical model for instable thermodynamical systems
International Nuclear Information System (INIS)
Sommer, Jens-Uwe
2003-01-01
A generic model is presented for statistical systems which display thermodynamic features in contrast to our everyday experience, such as infinite and negative heat capacities. Such system are instable in terms of classical equilibrium thermodynamics. Using our statistical model, we are able to investigate states of instable systems which are undefined in the framework of equilibrium thermodynamics. We show that a region of negative heat capacity in the adiabatic environment, leads to a first order like phase transition when the system is coupled to a heat reservoir. This phase transition takes place without a phase coexistence. Nevertheless, all intermediate states are stable due to fluctuations. When two instable system are brought in thermal contact, the temperature of the composed system is lower than the minimum temperature of the individual systems. Generally, the equilibrium states of instable system cannot be simply decomposed into equilibrium states of the individual systems. The properties of instable system depend on the environment, ensemble equivalence is broken
Nucleon-delta mass difference in the chiral bag plus skyrmion hybrid model
International Nuclear Information System (INIS)
Kusaka, K.; Toki, H.
1988-01-01
We study the nucleon-delta isobar mass difference in the chiral bag plus skyrmion hybrid model (CSH). While in the Skyrme model the collective rotation solely provides the mass difference, in the CSH model the one-gluon exchange process also contributes in addition to the collective rotation due to the broken symmetry restoration. We study the one-gluon exchange contribution using the collective coordinate projection method. We find that the one-gluon exchange energy tends to compensate for the decreasing tendency of the rotational energy in the large bag region. (orig.)
The modified version of the centre-of-mass correction to the bag model
International Nuclear Information System (INIS)
Bartelski, J.; Tatur, S.
1986-01-01
We propose the improvement of the recently considered version of the centre-of-mass correction to the bag model. We identify a nucleon bag with physical nucleon confined in an external fictitious spherical well potential with an additional external fictitious pressure characterized by the parameter b. The introduction of such a pressure restores the conservation of the canonical energy-momentum tensor, which was lost in the former model. We propose several methods to determine the numerical value of b. We calculate the Roper resonance mass as well as static electroweak parameters of a nucleon with centre-of-mass corrections taken into account. 7 refs., 1 tab. (author)
Parity violating NN forcES in the quark compound bag model
International Nuclear Information System (INIS)
Simonov, Yu.A.
1982-01-01
Parity violation (PV) in the interaction is considered as due to the Weinberg-Salam quark-quark interaction inside the six-quark bag. The initial and final strong interaction is described within the same quark compound bag (QCB) model, where the NN coupling to the six quark QCB is defined from the NN experimental data. The resulting PV amplitude contains no free parameters and allows therefore an unambiguous test of the QCB model. An estimate of the 1 S 0 → 3 P 0 contribution to the proton-proton asymmetry is in a rough agreement with experimental data [ru
Pionic and radiative decays of vector mesons in the chiral bag model
International Nuclear Information System (INIS)
Araki, M.; Osaka Univ.; Council for Scientific and Industrial Research, Pretoria; Flinders Univ. of South Australia, Bedford Park. School of Physical Sciences)
1986-01-01
It is shown that a mechanism, within the framework of the cloudy bag model, analogous to that for e + e - ->2γ in QED accounts qualitatively for the decays p->2π, ω->πγ and p->πγ with a bag radii 0.8-1.0 fm, and averaged momenta for decay particles. For the radiative decays, the process identical to that in the vector-dominance model gives about 60% of the total calculated width. It also explains small decay widths previously calculated, using the single quark transition process. (orig.)
Color interaction of quarks and magnetic moments of baryons in the bag model
International Nuclear Information System (INIS)
Krivoruchenko, M.I.
1984-01-01
The purpose of the present study is to saccount for the quark interaction in the bag model by calculating corrections to the baryon magnetic moments related to the colour interaction of quarks. The quark-in-bag wave function to that holds the confinement linear boundary condition has been found in the first order for the external magnetic field. Corrections to the baryon magnetic moments are calculated. They are related to energy variations of colour electric and colour magnetic fields. Numerical data are presented and the structure of corrections in the SU-3 group approximation is discussed. The results are compared with the potential model and the experiment
Range bagging: a new method for ecological niche modelling from presence-only data.
Drake, John M
2015-06-06
The ecological niche is the set of environments in which a population of a species can persist without introduction of individuals from other locations. A good mathematical or computational representation of the niche is a prerequisite to addressing many questions in ecology, biogeography, evolutionary biology and conservation. A particularly challenging question for ecological niche modelling is the problem of presence-only modelling. That is, can an ecological niche be identified from records drawn only from the set of niche environments without records from non-niche environments for comparison? Here, I introduce a new method for ecological niche modelling from presence-only data called range bagging. Range bagging draws on the concept of a species' environmental range, but was inspired by the empirical performance of ensemble learning algorithms in other areas of ecological research. This paper extends the concept of environmental range to multiple dimensions and shows that range bagging is computationally feasible even when the number of environmental dimensions is large. The target of the range bagging base learner is an environmental tolerance of the species in a projection of its niche and is therefore an ecologically interpretable property of a species' biological requirements. The computational complexity of range bagging is linear in the number of examples, which compares favourably with the main alternative, Qhull. In conclusion, range bagging appears to be a reasonable choice for niche modelling in applications in which a presence-only method is desired and may provide a solution to problems in other disciplines where one-class classification is required, such as outlier detection and concept learning.
Modeling multiple visual words assignment for bag-of-features based medical image retrieval
Wang, Jim Jing-Yan
2012-01-01
In this paper, we investigate the bag-of-features based medical image retrieval methods, which represent an image as a collection of local features, such as image patch and key points with SIFT descriptor. To improve the bag-of-features method, we first model the assignment of local descriptor as contribution functions, and then propose a new multiple assignment strategy. By assuming the local feature can be reconstructed by its neighboring visual words in vocabulary, we solve the reconstruction weights as a QP problem and then use the solved weights as contribution functions, which results in a new assignment method called the QP assignment. We carry our experiments on ImageCLEFmed datasets. Experiments\\' results show that our proposed method exceeds the performances of traditional solutions and works well for the bag-of-features based medical image retrieval tasks.
Modeling multiple visual words assignment for bag-of-features based medical image retrieval
Wang, Jim Jing-Yan; Almasri, Islam
2012-01-01
In this paper, we investigate the bag-of-features based medical image retrieval methods, which represent an image as a collection of local features, such as image patch and key points with SIFT descriptor. To improve the bag-of-features method, we first model the assignment of local descriptor as contribution functions, and then propose a new multiple assignment strategy. By assuming the local feature can be reconstructed by its neighboring visual words in vocabulary, we solve the reconstruction weights as a QP problem and then use the solved weights as contribution functions, which results in a new assignment method called the QP assignment. We carry our experiments on ImageCLEFmed datasets. Experiments' results show that our proposed method exceeds the performances of traditional solutions and works well for the bag-of-features based medical image retrieval tasks.
Equation of state for neutron matter in the Quark Compound Bag model
Krivoruchenko, M. I.
2017-11-01
The equation of state for neutron matter is derived in the framework of the Quark Compound Bag model, in which the nucleon-nucleon interaction is generated by the s-channel exchange of six-quark Jaffe-Low primitives.
Bag-model motivated NN potentials and the three-nucleon system
International Nuclear Information System (INIS)
Grach, I.L.; Narodetskij, I.M.
1986-01-01
Few examples are presented of the short-range energy-dependent NN potentials derived in the quark compound bag model which satisfy the classical causality condition and show that for the radii of the NN interactions b=1.35-1.40 fm these potentials reproduce the trinucleon binding energy
Bag-model matrix elements of the parity-violating weak hamiltonian for charmed baryons
International Nuclear Information System (INIS)
Ebert, D.; Kallies, W.
1983-01-01
Baryon matrix elements of the parity-violating part of the charmchanging weak Hamiltonian might be significant and comparable with those of the parity-conserving one due to large symmetry breaking. Expression for these new matrix elements by using the MIT-bag model are derived and their implications on earlier calculations of nonleptonic charmed-baryon decays are estimated
The Nonlinear Effects of Pion-Quark Coupling in the Cloudy Bag Model
Yasuhiko, FUTAMI; Satoru, AKIYAMA; Department of Physics, Faculty of Science and Technology Science University of Tokyo; Department of Physics, Faculty of Science and Technology Science University of Tokyo
1990-01-01
The nonlinear pion-quark interaction in the Cloudy Bag Model is investigated. The Hamiltonian is normal-ordered. The vacuum expectation value of pion field squared is evaluated by introducting some cutoff momentum for the virtual pions.We then calculate g_A, including other corrections.
The nonlinear effects of pion-quark coupling in the Cloudy Bag Model
International Nuclear Information System (INIS)
Futami, Yasuhiko; Akiyama, Satoru
1990-01-01
The nonlinear pion-quark interaction in the Cloudy Bag Model is investigated. The Hamiltonian is normal-ordered. The vacuum expectation value of pion field squared is evaluated by introducing some cutoff momentum for the virtual pions. We then calculate g A , including other corrections. (author)
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......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...
Hamiltonian and Thermodynamic Modeling of Quantum Turbulence
Grmela, Miroslav
2010-10-01
The state variables in the novel model introduced in this paper are the fields playing this role in the classical Landau-Tisza model and additional fields of mass, entropy (or temperature), superfluid velocity, and gradient of the superfluid velocity, all depending on the position vector and another tree dimensional vector labeling the scale, describing the small-scale structure developed in 4He superfluid experiencing turbulent motion. The fluxes of mass, momentum, energy, and entropy in the position space as well as the fluxes of energy and entropy in scales, appear in the time evolution equations as explicit functions of the state variables and of their conjugates. The fundamental thermodynamic relation relating the fields to their conjugates is left in this paper undetermined. The GENERIC structure of the equations serves two purposes: (i) it guarantees that solutions to the governing equations, independently of the choice of the fundamental thermodynamic relation, agree with the observed compatibility with thermodynamics, and (ii) it is used as a guide in the construction of the novel model.
Thermodynamic modelling of Ag-Zn alloys
International Nuclear Information System (INIS)
Gomez-Acebo, T.; Sundman, B.
1998-01-01
A thermodynamic assessment of the Ag-Zn system has been done using a computerized CALPHAD (calculation of phase diagrams) technique. The liquid, α,β,ε and η phases are described by a regular solution model, the ζ phase by a two-sublattices model, and the γ phase by a four-sublattices model both based on considerations of their crystal structure and compatibility with the same phase in other systems. Some calculated phase and property diagrams are presented. (Author) 27 refs
Modeling the thermodynamic properties of plutonium
International Nuclear Information System (INIS)
Stan, Marius
2000-01-01
The golden dream of any modeling enterprise is to predict the properties of the studied system in a new and often 'hostile' environment. The basis of this kind of work is the careful, accurate assessment of the system properties in normal conditions. What 'normal conditions' means for plutonium is an interesting question itself. This work is dedicated to modeling only a fraction of the remarkable characteristics of this 'mysterious' material, that is the thermodynamic properties of its six allotropic phases (seven under pressure), the liquid phase, and the vapor phase. The goal is to provide valuable information for the calculation of alloyed plutonium phase diagrams
Gravier, E.; Klein, R.; Morel, P.; Besse, N.; Bertrand, P.
2008-12-01
A new model is presented, named collisional-gyro-water-bag (CGWB), which describes the collisional drift waves and ion-temperature-gradient (ITG) instabilities in a plasma column. This model is based on the kinetic gyro-water-bag approach recently developed [P. Morel et al., Phys. Plasmas 14, 112109 (2007)] to investigate ion-temperature-gradient modes. In CGWB electron-neutral collisions have been introduced and are now taken into account. The model has been validated by comparing CGWB linear analysis with other models previously proposed and experimental results as well. Kinetic effects on collisional drift waves are investigated, resulting in a less effective growth rate, and the transition from collisional drift waves to ITG instability depending on the ion temperature gradient is studied.
Self-consistent one-gluon exchange in soliton bag models
International Nuclear Information System (INIS)
Dodd, L.R.; Adelaide Univ.; Williams, A.G.
1988-01-01
The treatment of soliton bag models as two-point boundary value problems is extended to include self-consistent one-gluon exchange interactions. The colour-magnetic contribution to the nucleon-delta mass splitting is calculated self-consistently in the mean-field, one-gluon-exchange approximation for the Friedberg-Lee and Nielsen-Patkos models. Small glueball mass parameters (m GB ∝ 500 MeV) are favoured. Comparisons with previous calculations are made. (orig.)
Thermodynamic Modeling of Savannah River Evaporators
Energy Technology Data Exchange (ETDEWEB)
Weber, C.F.
2001-08-02
A thermodynamic model based on the code SOLGASMIX is developed to calculate phase equilibrium in evaporators and related tank wastes at the Savannah River Site (SRS). This model uses the Pitzer method to calculate activity coefficients, and many of the required Pitzer parameters have been determined in the course of this work. Principal chemical species in standard SRS simulant solutions are included, and the temperature range for most parameters has been extended above 100 C. The SOLGASMIX model and calculations using the code Geochemists Workbench are compared to actual solubility data including silicate, aluminate, and aluminosilicate solutions. In addition, SOLGASMIX model calculations are also compared to transient solubility data involving SRS simulant solutions. These comparisons indicate that the SOLGASMIX predictions closely match reliable data over the range of temperature and solution composition expected in the SRS evaporator and related tanks. Predictions using the Geochemists Workbench may be unreliable, due primarily to the use of an inaccurate activity coefficient model.
Masses of the light hadrons in the chiral and cloudy bag models
International Nuclear Information System (INIS)
Saito, Koichi.
1983-10-01
The masses of the light hadrons except for the pion are calculated in the stable chiral and cloudy bag models with the massless or massive u, d quark and pion. Two difficulties in these models, i.e. the lack of stability and the divergence of the quark self-energy, are removed by taking account of a simple non-local quark-pion interaction. The effects of the finite size of the qq-bar pion and the behavior of the quark self-energy are discussed in detail. In our calculation the bag self-energy due to the pion has an important role in the origin of the N-Δ and the Σ-Λ mass differences. The baryon octet and decuplet masses are well reproduced by the present model. (author)
Quark compound bag (QCB) model and nucleon-nucleon interaction
International Nuclear Information System (INIS)
Simonov, Yu.A.
1983-01-01
Quark degrees of freedom are treated in the NN system in the framework of the QCB model. The resulting QCB potential is in agreement with experimental data. P-matrix analysis inherent to the QCB model is discussed in detail. Applications of the QCB model are given including the weak NN interaction
Czech Academy of Sciences Publication Activity Database
Kroupa, Aleš
2013-01-01
Roč. 66, JAN (2013), s. 3-13 ISSN 0927-0256 R&D Projects: GA MŠk(CZ) OC08053 Institutional support: RVO:68081723 Keywords : Calphad method * phase diagram modelling * thermodynamic database development Subject RIV: BJ - Thermodynamics Impact factor: 1.879, year: 2013
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
Calculations of higher twist distribution functions in the MIT bag model
International Nuclear Information System (INIS)
Signal, A.I.
1997-01-01
We calculate all twist-2, -3 and -4 parton distribution functions involving two quark correlations using the wave function of the MIT bag model. The distributions are evolved up to experimental scales and combined to give the various nucleon structure functions. Comparisons with recent experimental data on higher twist structure functions at moderate values of Q 2 give good agreement with the calculated structure functions. (orig.)
Divergence of the quark self-energy in the second quantized chiral bag model
International Nuclear Information System (INIS)
Oset, E.
1983-01-01
When summing over the intermediate quark states of a spherical cavity, the quark self-energy of the chiral bag model, in lowest order of the pion coupling, is shown to generate a series of terms, each one growing linearly with the angular variable kappa. However, there is a cancellation between terms for different kappa, which finally leads to an overall linearly divergent series. (orig.)
Nucleon-nucleon forces in the quark compound bag model and few-nucleon systems
International Nuclear Information System (INIS)
Kalashnikova, Yu.S.; Narodetskij, I.M.
1984-01-01
Role of quark-gluon degrees of freedom is discussed in nucleon-nucleon scattering at low and intermediate energies. It is shown that the existence of six-quark hags fixes the form of NN potential at small distances, which leads to the P-matrix satisfying the criterion of Jaffe and Low. The dynamical model of three-nucleon system is discussed taking into accoint the contribution of six-quark bags
Effects of quark structure on NN scattering: relevance to current data and bag models
International Nuclear Information System (INIS)
Lomon, E.L.
1984-01-01
The applicability of the R-matrix method to the transition from asymptotic freedom to confinement depends on the overlap of the regions in which asymptotic freedom is a good approximation and the region well described by hadronic field theory. This enables a quantitative description of hadron-hadron interactions at low and intermediate energies. ''Compound'' and ''Cloudy'' bag models and the P-matrix method are shown to be special or approximate versions of the R-matrix method in its f-matrix form. The f-matrix condition is applied to S-state nucleon-nucleon scattering where it (i) overcomes the deficiencies of the P-matrix applications, (ii) shows that some of the bag models which have had some success in describing mesons and baryons are inconsistent when applied to nucleon-nucleon scattering, and (iii) that the bag models which are consistent with that data predict inelastic resonant structures of 50-100 MeV width at barycentric energies between 2.3 GeV and 3.5 GeV
Tenny, Steven O; Thorell, William E
2018-05-05
Passive drainage systems are commonly used after subdural hematoma evacuation but there is a dearth of published data regarding the suction forces created. We set out to quantify the suction forces generated by a passive drainage system. We created a model of passive drainage after subdural hematoma evacuation. We measured the maximum suction force generated with a bile bag drain for both empty drain tubing and fluid-filled drain tube causing a siphoning effect. We took measurements at varying heights of the bile bag to analyze if bile bag height changed suction forces generated. An empty bile bag with no fluid in the drainage tube connected to a rigid, fluid-filled model creates minimal suction force of 0.9 mmHg (95% CI 0.64-1.16 mmHg). When fluid fills the drain tubing, a siphoning effect is created and can generate suction forces ranging from 18.7 to 30.6 mmHg depending on the relative position of the bile bag and filled amount of the bile bag. The suction forces generated are statistically different if the bile bag is 50 cm below, level with or 50 cm above the experimental model. Passive bile bag drainage does not generate significant suction on a fluid-filled rigid model if the drain tubing is empty. If fluid fills the drain tubing then siphoning occurs and can increase the suction force of a passive bile bag drainage system to levels comparable to partially filled Jackson-Pratt bulb drainage.
International Nuclear Information System (INIS)
Miller, G.A.
1984-01-01
In the Cloudy Bag Model hadrons are treated as quarks confined in an M.I.T. bag that is surrounded by a cloud of pions. Computations of the charge and magnetism distributions of nucleons and baryons, pion-nucleon scattering, and the strong and electromagnetic decays of mesons are discussed. Agreement with experimental results is excellent if the nucleon bag radius is in the range between 0.8 and 1.1 fm. Underlying qualitative reasons which cause the pionic corrections to be of the obtained sizes are analyzed. If bags are of such reasonably large sizes, nucleon bags in nuclei will often come into contact. As a result one needs to consider whether explicit quark degrees of freedom are relevant for Nuclear Physics. To study such possibilities a model which treats a nucleus as a collection of baryons, pions and six-quark bags is discussed. In particular, the short distance part of a nucleon-nucleon wave function is treated as six quarks confined in a bag. This approach is used to study the proton-proton weak interaction, the asymptotic D to S state ratio of the deuteron, the pp → dπ reaction, the charge density of /sup 3/He, magnetic moments of /sup 3/He and /sup 3/H and, the /sup 3/He-/sup 3/H binding energy difference. It is found that quark effects are very relevant for understanding nuclear properties
Soliton bag model of the nucleon and delta dressed by a quark-antiquark pion
International Nuclear Information System (INIS)
Dethier, J.L.L.
1985-01-01
The Friedberg-Lee soliton bag model is used to describe the nucleon, delta and pion. The author builds upon the mean-field solutions to the model taking into account the one-gluon-exchange interaction by the use of a free gluon propagator in the Coulomb gauge and allowing the nucleon or delta to consist of a bare three quark bag and a three quark bag dressed by one quark-antiquark pion. This way of treating the pion cloud differs from most other works on the subject by the fact that he takes the quark substructure of the pion into account. The generator coordinate method enables him to find an approximate solution to the ground state of the nucleon and the delta from which static physical properties can be calculated. The soliton field part of the ground state is treated in a coherent state approximation (similar to the mean-field approximation, but remaining a true quantum state). The generator coordinate or Hill-Wheeler integral equations are solved numerically with the help of the Tikhonov regularization. Detailed numerical results are given for different sets of parameters. The agreement with experiment is as good as in the mean-field approximation but new quantities are now accessible to computation (e.g., the neutron charge radius and the NN[ and NΔπ coupling constants
Recoil corrected bag model calculations for semileptonic weak decays
International Nuclear Information System (INIS)
Lie-Svendsen, Oe.; Hoegaasen, H.
1987-02-01
Recoil corrections to various model results for strangeness changing weak decay amplitudes have been developed. It is shown that the spurious reference frame dependence of earlier calculations is reduced. The second class currents are generally less important than obtained by calculations in the static approximation. Theoretical results are compared to observations. The agreement is quite good, although the values for the Cabibbo angle obtained by fits to the decay rates are somewhat to large
International Nuclear Information System (INIS)
Dorokhov, A.E.; Kanokov, Z.; Musakhanov, M.M.; Rakhimov, A.M.
1989-01-01
Pion production on a nucleon is studied in the chiral bag model (CBM). A CBM version is investigated in which the pions get into the bag and interact with quarks in a pseudovector way in the entire volume. Charged pion photoproduction amplitudes are found taking into account the recoil nucleon motion effects. Angular and energy distributions of charged pions, polarization of the recoil nucleon, multipoles are calculated. The recoil effects are shon to give an additional contribution to the static approximation of order of 10-20%. At bag radius value R=1 in the calculations are consistent with the experimental data
Thermodynamic modeling of the Co-Fe-O system
DEFF Research Database (Denmark)
Zhang, Weiwei; Chen, Ming
2013-01-01
As a part of the research project aimed at developing a thermodynamic database of the La-Sr-Co-Fe-O system for applications in Solid Oxide Fuel Cells (SOFCs), the Co-Fe-O subsystem was thermodynamically re-modeled in the present work using the CALPHAD methodology. The solid phases were described...... using the Compound Energy Formalism (CEF) and the ionized liquid was modeled with the ionic two-sublattice model based on CEF. A set of self-consistent thermodynamic parameters was obtained eventually. Calculated phase diagrams and thermodynamic properties are presented and compared with experimental...
Raman scattering in cuprate superconductors : an analysis in the spin bag model
International Nuclear Information System (INIS)
Behera, S.N.; Gaitonde, D.M.
1992-01-01
The spin bag model for the high temperature superconductivity (SC) in the cuprates is reformulated, so that the spin density wave (SDW) collective mode mediated pairing interaction between the doped charge carriers, has a formal similarity to the usual phonon mediated BCS mechanism. The collective modes of the spin bag superconductor are calculated and the spectral density function for the amplitude mode is plotted. The self energy and the spectral density function of an optic phonon are calculated in the spin bag superconducting state. The spectral density function does not couple to the SDW-amplitude mode. A low frequency is shown to harden while the high frequency (greater than the SC-gap) one softens; which are features in qualitative agreement with the behaviour seen in the Raman data. When the phonon frequency is larger than the SC-gap, its spectral function shows a low frequency weak peak, attributed to the SC-gap excitation which is not observed experimentally. (author). 21 refs., 3 figs
A constitutive model for magnetostriction based on thermodynamic framework
International Nuclear Information System (INIS)
Ho, Kwangsoo
2016-01-01
This work presents a general framework for the continuum-based formulation of dissipative materials with magneto–mechanical coupling in the viewpoint of irreversible thermodynamics. The thermodynamically consistent model developed for the magnetic hysteresis is extended to include the magnetostrictive effect. The dissipative and hysteretic response of magnetostrictive materials is captured through the introduction of internal state variables. The evolution rate of magnetostrictive strain as well as magnetization is derived from thermodynamic and dissipative potentials in accordance with the general principles of thermodynamics. It is then demonstrated that the constitutive model is competent to describe the magneto-mechanical behavior by comparing simulation results with the experimental data reported in the literature. - Highlights: • A thermodynamically consistent model is proposed to describe the magneto-mechanical coupling effect. • Internal state variables are introduced to capture the dissipative material response. • The evolution rate of the magnetostrictive strain is derived through thermodynamic and dissipation potentials.
Thermodynamic analysis and numerical modeling of supercritical injection
Banuti, Daniel
2015-01-01
Although liquid propellant rocket engines are operational and have been studied for decades, cryogenic injection at supercritical pressures is still considered essentially not understood. This thesis intends to approach this problem in three steps: by developing a numerical model for real gas thermodynamics, by extending the present thermodynamic view of supercritical injection, and finally by applying these methods to the analysis of injection. A new numerical real gas thermodynamics mode...
Thermodynamics of the topological Kondo model
Directory of Open Access Journals (Sweden)
Francesco Buccheri
2015-07-01
Full Text Available Using the thermodynamic Bethe ansatz, we investigate the topological Kondo model, which describes a set of one-dimensional external wires, pertinently coupled to a central region hosting a set of Majorana bound states. After a short review of the Bethe ansatz solution, we study the system at finite temperature and derive its free energy for arbitrary (even and odd number of external wires. We then analyse the ground state energy as a function of the number of external wires and of their couplings to the Majorana bound states. Then, we compute, both for small and large temperatures, the entropy of the Majorana degrees of freedom localized within the central region and connected to the external wires. Our exact computation of the impurity entropy provides evidence of the importance of fermion parity symmetry in the realization of the topological Kondo model. Finally, we also obtain the low-temperature behaviour of the specific heat of the Majorana bound states, which provides a signature of the non-Fermi-liquid nature of the strongly coupled fixed point.
Thermodynamics of the topological Kondo model
Energy Technology Data Exchange (ETDEWEB)
Buccheri, Francesco, E-mail: buccheri@iip.ufrn.br [International Institute of Physics, Universidade Federal do Rio Grande do Norte, 59078-400 Natal, RN (Brazil); Babujian, Hrachya [International Institute of Physics, Universidade Federal do Rio Grande do Norte, 59078-400 Natal, RN (Brazil); Yerevan Physics Institute, Alikhanian Brothers 2, Yerevan, 375036 (Armenia); Korepin, Vladimir E. [International Institute of Physics, Universidade Federal do Rio Grande do Norte, 59078-400 Natal, RN (Brazil); C. N. Yang Institute for Theoretical Physics, Stony Brook University, NY 11794 (United States); Sodano, Pasquale [International Institute of Physics, Universidade Federal do Rio Grande do Norte, 59078-400 Natal, RN (Brazil); Departemento de Fisíca Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, RN (Brazil); Trombettoni, Andrea [CNR-IOM DEMOCRITOS Simulation Center, Via Bonomea 265, I-34136 Trieste (Italy); SISSA and INFN, Sezione di Trieste, Via Bonomea 265, I-34136 Trieste (Italy)
2015-07-15
Using the thermodynamic Bethe ansatz, we investigate the topological Kondo model, which describes a set of one-dimensional external wires, pertinently coupled to a central region hosting a set of Majorana bound states. After a short review of the Bethe ansatz solution, we study the system at finite temperature and derive its free energy for arbitrary (even and odd) number of external wires. We then analyse the ground state energy as a function of the number of external wires and of their couplings to the Majorana bound states. Then, we compute, both for small and large temperatures, the entropy of the Majorana degrees of freedom localized within the central region and connected to the external wires. Our exact computation of the impurity entropy provides evidence of the importance of fermion parity symmetry in the realization of the topological Kondo model. Finally, we also obtain the low-temperature behaviour of the specific heat of the Majorana bound states, which provides a signature of the non-Fermi-liquid nature of the strongly coupled fixed point.
Nucleon-nucleon interaction in the quark-compound-bag model
International Nuclear Information System (INIS)
Simonov, Yu.A.
1982-01-01
The NN potential is investigated in the framework of the quark-compound-bag model. The cluster decomposition of the total six-quark wave function are obtained. The resulting potential is nonlocal and energy dependent with coefficients which can be derived both phenomenologically and theoretically. Stringent conditions exist for those coefficients. As an example the NN potentials for the 3 S 1 and 1 S 0 states are presented. The properties of the wave functions are studied both in the configurational and momentum space
Thermodynamic Modeling of Sr/TRU Removal
International Nuclear Information System (INIS)
Felmy, A.R.
2000-01-01
This report summarizes the development and application of a thermodynamic modeling capability designed to treat the Envelope C wastes containing organic complexants. A complete description of the model development is presented. In addition, the model was utilized to help gain insight into the chemical processes responsible for the observed levels of Sr, TRU, Fe, and Cr removal from the diluted feed from tank 241-AN-107 which had been treated with Sr and permanganate. Modeling results are presented for Sr, Nd(III)/Eu(III), Fe, Cr, Mn, and the major electrolyte components of the waste (i.e. NO 3 , NO 2 , F,...). On an overall basis the added Sr is predicted to precipitate as SrCO 3 (c) and the MnO 4 - reduced by the NO 2 - and precipitated as a Mn oxide. These effects result in only minor changes to the bulk electrolyte chemistry, specifically, decreases in NO 2 - and CO 3 2- , and increases in NO 3 - and OH - . All of these predictions are in agreement with the experimental observations. The modeling also indicates that the majority of the Sr, TRU's (or Nd(III)/Eu(III)) analogs, and Fe are tied up with the organic complexants. The Sr and permanganate additions are not predicted to effect these chelate complexes significantly owing to the precipitation of insoluble Mn oxides or SrCO 3 . These insoluble phases maintain low dissolved concentrations of Mn and Sr which do not affect any of the other components tied up with the complexants. It appears that the removal of the Fe and TRU'S during the treatment process is most likely as a result of adsorption or occlusion on/into the Mn oxides or SrCO 3 , not as direct displacement from the complexants into precipitates. Recommendations are made for further studies that are needed to help resolve these issues
Comparison of thermodynamic databases used in geochemical modelling
International Nuclear Information System (INIS)
Chandratillake, M.R.; Newton, G.W.A.; Robinson, V.J.
1988-05-01
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)
Indian Academy of Sciences (India)
Home; Journals; Sadhana. Soumen Bag. Articles written in Sadhana. Volume 38 Issue 1 February 2013 pp 133-168. A survey on optical character recognition for Bangla and Devanagari scripts · Soumen Bag Gaurav Harit · More Details Abstract Fulltext PDF. The past few decades have witnessed an intensive research on ...
Towards a common thermodynamic database for speciation models
International Nuclear Information System (INIS)
Lee, J. van der; Lomenech, C.
2004-01-01
Bio-geochemical speciation models and reactive transport models are reaching an operational stage, allowing simulation of complex dynamic experiments and description of field observations. For decades, the main focus has been on model performance but at present, the availability and reliability of thermodynamic data is the limiting factor of the models. Thermodynamic models applied to real and complex geochemical systems require much more extended thermodynamic databases with many minerals, colloidal phases, humic and fulvic acids, cementitious phases and (dissolved) organic complexing agents. Here we propose a methodological approach to achieve, ultimately, a common, operational database including the reactions and constants of these phases. Provided they are coherent with the general thermodynamic laws, sorption reactions are included as well. We therefore focus on sorption reactions and parameter values associated with specific sorption models. The case of sorption on goethite has been used to illustrate the way the methodology handles the problem of inconsistency and data quality. (orig.)
Quark structure of nucleons: the third bag
International Nuclear Information System (INIS)
Wilets, L.
1983-01-01
The soliton bag model proposed by Friedberg and Lee is discussed. Unlike the other bag models, it treats the confining bag as a fully dynamical object. A scalar soliton field is introduced to effect confinement. The combined quark-soliton system (plus gluons, Higgs fields, counter terms) is described by a Hamiltonian or Lagrangian. The standard bag models do not have a complete Hamiltonian or Lagrangian. The resulting bag can undergo oscillations, rotations and dynamical distortions
International Nuclear Information System (INIS)
Zanchini, E.
1988-01-01
The definition of energy, in thermodynamics, is dependent by starting operative definitions of the basic concepts of physics on which it rests, such as those of isolated systems, ambient of a system, separable system and set of separable states. Then the definition of energy is rigorously extended to open systems. The extension gives a clear physical meaning to the concept of energy difference between two states with arbitrary different compositions
On the modelling of microsegregation in steels involving thermodynamic databases
International Nuclear Information System (INIS)
You, D; Bernhard, C; Michelic, S; Wieser, G; Presoly, P
2016-01-01
A microsegregation model involving thermodynamic database based on Ohnaka's model is proposed. In the model, the thermodynamic database is applied for equilibrium calculation. Multicomponent alloy effects on partition coefficients and equilibrium temperatures are accounted for. Microsegregation and partition coefficients calculated using different databases exhibit significant differences. The segregated concentrations predicted using the optimized database are in good agreement with the measured inter-dendritic concentrations. (paper)
International Nuclear Information System (INIS)
Krapchev, V.
1976-01-01
In the framework of the two-dimensional scalar quantum theory of the bag model of Chodos et al a definition of the physical field and a general scheme for constructing a physical state are given. Some of the difficulties associated with such an approach are exposed. Expressions for the physical current and the elastic form factor are given. The calculation of the latter is restricted at first to the approximation in which the mapping from a bag of changing shape to a fixed domain is realized only by a term which is a diagonal, bilinear function of the creation and annihilation operators. This is done for the case of a one-mode and an infinite-mode bag theory. By computing the form factor in an exact one-mode bag model it is shown that the logarithmic falloff of the asymptotic term is the same as the one in the approximation. On the basis of this a form for the asymptotic behavior of the form factor is suggested which may be correct for the general two-dimensional scalar bag theory
Thermodynamic modeling to analyse composition of carbonaceous ...
Indian Academy of Sciences (India)
Equilibrium thermodynamic analysis has been applied to the low-pressure MOCVD process using manganese acetylacetonate as the precursor. ``CVD phase stability diagrams” have been constructed separately for the processes carried out in argon and oxygen ambient, depicting the compositions of the resulting films as ...
Thermodynamic modeling of CO2 mixtures
DEFF Research Database (Denmark)
Bjørner, Martin Gamel
Knowledge of the thermodynamic properties and phase equilibria of mixtures containing carbon dioxide (CO2) is important in several industrial processes such as enhanced oil recovery, carbon capture and storage, and supercritical extractions, where CO2 is used as a solvent. Despite this importance...
Evaluation of the spectra of baryons containing two heavy quarks in a bag model
International Nuclear Information System (INIS)
He Daheng; Qian Ke; Ding Yibing; Li Xueqian; Shen Pengnian
2004-01-01
In this work, we evaluate the mass spectra of baryons which consist of two heavy quarks and one light quark in the MIT bag model. The two heavy quarks constitute a heavy scalar or axial-vector diquark. Concretely, we calculate the spectra of vertical bar q(QQ ' )> 1/2 and vertical bar q(QQ ' )> 3/2 where Q and Q ' stand for b and/or c quarks. Especially, for vertical bar q(bc)> 1/2 there can be a mixing between vertical bar q(bc) 0 > 1/2 and vertical bar q(bc) 1 > 1/2 where the subscripts 0 and 1 refer to the spin state of the diquark (bc), the mixing is not calculable in the framework of quantum mechanics as the potential model is employed, but can be evaluated by the quantum field theory. Our numerical results indicate that the mixing is sizable
A bag model calculation of the electroweak s → dγ loop
International Nuclear Information System (INIS)
Eeg, J.O.; Ruud, J.Aa.
1990-10-01
The CP-conservering electroweak transitions s → dγ have been considered. In order to include confinement effects below the charm scale, the loop calculations within the bag model were performed. According to the calculations, confinement effects are rather important and give amplitudes three orders of magnitude larger than those obtained from the free quark loop, which is ∼eG F m c 2 /M W 2 . Moreover, the amplitude is of the same order of magnitude as the perturbative two-loop amplitude ∼eG F α s ln(m c /μ). For the decay mode Ω - → γΞ - , a branching ratio 4.4 x 10 -5 was obtained. Other radiative decays of strange baryons are known to be dominated by pole diagrams. 14 refs., 1 fig
Thermodynamical Aspects of Modified Holographic Dark Energy Model
International Nuclear Information System (INIS)
Li Hui; Zhang Yi
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 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 r c of the 5-dimensional DGP model. (geophysics, astronomy, and astrophysics)
Thermodynamic behavior of particular f(R,T)-gravity models
International Nuclear Information System (INIS)
Sharif, M.; Zubair, M.
2013-01-01
We investigate the thermodynamics at the apparent horizon of the FRW universe in f(R, T) theory in the nonequilibrium description. The laws of thermodynamics are discussed for two particular models of the f(R, T) theory. The first law of thermodynamics is expressed in the form of the Clausius relation T h dS-circumflex h = δ Q , where δQ is the energy flux across the horizon and dS-circumflex is the entropy production term. Furthermore, the conditions for the generalized second law of thermodynamics to be preserved are established with the constraints of positive temperature and attractive gravity. We illustrate our results for some concrete models in this theory
International Nuclear Information System (INIS)
Wilets, L.; Goldflam, R.
1983-09-01
The MIT bag was one of the earliest and most successful models of QCD, imposing confinement and including perturbative gluon interactions. An evolution of the MIT bag came with the introduction of the chiral and cloudy bags, which treat pions as elementary particles. As a model of QCD, the soliton model proposed by Friedberg and Lee is particularly attractive. It is based on a covariant field theory and is sufficiently general so that, for certain limiting cases of the adjustable parameters, it can describe either the MIT or SLAC (string) bags. The confinement mechanism appears as a dynamic field. This allows non-static processes, such as bag oscillations and bag collisions, to be calculated utilizing the well-developed techniques of nuclear many-body theory. The utilization of the model for calculating dynamical processes is discussed. 14 references
An Overview of a Continuum Mechanic Approach to a Thermodynamic Model of Failure
National Research Council Canada - National Science Library
Palazotto, A
1998-01-01
.... An overview of the thermodynamic definitions, concepts, and principles will be presented. This overview of the thermodynamics is necessary to provided the background needed to understand the damage model, which is based on thermodynamic principles...
Thermodynamic modeling of the Mg-Al-Ca system
Energy Technology Data Exchange (ETDEWEB)
Janz, A.; Groebner, J. [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany); Cao, H.; Zhu, J.; Chang, Y.A. [Department of Materials Science and Engineering, University of Wisconsin, 1509 University Ave., Madison, WI 53706 (United States); Schmid-Fetzer, R. [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany)], E-mail: schmid-fetzer@tu-clausthal.de
2009-02-15
A thermodynamic model has been developed that provides a quantitative description for a wide area of the Mg-Al-Ca system. All available experimental data plus new key experiments using differential scanning calorimetry/differential thermal analysis have been considered to create a dataset which reproduces the primary crystallizing phases, the extensive ternary solubilities of binary phases and the ternary C36 Laves phase. This enables validated thermodynamic calculations in various areas of this ternary system.
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...... we applied different thermodynamic models, such as the Soave-Redlich-Kwong and the Peng-Robinson equations of state. The necessity to try different thermo-dynamic models is caused by the high sensitivity of the thermal diffusion factors to the values of the partial molar properties. Two different...... corrections for the determination of the partial molar volumes have been implemented; the Peneloux correction and the correction based on the principle of corresponding states....
Modeling the Thermosphere as a Driven-Dissipative Thermodynamic System
2013-03-01
8 Figure 2: Illustration of the geocentric solar magnetospheric coordinate system............15 Figure 3: Diagram of the...to test new methods of modeling the thermospheric environment. Thermosphere as a Driven-Dissipative Thermodynamic System One approach for modeling... approach uses empirical coupling and relaxation constants to model the 4 input of energy to the thermosphere from the solar wind during
A Thermodynamic Point of View on Dark Energy Models
Directory of Open Access Journals (Sweden)
Vincenzo F. Cardone
2017-07-01
Full Text Available We present a conjugate analysis of two different dark energy models, namely the Barboza–Alcaniz parameterization and the phenomenologically-motivated Hobbit model, investigating both their agreement with observational data and their thermodynamical properties. We successfully fit a wide dataset including the Hubble diagram of Type Ia Supernovae, the Hubble rate expansion parameter as measured from cosmic chronometers, the baryon acoustic oscillations (BAO standard ruler data and the Planck distance priors. This analysis allows us to constrain the model parameters, thus pointing at the region of the wide parameters space, which is worth focusing on. As a novel step, we exploit the strong connection between gravity and thermodynamics to further check models’ viability by investigating their thermodynamical quantities. In particular, we study whether the cosmological scenario fulfills the generalized second law of thermodynamics, and moreover, we contrast the two models, asking whether the evolution of the total entropy is in agreement with the expectation for a closed system. As a general result, we discuss whether thermodynamic constraints can be a valid complementary way to both constrain dark energy models and differentiate among rival scenarios.
DEFF Research Database (Denmark)
Hvidtfeldt, Susanne; Sjøstedt, Lotte Ebsen
Bag facaden er et task-baseret materiale der går bag om danskerne kulturelt og sprogligt. Det henvender sig til spor 3-learnere på de sidste trin, men kan i nogle klasser godt anvendes tidligere. Teksterne i bogen er autentiske dagbogsnotater skrevet af danskere i alle aldre. Den nærværende og...... eller hun er i sin sprogtilegnelse og i sit behov for viden om dansk kultur og samfund. Derudover forbereder det fint learneren til almenprøve 2 og DUF eksamen, både hvad angår indhold og arbejdsformer. I forløb hvor der stiles mod folkeskolens afgangseksamner er Bag facaden relevant som supplerende...
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.
Predictions of titanium alloy properties using thermodynamic modeling tools
Zhang, F.; Xie, F.-Y.; Chen, S.-L.; Chang, Y. A.; Furrer, D.; Venkatesh, V.
2005-12-01
Thermodynamic modeling tools have become essential in understanding the effect of alloy chemistry on the final microstructure of a material. Implementation of such tools to improve titanium processing via parameter optimization has resulted in significant cost savings through the elimination of shop/laboratory trials and tests. In this study, a thermodynamic modeling tool developed at CompuTherm, LLC, is being used to predict β transus, phase proportions, phase chemistries, partitioning coefficients, and phase boundaries of multicomponent titanium alloys. This modeling tool includes Pandat, software for multicomponent phase equilibrium calculations, and PanTitanium, a thermodynamic database for titanium alloys. Model predictions are compared with experimental results for one α-β alloy (Ti-64) and two near-β alloys (Ti-17 and Ti-10-2-3). The alloying elements, especially the interstitial elements O, N, H, and C, have been shown to have a significant effect on the β transus temperature, and are discussed in more detail herein.
Zhou, S.; Solana, J. R.
2018-03-01
Monte Carlo NVT simulations have been performed to obtain the thermodynamic and structural properties and perturbation coefficients up to third order in the inverse temperature expansion of the Helmholtz free energy of fluids with potential models proposed in the literature for diamond and wurtzite lattices. These data are used to analyze performance of a coupling parameter series expansion (CPSE). The main findings are summarized as follows, (1) The CPSE provides accurate predictions of the first three coefficient in the inverse temperature expansion of Helmholtz free energy for the potential models considered and the thermodynamic properties of these fluids are predicted more accurately when the CPSE is truncated at second or third order. (2) The Barker-Henderson (BH) recipe is appropriate for determining the effective hard sphere diameter for strongly repulsive potential cores, but its performance worsens with increasing the softness of the potential core. (3) For some thermodynamic properties the first-order CPSE works better for the diamond potential, whose tail is dominated by repulsive interactions, than for the potential, whose tail is dominated by attractive interactions. However, the first-order CPSE provides unsatisfactory results for the excess internal energy and constant-volume excess heat capacity for the two potential models.
Estimating Model Probabilities using Thermodynamic Markov Chain Monte Carlo Methods
Ye, M.; Liu, P.; Beerli, P.; Lu, D.; Hill, M. C.
2014-12-01
Markov chain Monte Carlo (MCMC) methods are widely used to evaluate model probability for quantifying model uncertainty. In a general procedure, MCMC simulations are first conducted for each individual model, and MCMC parameter samples are then used to approximate marginal likelihood of the model by calculating the geometric mean of the joint likelihood of the model and its parameters. It has been found the method of evaluating geometric mean suffers from the numerical problem of low convergence rate. A simple test case shows that even millions of MCMC samples are insufficient to yield accurate estimation of the marginal likelihood. To resolve this problem, a thermodynamic method is used to have multiple MCMC runs with different values of a heating coefficient between zero and one. When the heating coefficient is zero, the MCMC run is equivalent to a random walk MC in the prior parameter space; when the heating coefficient is one, the MCMC run is the conventional one. For a simple case with analytical form of the marginal likelihood, the thermodynamic method yields more accurate estimate than the method of using geometric mean. This is also demonstrated for a case of groundwater modeling with consideration of four alternative models postulated based on different conceptualization of a confining layer. This groundwater example shows that model probabilities estimated using the thermodynamic method are more reasonable than those obtained using the geometric method. The thermodynamic method is general, and can be used for a wide range of environmental problem for model uncertainty quantification.
Ab initio thermodynamic model for magnesium carbonates and hydrates.
Chaka, Anne M; Felmy, Andrew R
2014-09-04
An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first-principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogues of Ca-based hydrated carbonates monohydrocalcite and ikaite, which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.
Leg bag ... the catheter from your bladder into the leg bag. Your leg bag will be attached to you all day. You ... freely with it. You can hide your leg bag under skirts, dresses, or pants. They come in ...
Thermodynamic modelling of alkali-activated slag cements
International Nuclear Information System (INIS)
Myers, Rupert J.; Lothenbach, Barbara; Bernal, Susan A.; Provis, John L.
2015-01-01
Highlights: • A thermodynamic modelling analysis of alkali-activated slag cements is presented. • Thermodynamic database describes zeolites, alkali carbonates, C–(N–)A–S–H gel. • Updated thermodynamic model for Mg–Al layered double hydroxides. • Description of phase assemblages in Na 2 SiO 3 - and Na 2 CO 3 -activated slag cements. • Phase diagrams for NaOH-activated and Na 2 SiO 3 -activated slag cements are simulated. - Abstract: This paper presents a thermodynamic modelling analysis of alkali-activated slag-based cements, which are high performance and potentially low-CO 2 binders relative to Portland cement. The thermodynamic database used here contains a calcium (alkali) aluminosilicate hydrate ideal solid solution model (CNASH-ss), alkali carbonate and zeolite phases, and an ideal solid solution model for a hydrotalcite-like Mg–Al layered double hydroxide phase. Simulated phase diagrams for NaOH- and Na 2 SiO 3 -activated slag-based cements demonstrate the high stability of zeolites and other solid phases in these materials. Thermodynamic modelling provides a good description of the chemical compositions and types of phases formed in Na 2 SiO 3 -activated slag cements over the most relevant bulk chemical composition range for these cements, and the simulated volumetric properties of the cement paste are consistent with previously measured and estimated values. Experimentally determined and simulated solid phase assemblages for Na 2 CO 3 -activated slag cements were also found to be in good agreement. These results can be used to design the chemistry of alkali-activated slag-based cements, to further promote the uptake of this technology and valorisation of metallurgical slags
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 activity...
Thermodynamic modelling of shape memory behaviour: some examples
International Nuclear Information System (INIS)
Stalmans, R.; Humbeeck, J. van; Delaey, L.
1995-01-01
This paper gives a general view of a recently developed thermodynamic model of the thermoelastic martensitic transformation. Unlike existing empirical, mathematical or thermodynamic models, this generalised thermodynamic model can be used to understand and describe quantitatively the overall thermomechanical behaviour of polycrystalline shape memory alloys. Important points of difference between this and previous thermodynamic models are that the contributions of the stored elastic energy and of the crystal defects are also included. In addition, the mathematical approach and the assumptions in this model are selected in such a way that the calculations yield close approximations of the real behaviour and that the final mathematical equations are relatively simple. Several illustrations indicate that this model, in contrast to other models, can be used to understand the shape memory behaviour of complex cases. As an example of quantitative calculations, it is shown that this modelling can be an effective tool in the ''design'' of multifunctional materials consisting of shape memory elements embedded in matrix materials. (orig.)
Exactly solvable model of phase transition between hadron and quark-gluon-matter
International Nuclear Information System (INIS)
Gorenstein, M.I.; Petrov, V.K.; Shelest, V.P.; Zinovjev, G.M.
1982-01-01
An exactly solvable model of phase transition between hadron and quark-gluon matter is proposed. The hadron phase of this model is considered as a gas of bags filled by point massless constituents. The mass and volume spectrum of the bag is found. The thermodynamical characteristics of a bag gas in the neighbourhood of a phase transition point are ascertained in analytical form
Indian Academy of Sciences (India)
Home; Journals; Journal of Chemical Sciences. Sourav Bag. Articles written in Journal of Chemical Sciences. Volume 128 Issue 3 March 2016 pp 339-347 Regular Articles. On the electrocatalytic activity of nitrogen-doped reduced graphene Oxide:Does the nature of nitrogen really control the activity towards oxygen ...
Thermodynamic modeling of the Sr-Co-Fe-O system
DEFF Research Database (Denmark)
Zhang, Wei Wei; Povoden-Karadeniz, Erwin; Chen, Ming
2016-01-01
This paper reviews and assesses phase equilibria and thermodynamic properties of phases in the Sr-Co-Fe-O system, with a focus on oxides, especially the SrCo1 - xFexO3 - δ perovskite. In our work, the SrCo1 - xFexO3 - δ perovskite was modeled with a three-sublattice model, where the three...... sublattices correspond to the A, B and oxygen sites in an ABO3 perovskite, respectively. A number of other important ternary oxide phases in Sr-Co-O and Sr-Co-Fe-O were also considered. Available thermodynamic and phase diagram data were carefully assessed. A thermodynamic description of Sr-Co-O was derived...
Thermodynamic modeling of the Sr-Co-Fe-O system
DEFF Research Database (Denmark)
Zhang, Wei Wei; Povoden-Karadeniz, Erwin; Chen, Ming
2016-01-01
This paper reviews and assesses phase equilibria and thermodynamic properties of phases in the Sr-Co-Fe-O system, with a focus on oxides, especially the SrCo1 - xFexO3 - δ perovskite. In our work, the SrCo1 - xFexO3 - δ perovskite was modeled with a three-sublattice model, where the three...... sublattices correspond to the A, B and oxygen sites in an ABO3 perovskite, respectively. A number of other important ternary oxide phases in Sr-Co-O and Sr-Co-Fe-O were also considered. Available thermodynamic and phase diagram data were carefully assessed. A thermodynamic description of Sr-Co-O was derived...... using the CALPHAD approach and was further extrapolated to that of Sr-Co-Fe-O. The thermodynamic database of Sr-Co-Fe-O established in this work allows for calculating phase diagrams, thermodynamic properties, cation distribution and defect chemistry properties, and therefore enables material...
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.
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.
Martin, Heiner; Guthoff, Rudolf; Schmitz, Klaus-Peter
2011-09-01
Polymer injection into the capsular bag after phakoemulsification is an interesting and promising approach to lens surgery. Safe clinical application of this technique will require an appropriate estimate of the effect of implantation variables on the lens power. This article details the results of finite element investigations into the effects of the injected polymer volume and capsular bag contraction on the resultant lens power and accommodation amplitude. An axisymmetric finite element model was created from literature sources. Polymer injection and the capsular contraction were simulated, and their effect on the lens power was calculated. The simulations show that overfilling during polymer injection leads to a refractive power increase of the lens. Capsular bag contraction also results in a power increase. The calculated accommodative amplitude of the lens is minimally affected by capsular bag contraction but decreases significantly with increased capsular bag stiffness as a result of fibrosis. © 2010 The Authors. Journal compilation © 2010 Acta Ophthalmol.
Modelling grain growth in the framework of Rational Extended Thermodynamics
International Nuclear Information System (INIS)
Kertsch, Lukas; Helm, Dirk
2016-01-01
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. (paper)
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.
The bag-of-frames approach: A not so sufficient model for urban soundscapes
Lagrange, Mathieu; Lafay, Grégoire; Défréville, Boris; Aucouturier, Jean-Julien
2015-11-01
The "bag-of-frames" approach (BOF), which encodes audio signals as the long-term statistical distribution of short-term spectral features, is commonly regarded as an effective and sufficient way to represent environmental sound recordings (soundscapes) since its introduction in an influential 2007 article. The present paper describes a concep-tual replication of this seminal article using several new soundscape datasets, with results strongly questioning the adequacy of the BOF approach for the task. We show that the good accuracy originally re-ported with BOF likely result from a particularly thankful dataset with low within-class variability, and that for more realistic datasets, BOF in fact does not perform significantly better than a mere one-point av-erage of the signal's features. Soundscape modeling, therefore, may not be the closed case it was once thought to be. Progress, we ar-gue, could lie in reconsidering the problem of considering individual acoustical events within each soundscape.
A food recognition system for diabetic patients based on an optimized bag-of-features model.
Anthimopoulos, Marios M; Gianola, Lauro; Scarnato, Luca; Diem, Peter; Mougiakakou, Stavroula G
2014-07-01
Computer vision-based food recognition could be used to estimate a meal's carbohydrate content for diabetic patients. This study proposes a methodology for automatic food recognition, based on the bag-of-features (BoF) model. An extensive technical investigation was conducted for the identification and optimization of the best performing components involved in the BoF architecture, as well as the estimation of the corresponding parameters. For the design and evaluation of the prototype system, a visual dataset with nearly 5000 food images was created and organized into 11 classes. The optimized system computes dense local features, using the scale-invariant feature transform on the HSV color space, builds a visual dictionary of 10000 visual words by using the hierarchical k-means clustering and finally classifies the food images with a linear support vector machine classifier. The system achieved classification accuracy of the order of 78%, thus proving the feasibility of the proposed approach in a very challenging image dataset.
Thermodynamic model of natural, medieval and nuclear waste glass durability
International Nuclear Information System (INIS)
Jantzen, C.M.; Plodinec, M.J.
1983-01-01
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 (10 6 years old). The thermodynamic hydration energy is shown to be related to the bond energetics of the glass. 69 references, 2 figures, 1 table
Kinetic modelling and thermodynamic studies on purification of ...
African Journals Online (AJOL)
Adsorbent capacities have been determined by mathematical fitting of equilibrium data using the most common isotherms: Freundlich isotherm and Langmuir isotherm. Several kinetic models have been applied to the process. Thermodynamic parameters: △So, △Ho, △Go and Ea (kJ/mol) have been determined.
THERMODYNAMIC MODEL AND VISCOSITY OF SELECTED ZIRCONIA CONTAINING SILICATE GLASSES
Directory of Open Access Journals (Sweden)
MÁRIA CHROMČÍKOVÁ
2013-03-01
Full Text Available The compositional dependence of viscosity, and viscous flow activation energy of glasses with composition xNa2O∙(15-x K2O∙yCaO∙(10-yZnO∙zZrO2∙(75-zSiO2 (x = 0, 7.5, 15; y = 0, 5, 10; z = 0, 1, 3, 5, 7 was analyzed. The studied glasses were described by the thermodynamic model of Shakhmatkin and Vedishcheva considering the glass as an equilibrium ideal solution of species with stoichiometry given by the composition of stable crystalline phases of respective glass forming system. Viscosity-composition relationships were described by the regression approach considering the viscous flow activation energy and the particular isokome temperature as multilinear function of equilibrium molar amounts of system components. The classical approach where the mole fractions of individual oxides are considered as independent variables was compared with the thermodynamic model. On the basis of statistical analysis there was proved that the thermodynamic model is able to describe the composition property relationships with higher reliability. Moreover, due its better physical justification, thermodynamic model can be even used for predictive purposes.
WATEQ3 geochemical model: thermodynamic data for several additional solids
International Nuclear Information System (INIS)
Krupka, K.M.; Jenne, E.A.
1982-09-01
Geochemical models such as WATEQ3 can be used to model the concentrations of water-soluble pollutants that may result from the disposal of nuclear waste and retorted oil shale. However, for a model to competently deal with these water-soluble pollutants, an adequate thermodynamic data base must be provided that includes elements identified as important in modeling these pollutants. To this end, several minerals and related solid phases were identified that were absent from the thermodynamic data base of WATEQ3. In this study, the thermodynamic data for the identified solids were compiled and selected from several published tabulations of thermodynamic data. For these solids, an accepted Gibbs free energy of formation, ΔG 0 /sub f,298/, was selected for each solid phase based on the recentness of the tabulated data and on considerations of internal consistency with respect to both the published tabulations and the existing data in WATEQ3. For those solids not included in these published tabulations, Gibbs free energies of formation were calculated from published solubility data (e.g., lepidocrocite), or were estimated (e.g., nontronite) using a free-energy summation method described by Mattigod and Sposito (1978). The accepted or estimated free energies were then combined with internally consistent, ancillary thermodynamic data to calculate equilibrium constants for the hydrolysis reactions of these minerals and related solid phases. Including these values in the WATEQ3 data base increased the competency of this geochemical model in applications associated with the disposal of nuclear waste and retorted oil shale. Additional minerals and related solid phases that need to be added to the solubility submodel will be identified as modeling applications continue in these two programs
Development of a Stirling System Dynamic Model with Enhanced Thermodynamics
Regan, Timothy F.; Lewandowski, Edward J.
2005-02-01
The Stirling Convertor System Dynamic Model developed at NASA Glenn Research Center is a software model developed from first principles that includes the mechanical and mounting dynamics, the thermodynamics, the linear alternator, and the controller of a free-piston Stirling power convertor, along with the end user load. As such it represents the first detailed modeling tool for fully integrated Stirling convertor-based power systems. The thermodynamics of the model were originally a form of the isothermal Stirling cycle. In some situations it may be desirable to improve the accuracy of the Stirling cycle portion of the model. An option under consideration is to enhance the SDM thermodynamics by coupling the model with Gedeon Associates' Sage simulation code. The result will be a model that gives a more accurate prediction of the performance and dynamics of the free-piston Stirling convertor. A method of integrating the Sage simulation code with the System Dynamic Model is described. Results of SDM and Sage simulation are compared to test data. Model parameter estimation and model validation are discussed.
Simulation of styrene polymerization reactors: kinetic and thermodynamic modeling
Directory of Open Access Journals (Sweden)
A. S. Almeida
2008-06-01
Full Text Available A mathematical model for the free radical polymerization of styrene is developed to predict the steady-state and dynamic behavior of a continuous process. Special emphasis is given for the kinetic and thermodynamic models, where the most sensitive parameters were estimated using data from an industrial plant. The thermodynamic model is based on a cubic equation of state and a mixing rule applied to the low-pressure vapor-liquid equilibrium of polymeric solutions, suitable for modeling the auto-refrigerated polymerization reactors, which use the vaporization rate to remove the reaction heat from the exothermic reactions. The simulation results show the high predictive capability of the proposed model when compared with plant data for conversion, average molecular weights, polydispersity, melt flow index, and thermal properties for different polymer grades.
Quark spin-flavor layered structure with condensed π/sup 0/ field in Chiral bag model
International Nuclear Information System (INIS)
Tamagaki, R.; Tatsumi, T.
1984-01-01
In order to understand predispositions of high density matter, a new phase possibly arising from the neutron matter under π/sup 0/ condensation is studied in chiral bag model, as a facet in which both quark and pion degrees of freedom are incorporated in a well-developed situation of π/sup 0/ condensation. The aspects of this phase are characterized by the periodic layered structure of the two-dimensional quark matter with a specific spin-flavor order the π/sup 0/ field existent as the Nambu-Goldstone mode between the adjacent layers. Such quark configuration is caused due to the pion-quark coupling at the layer (bag) surface which drastically lowers quark energy. Energy properties of the system are examined, and it is shown that the one-gluon-exchange contribution provides the repulsive effect to prevent the layered structure from collapsing. This model provides an example which can be solved nonperturbatively in the chiral bag model and suggests the possibility of an intermediate stage which may appear prior to the phase transition to uniform quark matter
Klein, R.; Gravier, E.; Morel, P.; Besse, N.; Bertrand, P.
2009-08-01
Describing turbulent transport in fusion plasmas is a major concern in magnetic confinement fusion. It is now widely known that kinetic and fluid descriptions can lead to significantly different properties. Although more accurate, the kinetic calculation of turbulent transport is much more demanding of computer resources than fluid simulations. An alternative approach is based on a water-bag representation of the distribution function that is not an approximation but rather a special class of initial conditions, allowing one to reduce the full kinetic Vlasov equation into a set of hydrodynamics equations while keeping its kinetic character [P. Morel, E. Gravier, N. Besse et al., Phys. Plasmas 14, 112109 (2007)]. In this paper, the water-bag concept is used in a gyrokinetic context to study finite Larmor radius effects with the possibility of using the full Larmor radius distribution instead of an averaged Larmor radius. The resulting model is used to study the ion temperature gradient (ITG) instability.
Polynyas in a dynamic-thermodynamic sea-ice model
Directory of Open Access Journals (Sweden)
E. Ö. Ólason
2010-04-01
Full Text Available The representation of polynyas in viscous-plastic dynamic-thermodynamic sea-ice models is studied in a simplified test domain, in order to give recommendations about parametrisation choices. Bjornsson et al. (2001 validated their dynamic-thermodynamic model against a polynya flux model in a similar setup and we expand on that work here, testing more sea-ice rheologies and new-ice thickness formulations. The two additional rheologies tested give nearly identical results whereas the two new-ice thickness parametrisations tested give widely different results. Based on our results we argue for using the new-ice thickness parametrisation of Hibler (1979. We also implement a new parametrisation for the parameter h^{0} from Hibler's scheme, based on ideas from a collection depth parametrisation for flux polynya models.
Thermodynamic modeling of direct injection methanol fueled engines
International Nuclear Information System (INIS)
Shen Yuan; Bedford, Joshua; Wichman, Indrek S.
2009-01-01
In-cylinder pressure is an important parameter that is used to investigate the combustion process in internal combustion (IC) engines. In this paper, a thermodynamic model of IC engine combustion is presented and examined. A heat release function and an empirical conversion efficiency factor are introduced to solve the model. The pressure traces obtained by solving the thermodynamic model are compared with measured pressure data for a fully instrumented laboratory IC spark ignition (SI) engine. Derived scaling parameters for time to peak pressure, peak pressure, and maximum rate of pressure rise (among others) are developed and compared with the numerical simulations. The models examined here may serve as pedagogic tools and, when suitably refined, as preliminary design tools.
Chemical Thermodynamics of Aqueous Atmospheric Aerosols: Modeling and Microfluidic Measurements
Nandy, L.; Dutcher, C. S.
2017-12-01
Accurate predictions of gas-liquid-solid equilibrium phase partitioning of atmospheric aerosols by thermodynamic modeling and measurements is critical for determining particle composition and internal structure at conditions relevant to the atmosphere. Organic acids that originate from biomass burning, and direct biogenic emission make up a significant fraction of the organic mass in atmospheric aerosol particles. In addition, inorganic compounds like ammonium sulfate and sea salt also exist in atmospheric aerosols, that results in a mixture of single, double or triple charged ions, and non-dissociated and partially dissociated organic acids. Statistical mechanics based on a multilayer adsorption isotherm model can be applied to these complex aqueous environments for predictions of thermodynamic properties. In this work, thermodynamic analytic predictive models are developed for multicomponent aqueous solutions (consisting of partially dissociating organic and inorganic acids, fully dissociating symmetric and asymmetric electrolytes, and neutral organic compounds) over the entire relative humidity range, that represent a significant advancement towards a fully predictive model. The model is also developed at varied temperatures for electrolytes and organic compounds the data for which are available at different temperatures. In addition to the modeling approach, water loss of multicomponent aerosol particles is measured by microfluidic experiments to parameterize and validate the model. In the experimental microfluidic measurements, atmospheric aerosol droplet chemical mimics (organic acids and secondary organic aerosol (SOA) samples) are generated in microfluidic channels and stored and imaged in passive traps until dehydration to study the influence of relative humidity and water loss on phase behavior.
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.
SIMULATION OF A MATHEMATICAL MODEL FOR THE TEMPERATURE PROFILE IN A SILO BAG FOR BEAN
Directory of Open Access Journals (Sweden)
M. R. Hauth
2015-02-01
Full Text Available The problems encountered with storage of agricultural products has warranted studies related to finding alternative methods of grain storage, thereby avoiding unnecessary losses. Stored grain deteriorates quickly at high temperatures. The moisture content of the grain influences the respiratory process; therefore, when at the recommended humidity of between 11 and 13%, this rate remains low, it prolongs maintenance of the product quality. The silo bag being airtight enables the grain mass to consume the entire internal O2 purse within it, and in that low or absent oxygen environment the grain mass saturates the CO2 atmosphere, inhibiting the multiplication of insects and fungi, thus providing a controlled environment. This study aims at simulating, using Computational Fluid Dynamics (CFD, the time it would take for the entire grain mass contained in a silo bag to reach thermal equilibrium with the environment and analyzes the feasibility of the technique employed here. The simulations were performed based on the data of the average air temperature in the region at each harvest time and the average storage temperature of the bean mass (60°C. The results obtained from the simulations reveal that after one month of silo storage the entire bag remains in thermal stabilization, and four months later when it hits the entire mass, all the beans are in thermal equilibrium. Therefore, maintaining stable temperature and humidity within the recommended silo bag preserves the grain quality well.
Kinetic and thermodynamic modelling of TBP synthesis processes
International Nuclear Information System (INIS)
Azzouz, A.; Attou, M.
1989-02-01
The present paper deals with kinetic and thermodynamic modellisation of tributylphosphate (TBP) synthesis processes. Its aim consists in a purely comparative study of two different synthesis ways i.e. direct and indirect estirification of butanol. The methodology involves two steps. The first step consists in approximating curves which describe the process evolution and their dependence on the main parameters. The results gave a kinetic model of the process rate yielding in TBP. Further, on the basis of thermodynamic data concerning the various involved compounds a theoretical model was achieved. The calculations were carried out in Basic language and an interpolation mathematical method was applied to approximate the kinetic curves. The thermodynamic calculations were achieved on the basis of GIBBS' free energy using a VAX type computer and a VT240 terminal. The calculations accuracy was reasonable and within the norms. For each process, the confrontation of both models leads to an appreciable accord. In the two processes, the thermodynamic models were similar although the kinetic equations present different reaction orders. Hence the reaction orders were determined by a mathematical method which conists in searching the minimal difference between an empiric relation and a kinetic model with fixed order. This corresponds in fact in testing the model proposed at various reaction order around the suspected value. The main idea which results from such a work is that this kind of processes is well fitting with the model without taking into account the side chain reactions. The process behaviour is like that of a single reaction having a quasi linear dependence of the rate yielding and the reaction time for both processes
DEFF Research Database (Denmark)
Sadegh, Negar; Stenby, Erling Halfdan; Thomsen, Kaj
2015-01-01
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...
Energy Technology Data Exchange (ETDEWEB)
Yoshida, M; Komeda, I; Takizaki, K
1982-01-01
Bag filters are widely used throughout the cement industry for recovering raw materials and products and for improving the environment. Their general mechanism, performance and advantages are shown in a classification table, and there are comparisons and explanations. The outer and inner sectional construction of the Shinto ultra-jet collector for pulverized coal is illustrated and there are detailed descriptions of dust cloud prevention, of measures used against possible sources of ignition, of oxygen supply and of other topics. Finally, explanations are given of matters that require careful and comprehensive study when selecting equipment.
International Nuclear Information System (INIS)
Rho, M.
1982-01-01
As an aid to discussing the structure of nucleons and nuclei conceptual framework, heuristic arguments are presented which indicate that a hadron can be considered as a bag consisting of two different phases. The chiral structure of the phase outside the bag is discussed in terms of effective field theories and it is shown to what extent experiments in nuclei can constrain the structure of such theories. Results thus obtained are then combined to set up a set of equations for the bag structure of u and d hadrons, incorporating asymptotic freedom in the phase inside of the bag confinement of quarks and gluons by boundary conditions and spontaneously broken chiral symmetry in the outside. This set of equations which represent a chirally invariant generalization of the M.I.T. bag model is then solved. (U.K.)
High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME
Otis, Richard A.; Liu, Zi-Kui
2017-05-01
One foundational component of the integrated computational materials engineering (ICME) and Materials Genome Initiative is the computational thermodynamics based on the calculation of phase diagrams (CALPHAD) method. The CALPHAD method pioneered by Kaufman has enabled the development of thermodynamic, atomic mobility, and molar volume databases of individual phases in the full space of temperature, composition, and sometimes pressure for technologically important multicomponent engineering materials, along with sophisticated computational tools for using the databases. In this article, our recent efforts will be presented in terms of developing new computational tools for high-throughput modeling and uncertainty quantification based on high-throughput, first-principles calculations and the CALPHAD method along with their potential propagations to downstream ICME modeling and simulations.
Thermodynamics of a model solid with magnetoelastic coupling
Szałowski, K.; Balcerzak, T.; Jaščur, M.
2018-01-01
In the paper a study of a model magnetoelastic solid system is presented. The system of interest is a mean-field magnet with nearest-neighbour ferromagnetic interactions and the underlying s.c. crystalline lattice with the long-range Morse interatomic potential and the anharmonic Debye model for the lattice vibrations. The influence of the external magnetic field on the thermodynamics is investigated, with special emphasis put on the consequences of the magnetoelastic coupling, introduced by the power-law distance dependence of the magnetic exchange integral. Within the fully self-consistent, Gibbs energy-based formalism such thermodynamic quantities as the entropy, the specific heat as well as the lattice and magnetic response functions are calculated and discussed. To complete the picture, the magnetocaloric effect is characterized by analysis of the isothermal entropy change and the adiabatic temperature change in the presence of the external pressure.
A thermodynamically and microscopically motivated constitutive model for piezoceramics
International Nuclear Information System (INIS)
Kamlah, M.; Wang, Z.
2003-07-01
This progress report presents a thermodynamically and microscopically motivated constitutive model for piezoceramics within the framework of a research project supported by the Deutsche Forschungsgemeinschaft. This project is aimed at developing a finite element tool for the analysis of piezoceramic components taking into account the full range of large signal electromechanical hysteresis effects exhibited by these materials. Such a tool is necessary for the stress analysis being the basis for a reliability assessment of piezoceramic devices subject to domain switching processes. In a first step, the hysteresis phenomena of piezoceramics and their microscopic origin were discussed, and the phenomena to be described were selected. Concerning the balance laws, the simplest form consisting of balance of momentum and Gauss' Law was derived by physically motivated assumptions step by step from nonlinear thermomechanics and Maxwell's Equations. Revision of the current literature revealed that a commonly accepted thermodynamic framework for phenomenological modeling has been established in the international scientific discussion. (orig.)
A thermodynamic model of contact angle hysteresis.
Makkonen, Lasse
2017-08-14
When a three-phase contact line moves along a solid surface, the contact angle no longer corresponds to the static equilibrium angle but is larger when the liquid is advancing and smaller when the liquid is receding. The difference between the advancing and receding contact angles, i.e., the contact angle hysteresis, is of paramount importance in wetting and capillarity. For example, it determines the magnitude of the external force that is required to make a drop slide on a solid surface. Until now, fundamental origin of the contact angle hysteresis has been controversial. Here, this origin is revealed and a quantitative theory is derived. The theory is corroborated by the available experimental data for a large number of solid-liquid combinations. The theory is applied in modelling the contact angle hysteresis on a textured surface, and these results are also in quantitative agreement with the experimental data.
A Systematic Identification Method for Thermodynamic Property Modelling
DEFF Research Database (Denmark)
Ana Perederic, Olivia; Cunico, Larissa; Sarup, Bent
2017-01-01
In this work, a systematic identification method for thermodynamic property modelling is proposed. The aim of the method is to improve the quality of phase equilibria prediction by group contribution based property prediction models. The method is applied to lipid systems where the Original UNIFAC...... model is used. Using the proposed method for estimating the interaction parameters using only VLE data, a better phase equilibria prediction for both VLE and SLE was obtained. The results were validated and compared with the original model performance...
Modeling the basic superconductor thermodynamical-statistical characteristics
International Nuclear Information System (INIS)
Palenskis, V.; Maknys, K.
1999-01-01
In accordance with the Landau second-order phase transition and other thermodynamical-statistical relations for superconductors, and using the energy gap as an order parameter in the electron free energy presentation, the fundamental characteristics of electrons, such as the free energy, the total energy, the energy gap, the entropy, and the heat capacity dependences on temperature were obtained. The obtained modeling results, in principle, well reflect the basic low- and high-temperature superconductor characteristics
International Nuclear Information System (INIS)
Lim, Gyeong Hui
2008-03-01
This book consists of 15 chapters, which are basic conception and meaning of statistical thermodynamics, Maxwell-Boltzmann's statistics, ensemble, thermodynamics function and fluctuation, statistical dynamics with independent particle system, ideal molecular system, chemical equilibrium and chemical reaction rate in ideal gas mixture, classical statistical thermodynamics, ideal lattice model, lattice statistics and nonideal lattice model, imperfect gas theory on liquid, theory on solution, statistical thermodynamics of interface, statistical thermodynamics of a high molecule system and quantum statistics
Thermodynamic modeling of the stacking fault energy of austenitic steels
International Nuclear Information System (INIS)
Curtze, S.; Kuokkala, V.-T.; Oikari, A.; Talonen, J.; Haenninen, H.
2011-01-01
The stacking fault energies (SFE) of 10 austenitic steels were determined in the temperature range 50 ≤ T ≤ 600 K by thermodynamic modeling of the Fe-Cr-Ni-Mn-Al-Si-Cu-C-N system using a modified Olson and Cohen modeling approach (Olson GB, Cohen M. Metall Trans 1976;7A:1897 ). The applied model accounts for each element's contribution to the Gibbs energy, the first-order excess free energies, magnetic contributions and the effect of interstitial nitrogen. Experimental SFE values from X-ray diffraction measurements were used for comparison. The effect of SFE on deformation mechanisms was also studied by electron backscatter diffraction.
Modeling and Simulation of the Second-Generation Orion Crew Module Air Bag Landing System
Timmers, Richard B.; Hardy, Robin C.; Willey, Cliff E.; Welch, Joseph V.
2009-01-01
Air bags were evaluated as the landing attenuation system for earth landing of the Orion Crew Module (CM). Analysis conducted to date shows that airbags are capable of providing a graceful landing of the CM in nominal and off-nominal conditions such as parachute failure, high horizontal winds, and unfavorable vehicle/ground angle combinations, while meeting crew and vehicle safety requirements. The analyses and associated testing presented here surround a second generation of the airbag design developed by ILC Dover, building off of relevant first-generation design, analysis, and testing efforts. In order to fully evaluate the second generation air bag design and correlate the dynamic simulations, a series of drop tests were carried out at NASA Langley s Landing and Impact Research (LandIR) facility in Hampton, Virginia. The tests consisted of a full-scale set of air bags attached to a full-scale test article representing the Orion Crew Module. The techniques used to collect experimental data, develop the simulations, and make comparisons to experimental data are discussed.
Thermodynamic modelling of fast dopant diffusion in Si
Saltas, V.; Chroneos, A.; Vallianatos, F.
2018-04-01
In the present study, nickel and copper fast diffusion in silicon is investigated in the framework of the cBΩ thermodynamic model, which connects point defect parameters with the bulk elastic and expansion properties. All the calculated point defect thermodynamic properties (activation Gibbs free energy, activation enthalpy, activation entropy, and activation volume) exhibit temperature dependence due to the non-linear anharmonic behavior of the isothermal bulk modulus of Si. Calculated activation enthalpies (0.15-0.16 eV for Ni and 0.17-0.19 eV for Cu) are in agreement with the reported experimental results. Small values of calculated activation volumes for both dopants (˜4% of the mean atomic volume) are consistent with the interstitial diffusion of Ni and Cu in Si.
Thermodynamically consistent mesoscopic model of the ferro/paramagnetic transition
Czech Academy of Sciences Publication Activity Database
Benešová, Barbora; Kružík, Martin; Roubíček, Tomáš
2013-01-01
Roč. 64, Č. 1 (2013), s. 1-28 ISSN 0044-2275 R&D Projects: GA AV ČR IAA100750802; GA ČR GA106/09/1573; GA ČR GAP201/10/0357 Grant - others:GA ČR(CZ) GA106/08/1397; GA MŠk(CZ) LC06052 Program:GA; LC Institutional support: RVO:67985556 Keywords : ferro-para-magnetism * evolution * thermodynamics Subject RIV: BA - General Mathematics; BA - General Mathematics (UT-L) Impact factor: 1.214, year: 2013 http://library.utia.cas.cz/separaty/2012/MTR/kruzik-thermodynamically consistent mesoscopic model of the ferro-paramagnetic transition.pdf
Integrated stoichiometric, thermodynamic and kinetic modelling of steady state metabolism.
Fleming, R M T; Thiele, I; Provan, G; Nasheuer, H P
2010-06-07
The quantitative analysis of biochemical reactions and metabolites is at frontier of biological sciences. The recent availability of high-throughput technology data sets in biology has paved the way for new modelling approaches at various levels of complexity including the metabolome of a cell or an organism. Understanding the metabolism of a single cell and multi-cell organism will provide the knowledge for the rational design of growth conditions to produce commercially valuable reagents in biotechnology. Here, we demonstrate how equations representing steady state mass conservation, energy conservation, the second law of thermodynamics, and reversible enzyme kinetics can be formulated as a single system of linear equalities and inequalities, in addition to linear equalities on exponential variables. Even though the feasible set is non-convex, the reformulation is exact and amenable to large-scale numerical analysis, a prerequisite for computationally feasible genome scale modelling. Integrating flux, concentration and kinetic variables in a unified constraint-based formulation is aimed at increasing the quantitative predictive capacity of flux balance analysis. Incorporation of experimental and theoretical bounds on thermodynamic and kinetic variables ensures that the predicted steady state fluxes are both thermodynamically and biochemically feasible. The resulting in silico predictions are tested against fluxomic data for central metabolism in Escherichia coli and compare favourably with in silico prediction by flux balance analysis. Copyright (c) 2010 Elsevier Ltd. All rights reserved.
Thermodynamic Modeling of Gas Transport in Glassy Polymeric Membranes.
Minelli, Matteo; Sarti, Giulio Cesare
2017-08-19
Solubility and permeability of gases in glassy polymers have been considered with the aim of illustrating the applicability of thermodynamically-based models for their description and prediction. The solubility isotherms are described by using the nonequilibrium lattice fluid (NELF) (model, already known to be appropriate for nonequilibrium glassy polymers, while the permeability isotherms are described through a general transport model in which diffusivity is the product of a purely kinetic factor, the mobility coefficient, and a thermodynamic factor. The latter is calculated from the NELF model and mobility is considered concentration-dependent through an exponential relationship containing two parameters only. The models are tested explicitly considering solubility and permeability data of various penetrants in three glassy polymers, PSf, PPh and 6FDA-6FpDA, selected as the reference for different behaviors. It is shown that the models are able to calculate the different behaviors observed, and in particular the permeability dependence on upstream pressure, both when it is decreasing as well as when it is increasing, with no need to invoke the onset of additional plasticization phenomena. The correlations found between polymer and penetrant properties with the two parameters of the mobility coefficient also lead to the predictive ability of the transport model.
A Zeroth Law Compatible Model to Kerr Black Hole Thermodynamics
Directory of Open Access Journals (Sweden)
Viktor G. Czinner
2017-02-01
Full Text Available We consider the thermodynamic and stability problem of Kerr black holes arising from the nonextensive/nonadditive nature of the Bekenstein–Hawking entropy formula. Nonadditive thermodynamics is often criticized by asserting that the zeroth law cannot be compatible with nonadditive composition rules, so in this work we follow the so-called formal logarithm method to derive an additive entropy function for Kerr black holes also satisfying the zeroth law’s requirement. Starting from the most general, equilibrium compatible, nonadditive entropy composition rule of Abe, we consider the simplest non-parametric approach that is generated by the explicit nonadditive form of the Bekenstein–Hawking formula. This analysis extends our previous results on the Schwarzschild case, and shows that the zeroth law-compatible temperature function in the model is independent of the mass–energy parameter of the black hole. By applying the Poincaré turning point method, we also study the thermodynamic stability problem in the system.
Nonequilibrium thermodynamic models and applications to hydrogen plasma
International Nuclear Information System (INIS)
Cho, K.Y.
1988-01-01
A generalized multithermal equilibrium (GMTE) thermodynamic model is developed and presented with applications to hydrogen. A new chemical equilibrium equation for GMTE is obtained without the ensemble temperature concept, used by a previous MTE model. The effects of the GMTE model on the derivation and calculation of the thermodynamic, transport, and radiative properties are presented and significant differences from local thermal equilibrium (LTE) and two temperature model are discussed. When the electron translational temperature (T e ) is higher than the translational temperature of the heavy particles, the effects of hydrogen molecular species to the properties are significant at high T e compared with LTE results. The density variations of minor species are orders of magnitude with kinetic nonequilibrium at a constant electron temperature. A collisional-radiative model is also developed with the GMTE chemical equilibrium equation to study the effects of radiative transfer and the ambipolar diffusion on the population distribution of the excited atoms. The nonlocal radiative transfer effect is parameterized by an absorption factor, which is defined as a ratio of the absorbed intensity to the spontaneous emission coefficient
Thermodynamical aspects of modeling the mechanical response of granular materials
International Nuclear Information System (INIS)
Elata, D.
1995-01-01
In many applications in rock physics, the material is treated as a continuum. By supplementing the related conservation laws with constitutive equations such as stress-strain relations, a well-posed problem can be formulated and solved. The stress-strain relations may be based on a combination of experimental data and a phenomenological or micromechanical model. If the model is physically sound and its parameters have a physical meaning, it can serve to predict the stress response of the material to unmeasured deformations, predict the stress response of other materials, and perhaps predict other categories of the mechanical response such as failure, permeability, and conductivity. However, it is essential that the model be consistent with all conservation laws and consistent with the second law of thermodynamics. Specifically, some models of the mechanical response of granular materials proposed in literature, are based on intergranular contact force-displacement laws that violate the second law of thermodynamics by permitting energy generation at no cost. This diminishes the usefulness of these models as it invalidates their predictive capabilities. [This work was performed under the auspices of the U.S. DOE by Lawrence Livermore National Laboratory under Contract No. W-7405-ENG-48.
A thermodynamic model for growth mechanisms of multiwall carbon nanotubes.
Energy Technology Data Exchange (ETDEWEB)
Kaatz, Forrest H.; Overmyer, Donald L.; Siegal, Michael P.
2006-02-01
Multiwall carbon nanotubes are grown via thermal chemical vapor deposition between temperatures of 630 and 830 C using acetylene in nitrogen as the carbon source. This process is modeled using classical thermodynamics to explain the total carbon deposition as a function of time and temperature. An activation energy of 1.60 eV is inferred for nanotube growth after considering the carbon solubility term. Scanning electron microscopy shows growth with diameters increasing linearly with time. Transmission electron microscopy and Raman spectroscopy show multiwall nanotubes surrounded by a glassy-carbon sheath, which grows with increasing wall thickness as growth temperatures and times rise.
Thermodynamic model for growth mechanisms of multiwall carbon nanotubes
Kaatz, F. H.; Siegal, M. P.; Overmyer, D. L.; Provencio, P. P.; Tallant, D. R.
2006-12-01
Multiwall carbon nanotubes are grown via thermal chemical vapor deposition between temperatures of 630 and 830°C using acetylene in nitrogen as the carbon source. This process is modeled using classical thermodynamics to explain the total carbon deposition as a function of time and temperature. An activation energy of 1.60eV is inferred for nanotube growth after considering the carbon solubility term. Scanning electron microscopy shows growth with diameters increasing linearly with time. Transmission electron microscopy and Raman spectroscopy show multiwall nanotubes surrounded by a glassy-carbon sheath, which grows with increasing wall thickness as growth temperatures and times rise.
Laparoscopic specimen retrieval bags.
Smorgick, Noam
2014-10-01
Specimen retrieval bags have long been used in laparoscopic gynecologic surgery for contained removal of adnexal cysts and masses. More recently, the concerns regarding spread of malignant cells during mechanical morcellation of myoma have led to an additional use of specimen retrieval bags for contained "in-bag" morcellation. This review will discuss the indications for use retrieval bags in gynecologic endoscopy, and describe the different specimen bags available to date.
Thermodynamic model and parametric analysis of a tubular SOFC module
Campanari, Stefano
Solid oxide fuel cells (SOFCs) have been considered in the last years as one of the most promising technologies for very high-efficiency electric energy generation from natural gas, both with simple fuel cell plants and with integrated gas turbine-fuel cell systems. Among the SOFC technologies, tubular SOFC stacks with internal reforming have emerged as one of the most mature technology, with a serious potential for a future commercialization. In this paper, a thermodynamic model of a tubular SOFC stack, with natural gas feeding, internal reforming of hydrocarbons and internal air preheating is proposed. In the first section of the paper, the model is discussed in detail, analyzing its calculating equations and tracing its logical steps; the model is then calibrated on the available data for a recently demonstrated tubular SOFC prototype plant. In the second section of the paper, it is carried out a detailed parametric analysis of the stack working conditions, as a function of the main operating parameters. The discussion of the results of the thermodynamic and parametric analysis yields interesting considerations about partial load SOFC operation and load regulation, and about system design and integration with gas turbine cycles.
One-dimensional thermodynamical model for poling of ferroelectric ceramics
International Nuclear Information System (INIS)
Bassiouny, E.
1990-11-01
In this work, we use a model developed to deduce a one-dimensional model for the description of the poling of ferroelectric ceramics. This is built within the scheme of the thermodynamical theory of internal variables. The model produces both plastic and electric hysteresis effects in the form of ''plasticity'', i.e., rate-independent evolution equations for the plastic strain, and the residual electric polarization and both mechanical and electric hardenings. The influence of stresses on ferroelectric hysteresis loops through piezoelectricity and electrostriction is a natural outcome of this model. Some simple experimental methods for the determination of the material coefficients of the considered ceramics are suggested. (author). 21 refs, 3 figs
Thermodynamic Modeling of Natural Gas Systems Containing Water
DEFF Research Database (Denmark)
Karakatsani, Eirini K.; Kontogeorgis, Georgios M.
2013-01-01
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...... 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...... 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...
A thermodynamic counterpart of the Axelrod model of social influence: The one-dimensional case
Gandica, Y.; Medina, E.; Bonalde, I.
2013-12-01
We propose a thermodynamic version of the Axelrod model of social influence. In one-dimensional (1D) lattices, the thermodynamic model becomes a coupled Potts model with a bonding interaction that increases with the site matching traits. We analytically calculate thermodynamic and critical properties for a 1D 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. The 1D 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 and the state-dependent bonding interaction. We suggest a unifying proposal to compare exponents across different discrete 1D models. The comparison with our Hamiltonian description reveals that in the thermodynamic limit the original out-of-equilibrium 1D Axelrod model with noise behaves like an ordinary thermodynamic 1D interacting particle system.
Thermodynamic study on some alkanediol solutions: Measurement and modeling
International Nuclear Information System (INIS)
Moosavi, Mehrdad; Motahari, Ahmad; Omrani, Abdollah; Rostami, Abbas Ali
2013-01-01
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 m E , partial molar volume V ¯ m,i , partial molar volume at infinite dilution V ¯ i ∞ , apparent molar volume V φi , coefficient of thermal expansion α p , excess coefficient of thermal expansion α p E , excess viscosity η E , excess Gibbs energy of activation ΔG *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
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.
Chiral pion dynamics for spherical nucleon bags
International Nuclear Information System (INIS)
Vento, V.; Rho, M.; Nyman, E.M.; Jun, J.H.; Brown, G.E.; CEA Centre d'Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette
1980-01-01
A chirally symmetric quark-bag model for the nucleon is obtained by introducing an explicit, classical, pion field exterior to the bag. The coupling at the bag surface is determined by the requirement of a conserved axial-vector current. The pion field satisfies equations of motion corresponding to the non-linear sigma-model. We study on this paper the simplified case where the bag and the pion field are spherically symmetric. Corrections due to gluon exchange between the quarks are ignored along with other interactions which split the N- and Δ-masses. The equations of motion for the pion field are solved and we find a substantial pion pressure at the bag surface, along with an attractive contribution to the nucleon self-energy. The total energy of the system, bag plus meson cloud, turns out to be approximately Msub(n)c 2 for a wide range of bag radii, from 1.5 fm down to about 0.5 fm. Introduction of a form factor for the pion would extend the range of possible radii to even smaller values. We propose that the bag with the smallest allowed radius be identified with the 'little bag' discussed before. One surprising result of the paper is that as long as one restricts to spherically symmetric bags, restoring chiral symmetry to the bag model makes the axial-vector current coupling constant gsub(A) to be always too large compared with the experimental value for any bag radius, suggesting a deviation from spherical symmetry for the intrinsic bag wave functions of the 'ground-state' hadrons. (orig.)
On the thermodynamic properties of the generalized Gaussian core model
Directory of Open Access Journals (Sweden)
B.M.Mladek
2005-01-01
Full Text Available We present results of a systematic investigation of the properties of the generalized Gaussian core model of index n. The potential of this system interpolates via the index n between the potential of the Gaussian core model and the penetrable sphere system, thereby varying the steepness of the repulsion. We have used both conventional and self-consistent liquid state theories to calculate the structural and thermodynamic properties of the system; reference data are provided by computer simulations. The results indicate that the concept of self-consistency becomes indispensable to guarantee excellent agreement with simulation data; in particular, structural consistency (in our approach taken into account via the zero separation theorem is obviously a very important requirement. Simulation results for the dimensionless equation of state, β P / ρ, indicate that for an index-value of 4, a clustering transition, possibly into a structurally ordered phase might set in as the system is compressed.
Structure and thermodynamics of core-softened models for alcohols
International Nuclear Information System (INIS)
Munaò, Gianmarco; Urbic, Tomaz
2015-01-01
The phase behavior and the fluid structure of coarse-grain models for alcohols are studied by means of reference interaction site model (RISM) theory and Monte Carlo simulations. Specifically, we model ethanol and 1-propanol as linear rigid chains constituted by three (trimers) and four (tetramers) partially fused spheres, respectively. Thermodynamic properties of these models are examined in the RISM context, by employing closed formulæ for the calculation of free energy and pressure. Gas-liquid coexistence curves for trimers and tetramers are reported and compared with already existing data for a dimer model of methanol. Critical temperatures slightly increase with the number of CH 2 groups in the chain, while critical pressures and densities decrease. Such a behavior qualitatively reproduces the trend observed in experiments on methanol, ethanol, and 1-propanol and suggests that our coarse-grain models, despite their simplicity, can reproduce the essential features of the phase behavior of such alcohols. The fluid structure of these models is investigated by computing radial distribution function g ij (r) and static structure factor S ij (k); the latter shows the presence of a low−k peak at intermediate-high packing fractions and low temperatures, suggesting the presence of aggregates for both trimers and tetramers
Swelling and infusion of tea in tea bags.
Yadav, Geeta U; Joshi, Bhushan S; Patwardhan, Ashwin W; Singh, Gurmeet
2017-07-01
The present study deals with swelling and infusion kinetics of tea granules in tea bags. The swelling and infusion kinetics of tea bags differing in tea loading and tea bag shapes were compared with loose tea. Increment in temperature and dipping frequency of tea bag in hot water increased the infusion kinetics of tea bags. Reduction in particle size enhanced the swelling and infusion kinetics of tea in a tea bag. The effects of tea particle size, tea bag dipping rate, loading of tea granules in tea bag and tea bag shapes on infusion kinetics were investigated. Increase in tea loading in tea bags resulted in reduced infusion kinetics. Double chambered tea bag showed the highest swelling (30%) and infusion kinetics (8.30% Gallic acid equivalence) while single chambered tea bags showed the lowest kinetics, amongst the various bags studied. The swelling and infusion kinetics of loose tea was always faster and higher than that of tea bags. It was found that overall effect of percentage filling of tea granules and height of tea bed in a tea bag affects tea infusion kinetics the most. Weibull model was found to be in good agreement with the swelling data.
Multiquark colour-hyperfine spectra in the bag model: a survey using the P-matrix formalism
International Nuclear Information System (INIS)
Bickerstaff, R.P.
1982-12-01
The masses of S-wave q 2 (anti q) 2 , q 4 (anti q) and q 6 multiquark states have been calculated in the M.I.T. bag model after taking proper account of flavour symmetry violations in the single-gluon-exchange magnetic contribution. Mixing induced by the flavour dependence of the colour-magnetic interaction strengths raises some degeneracies and inverts a few levels but does not otherwise greatly affect the masses. However, the mixing does in a few cases result in very substantial changes in the eigenfunctions. These effects are surveyed and the masses and dissociation couplings for the most important states are examined using the P-matrix formalism
The renormalised π NN coupling constant and the P-wave phase shifts in the cloudy bag model
International Nuclear Information System (INIS)
Pearce, B.C.; Afnan, I.R.
1986-02-01
Most applications of the cloudy bag model to π N scattering involve unitarising the bare diagrams arising from the Lagrangian by iterating in a Lippmann-Schwinger equation. However analyses of the renormalisation of the coupling constant proceed by iterating the Lagrangian to a given order in the bare coupling constant. These two different approaches means there is an inconsistency between the calculation of phase shifts and the calculation of renormalisation. A remedy to this problem is presented that has the added advantage of improving the fit to the phase shifts in the P 11 channel. This is achieved by using physical values of the coupling constant in the crossed diagram which reduces the repulsion rather than adds attraction. This approach can be justified by examining equations for the π π N system that incorporate three-body unitarity
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...... 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....
Thermodynamics of bread baking: A two-state model
Zürcher, Ulrich
2014-03-01
Bread baking can be viewed as a complex physico-chemical process. It is governed by transport of heat and is accompanied by changes such as gelation of starch, the expansion of air cells within dough, and others. We focus on the thermodynamics of baking and investigate the heat flow through dough and find that the evaporation of excess water in dough is the rate-limiting step. We consider a simplified one-dimensional model of bread, treating the excess water content as a two-state variable that is zero for baked bread and a fixed constant for unbaked dough. We arrive at a system of coupled, nonlinear ordinary differential equations, which are solved using a standard Runge-Kutta integration method. The calculated baking times are consistent with common baking experience.
International Nuclear Information System (INIS)
Garcia-Moliner, F.
1975-01-01
Basic thermodynamics of a system consisting of two bulk phases with an interface. Solid surfaces: general. Discussion of experimental data on surface tension and related concepts. Adsorption thermodynamics in the Gibbsian scheme. Adsorption on inert solid adsorbents. Systems with electrical charges: chemistry and thermodynamics of imperfect crystals. Thermodynamics of charged surfaces. Simple models of charge transfer chemisorption. Adsorption heat and related concepts. Surface phase transitions
Thermodynamic modelling and in-situ neutron diffraction investigation of the (Ce + Mg + Zn) system
International Nuclear Information System (INIS)
Zhu, Zhijun; Gharghouri, Michael A.; Medraj, Mamoun; Lee, Soo Yeol; Pelton, Arthur D.
2016-01-01
Highlights: • All phase diagram and thermodynamic data critically assessed for the (Ce + Mg + Zn) system. • All phases described by optimized thermodynamic models. • In-situ neutron diffraction performed to identify phases and transition temperatures. • Assessments of other (RE + Mg + Zn) systems have been carried out simultaneously. • The final product is a thermodynamic database for multicomponent (Mg + RE + Zn) systems. - Abstract: All available phase diagram data for the (Ce + Mg + Zn) system were critically assessed. In-situ neutron diffraction (ND) experiments were performed on selected samples to identify phases and transition temperatures. A critical thermodynamic evaluation and optimization of the (Ce + Mg + Zn) system were carried out and model parameters for the thermodynamic properties of all phases were obtained. The phase transformation behaviour of selected samples was well resolved from the ND experiments and experimental data were used to refine the thermodynamic model parameters.
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.
Temperature Effect on Micelle Formation: Molecular Thermodynamic Model Revisited.
Khoshnood, Atefeh; Lukanov, Boris; Firoozabadi, Abbas
2016-03-08
Temperature affects the aggregation of macromolecules such as surfactants, polymers, and proteins in aqueous solutions. The effect on the critical micelle concentration (CMC) is often nonmonotonic. In this work, the effect of temperature on the micellization of ionic and nonionic surfactants in aqueous solutions is studied using a molecular thermodynamic model. Previous studies based on this technique have predicted monotonic behavior for ionic surfactants. Our investigation shows that the choice of tail transfer energy to describe the hydrophobic effect between the surfactant tails and the polar solvent molecules plays a key role in the predicted CMC. We modify the tail transfer energy by taking into account the effect of the surfactant head on the neighboring methylene group. The modification improves the description of the CMC and the predicted micellar size for aqueous solutions of sodium n-alkyl sulfate, dodecyl trimethylammonium bromide (DTAB), and n-alkyl polyoxyethylene. The new tail transfer energy describes the nonmonotonic behavior of CMC versus temperature. In the DTAB-water system, we redefine the head size by including the methylene group, next to the nitrogen, in the head. The change in the head size along with our modified tail transfer energy improves the CMC and aggregation size prediction significantly. Tail transfer is a dominant energy contribution in micellar and microemulsion systems. It also promotes the adsorption of surfactants at fluid-fluid interfaces and affects the formation of adsorbed layer at fluid-solid interfaces. Our proposed modifications have direct applications in the thermodynamic modeling of the effect of temperature on molecular aggregation, both in the bulk and at the interfaces.
Effects of quantum entropy on bag constant
International Nuclear Information System (INIS)
Miller, D.E.; Tawfik, A.
2012-01-01
The effects of quantum entropy on the bag constant are studied at low temperatures and for small chemical potentials. The inclusion of the quantum entropy of the quarks in the equation of state provides the hadronic bag with an additional heat which causes a decrease in the effective latent heat inside the bag. We have considered two types of baryonic bags, Δ and Ω - . In both cases we have found that the bag constant without the quantum entropy almost does not change with temperature and quark chemical potential. The contribution from the quantum entropy to the equation of state clearly decreases the value of the bag constant. Furthermore, we construct states densities for quarks using the 'Thomas Fermi model' and take into consideration a thermal potential for the interaction. (author)
Bags under eyes Overview Bags under eyes — mild swelling or puffiness under the eyes — are common as you age. With aging, the tissues around your ... space below your eyes, adding to the swelling. Bags under eyes are usually a cosmetic concern and ...
A parametric model for the global thermodynamic behavior of fluids in the critical region
International Nuclear Information System (INIS)
Luettmer-Strathmann, J.; Tang, S.; Sengers, J.V.
1992-01-01
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
Thermodynamic modeling of the Pt-Zr system
International Nuclear Information System (INIS)
Gao Yongliang; Guo Cuiping; Li Changrong; Du Zhenmin
2010-01-01
By means of the CALPHAD (CALculation of PHAse Diagram) technique, the Pt-Zr system was critically assessed. The solution phases (liquid, bcc, fcc and hcp) are described with the substitutional model. The intermetallic compounds Pt 4 Zr, Pt 4 Zr 3 , αPtZr and Pt 3 Zr 5 are treated as the formula (Pt,Zr) m (Pt,Zr) n by a two-sublattice model with the elements Pt and Zr on the first and the second sublattices, respectively. A two-sublattice model (Pt,Zr) 0.5 (Pt,Zr) 0.5 is applied to describe the compound βPtZr with CsCl-type structure (B2) in order to cope with the order-disorder transition between bcc solution (A2) and βPtZr (B2). Another two-sublattice model (Pt,Zr) 0.75 (Pt,Zr) 0.25 with Ni 3 Ti-type structure (D0 24 ) is applied to describe the compound Pt 3 Zr in order to cope with the order-disorder transition between hexagonal close-packed (A3) and Pt 3 Zr (D0 24 ). The compound Pt 10 Zr 7 is treated as a stoichiometric compound. A set of self-consistent thermodynamic parameters of the Pt-Zr system was obtained. (orig.)
Modeling and experimental verification of the thermodynamic properties of hydrogen storage materials
Ledovskikh, A.V.; Danilov, D.L.; Vliex, M.F.H.; Notten, P.H.L.
2016-01-01
A new mathematical model has been developed describing the thermodynamics of the hydrogen absorption and desorption process in Metal Hydrides via the gas phase. This model is based on first principles chemical and statistical thermodynamics and takes into account structural changes occurring inside
Statistical thermodynamics and mean-field theory for the alloy under irradiation model
International Nuclear Information System (INIS)
Kamyshendo, V.
1993-01-01
A generalization of statistical thermodynamics to the open systems case, is discussed, using as an example the alloy-under-irradiation model. The statistical properties of stationary states are described with the use of generalized thermodynamic potentials and 'quasi-interactions' determined from the master equation for micro-configuration probabilities. Methods for resolving this equation are illustrated by the mean-field type calculations of correlators, thermodynamic potentials and phase diagrams for disordered alloys
Thermodynamic modeling of iodine and selenium retention in solutions with high salinity
International Nuclear Information System (INIS)
Hagemann, Sven; Moog, Helge C.; Herbert, Horst-Juergen; Erich, Agathe
2012-04-01
The report on iodine and selenium retention in saline solutions includes the following chapters: (1) Introduction and scope of the work. (2) Actual status of knowledge. (3) Experimental and numerical models. (4) Thermodynamic properties of selenite and hydrogen selenite in solutions of oceanic salts. (5) Thermodynamic properties of selenate in solutions of oceanic salts. (6) Thermodynamic properties of iodide in solutions of oceanic salts. (7) Experimental studies on the retention of iodine and selenium in selected sorbents. (8) Summary and conclusions.
Bosonization relations as bag boundary conditions
International Nuclear Information System (INIS)
Nadkarni, S.; Nielsen, H.B.; Zahed, I.
1984-10-01
The more sophisticated bag models of hadrons become, the less precisely they seem to determine the bag radius. Idealizing this situation leads to the concept of exact bag models - ''Cheshire Cat'' models, CCM'S - where the physics is completely insensitive to changes in the bag radius. CCM's are constructed explitly in 1+1-dimensions, where exact bosonization relations are known. In the formalism of bag models, these relations appear as boundary conditions which ensure that the shifting of the bag wall has no physical effect. Other notable features of 1+1-dimensional CCM's are: (i) Fermion number, though classically confined, can escape the bag via a vector current anomaly at the surface. (ii) Essentially the same boundary action works for a variety of models and its symmetries determine those of the external boson fields. Remarkably enough, this 1+1-dimensional boundary action has precisely the same form as the one used in 3+1-dimensional chiral bag models, lending support to the belief that the latter are indeed approximateCCM's. These 1+1-dimensional results are expected to provide useful guidelines in the attempt to, at least approximately, besonize 3+1-dimensional QCD. (orig.)
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.
Critical, statistical, and thermodynamical properties of lattice models
International Nuclear Information System (INIS)
Varma, Vipin Kerala
2013-10-01
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.
Global parameter estimation for thermodynamic models of transcriptional regulation.
Suleimenov, Yerzhan; Ay, Ahmet; Samee, Md Abul Hassan; Dresch, Jacqueline M; Sinha, Saurabh; Arnosti, David N
2013-07-15
Deciphering the mechanisms involved in gene regulation holds the key to understanding the control of central biological processes, including human disease, population variation, and the evolution of morphological innovations. New experimental techniques including whole genome sequencing and transcriptome analysis have enabled comprehensive modeling approaches to study gene regulation. In many cases, it is useful to be able to assign biological significance to the inferred model parameters, but such interpretation should take into account features that affect these parameters, including model construction and sensitivity, the type of fitness calculation, and the effectiveness of parameter estimation. This last point is often neglected, as estimation methods are often selected for historical reasons or for computational ease. Here, we compare the performance of two parameter estimation techniques broadly representative of local and global approaches, namely, a quasi-Newton/Nelder-Mead simplex (QN/NMS) method and a covariance matrix adaptation-evolutionary strategy (CMA-ES) method. The estimation methods were applied to a set of thermodynamic models of gene transcription applied to regulatory elements active in the Drosophila embryo. Measuring overall fit, the global CMA-ES method performed significantly better than the local QN/NMS method on high quality data sets, but this difference was negligible on lower quality data sets with increased noise or on data sets simplified by stringent thresholding. Our results suggest that the choice of parameter estimation technique for evaluation of gene expression models depends both on quality of data, the nature of the models [again, remains to be established] and the aims of the modeling effort. Copyright © 2013 Elsevier Inc. All rights reserved.
Bayesian Regression of Thermodynamic Models of Redox Active Materials
Energy Technology Data Exchange (ETDEWEB)
Johnston, Katherine [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
2017-09-01
Finding a suitable functional redox material is a critical challenge to achieving scalable, economically viable technologies for storing concentrated solar energy in the form of a defected oxide. Demonstrating e ectiveness for thermal storage or solar fuel is largely accomplished by using a thermodynamic model derived from experimental data. The purpose of this project is to test the accuracy of our regression model on representative data sets. Determining the accuracy of the model includes parameter tting the model to the data, comparing the model using di erent numbers of param- eters, and analyzing the entropy and enthalpy calculated from the model. Three data sets were considered in this project: two demonstrating materials for solar fuels by wa- ter splitting and the other of a material for thermal storage. Using Bayesian Inference and Markov Chain Monte Carlo (MCMC), parameter estimation was preformed on the three data sets. Good results were achieved, except some there was some deviations on the edges of the data input ranges. The evidence values were then calculated in a variety of ways and used to compare models with di erent number of parameters. It was believed that at least one of the parameters was unnecessary and comparing evidence values demonstrated that the parameter was need on one data set and not signi cantly helpful on another. The entropy was calculated by taking the derivative in one variable and integrating over another. and its uncertainty was also calculated by evaluating the entropy over multiple MCMC samples. Afterwards, all the parts were written up as a tutorial for the Uncertainty Quanti cation Toolkit (UQTk).
Makahinda, T.
2018-02-01
The purpose of this research is to find out the effect of learning model based on technology and assessment technique toward thermodynamic achievement by controlling students intelligence. This research is an experimental research. The sample is taken through cluster random sampling with the total respondent of 80 students. The result of the research shows that the result of learning of thermodynamics of students who taught the learning model of environmental utilization is higher than the learning result of student thermodynamics taught by simulation animation, after controlling student intelligence. There is influence of student interaction, and the subject between models of technology-based learning with assessment technique to student learning result of Thermodynamics, after controlling student intelligence. Based on the finding in the lecture then should be used a thermodynamic model of the learning environment with the use of project assessment technique.
A new thermodynamic model for shaftwork targeting on total sites
Energy Technology Data Exchange (ETDEWEB)
Sorin, M.; Hammache, A. [CANMET Energy Technology Centre-Varennes, Quebec (Canada)
2005-05-01
The purpose of the paper is to introduce a targeting model based on a new thermodynamic insight on cogeneration in general and Rankine cycle in particular. The insight permits to express the ideal shaftwork of a cogeneration unit through the outlet heat load and the difference in Carnot factors between the heat source and heat sink for the given inlet temperature of the heat source. The deviation from the ideal shaftwork to the real one is assessed by using the traditionally turbine isentropic efficiency. Finally the new model allows targeting fuel consumption, cooling requirement and shaftwork production with high accuracy and visualizing then directly as special segments on the T-H diagram. A modified Site Utility Grand Composite Curve (SUGCC) diagram is proposed and compared to the original SUGCC. The shape of the right hand side of the diagram above site pinch is the same, however, below site pinch it is shifted to the left by an amount equal to shaftwork production below site pinch. Above site pinch VHP consumption is also corrected to account for shaftwork production above site pinch that is represented by segments rather than areas on the left hand side of the T-H diagram. (author)
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.
Nuclear matter as an MIT bag crystal
International Nuclear Information System (INIS)
Zhang, Q.; Derreth, C.; Schaefer, A.; Greiner, W.
1986-01-01
An MIT bag crystal model of nuclear matter is formulated. The energy bands of the quarks are calculated as a function of the overlap between adjacent bags. A clear indication of substantial overlap is found. Accordingly, infinite nuclear matter is more similar to a quark gas than to a nucleonic structure. (author)
Experimental study and thermodynamic modelling of the B-Fe-Mn ternary system
Czech Academy of Sciences Publication Activity Database
Repovský, P.; Homolová, V.; Čiripová, L.; Kroupa, Aleš; Zemanová, Adéla
2016-01-01
Roč. 55, DEC (2016), s. 252-259 ISSN 0364-5916 R&D Projects: GA ČR GA14-15576S Institutional support: RVO:68081723 Keywords : thermodynamic modelling * phase diagram * borides Subject RIV: BJ - Thermodynamic s Impact factor: 1.600, year: 2016
A new self-consistent model for thermodynamics of binary solutions
Czech Academy of Sciences Publication Activity Database
Svoboda, Jiří; Shan, Y. V.; Fischer, F. D.
2015-01-01
Roč. 108, NOV (2015), s. 27-30 ISSN 1359-6462 R&D Projects: GA ČR(CZ) GA14-24252S Institutional support: RVO:68081723 Keywords : Thermodynamics * Analytical methods * CALPHAD * Phase diagram * Self-consistent model Subject RIV: BJ - Thermodynamics Impact factor: 3.305, year: 2015
Sadacharan, Radha; Grossman, Xena; Matlak, Stephanie; Merewood, Anne
2014-02-01
Distribution of industry-sponsored formula sample packs to new mothers undermines breastfeeding. Using data from the Infant Feeding Practices Study II (IFPS II), we aimed to determine whether receipt of 4 different types of bags was associated with exclusive breastfeeding during the first 6 months of life. We extracted data from IFPS II questionnaires. Type of discharge bag received was categorized as "formula bag," "coupon bag," "breastfeeding supplies bag," or "no bag". We examined exclusive breastfeeding status at 10 weeks (post hoc) and at 6 months using univariate descriptive analyses and multivariate logistic regression models, controlling for sociodemographic and attitudinal variables. Overall, 1868 (81.4%) of women received formula bags, 96 (4.2%) received coupon bags, 46 (2.0%) received breastfeeding supplies bags, and 284 (12.4%) received no bag. By 10 weeks, recipients of breastfeeding supplies bags or no bag were significantly more likely to be exclusively breastfeeding than formula bag recipients. In the adjusted model, compared to formula bag/coupon bag recipients, recipients of breastfeeding supplies bag/no bag were significantly more likely to breastfeed exclusively for 6 months (odds ratio = 1.58; 95% confidence interval, 1.06-2.36). The vast majority of new mothers received formula sample packs at discharge, and this was associated with reduced exclusive breastfeeding at 10 weeks and 6 months. Bags containing breastfeeding supplies or no bag at all were positively associated with exclusive breastfeeding at 10 weeks and 6 months.
The thermodynamics of enhanced heat transfer: a model study
International Nuclear Information System (INIS)
Hovhannisyan, Karen; Allahverdyan, Armen E
2010-01-01
Situations where a spontaneous process of energy or matter transfer is enhanced by an external device are widespread in nature (the human sweating system, enzyme catalysis, facilitated diffusion across biomembranes, industrial heat-exchangers and so on). The thermodynamics of such processes remains, however, open. Here we study enhanced heat transfer by using a model junction immersed between two thermal baths at different temperatures T h and T c (T h > T c ). The transferred heat power is enhanced via controlling the junction by means of external time-dependent fields. Provided that the spontaneous heat flow process is optimized over the junction Hamiltonian, any enhancement of this spontaneous process demands consumption and subsequent dissipation of work. The efficiency of the enhancement is defined via the increment in the heat power divided by the amount of work done. We show that this efficiency is bounded from above by T c /(T h − T c ). Formally this is identical to the Carnot bound for the efficiency of ordinary refrigerators which transfer heat from cold to hot bodies. It also shares some (but not all) physical features of the Carnot bound
International Nuclear Information System (INIS)
Soldatova, Je.D.; Snegyir'ov, M.G.
2001-01-01
The thermodynamical method for studing a critical state is illustrated by the example of critical behavior of metallic cerium in the frameworks of the improved Rainford-Edwards model. Thermodynamical stability of the model is investigated, and behavior of the whole complex of thermodynamical characteristics of the system is analyzed. It is concluded that the model has the first type of critical behaviour
On Thermodynamics Problems in the Single-Phase-Lagging Heat Conduction Model
Directory of Open Access Journals (Sweden)
Shu-Nan Li
2016-11-01
Full Text Available Thermodynamics problems for the single-phase-lagging (SPL model have not been much studied. In this paper, the violation of the second law of thermodynamics by the SPL model is studied from two perspectives, which are the negative entropy production rate and breaking equilibrium spontaneously. The methods for the SPL model to avoid the negative entropy production rate are proposed, which are extended irreversible thermodynamics and the thermal relaxation time. Modifying the entropy production rate positive or zero is not enough to avoid the violation of the second law of thermodynamics for the SPL model, because the SPL model could cause breaking equilibrium spontaneously in some special circumstances. As comparison, it is shown that Fourier’s law and the CV model cannot break equilibrium spontaneously by analyzing mathematical energy integral.
Thermodynamic modeling of the Ti-Al-Cr ternary system
International Nuclear Information System (INIS)
Chen Leyi; Qiu Aitao; Liu Lanjie; Jiang Ming; Lu Xionggang; Li Chonghe
2011-01-01
Research highlights: → The full experimental results of the Ti-Al-Cr ternary system and its sub-binary systems are reviewed and analysed in detail. → Based on the latest thermodynamic assessments of the Ti-Al, Ti-Cr and Al-Cr systems and the ternary experimental data in literature, the thermodynamic parameters of the Ti-Al-Cr ternary system are fully assessed by the Calphad method. → The transformation of disorder to order (bcc a 2 to B2) and the new ternary compound L 12T i 25 Cr 8 Al 67 are considered in this work. - Abstract: The Ti-Al-Cr ternary system is one of the most important systems to studying the titanium alloys. Some experimental data of this ternary system are available and a few partial thermodynamic assessments are reported. However, no full thermodynamic descriptions were published. In this study, the previous work on the Ti-Al-Cr system and its related binary systems are reviewed. Based on the thermodynamic descriptions of the Ti-Al, Ti-Cr and Al-Cr systems and the ternary experimental data in literature, the Ti-Al-Cr ternary system is assessed by means of the Calphad method. Several isothermal sections from 1073 K to 1573 K and some invariant reactions are calculated, which are in good agreement with the most of the experimental results.
Thermodynamics of spin chains of Haldane–Shastry type and one-dimensional vertex models
International Nuclear Information System (INIS)
Enciso, Alberto; Finkel, Federico; González-López, Artemio
2012-01-01
We study the thermodynamic properties of spin chains of Haldane–Shastry type associated with the A N−1 root system in the presence of a uniform external magnetic field. To this end, we exactly compute the partition function of these models for an arbitrary finite number of spins. We then show that these chains are equivalent to a suitable inhomogeneous classical Ising model in a spatially dependent magnetic field, generalizing the results of Basu-Mallick et al. for the zero magnetic field case. Using the standard transfer matrix approach, we are able to compute in closed form the free energy per site in the thermodynamic limit. We perform a detailed analysis of the chains’ thermodynamics in a unified way, with special emphasis on the zero field and zero temperature limits. Finally, we provide a novel interpretation of the thermodynamic quantities of spin chains of Haldane–Shastry type as weighted averages of the analogous quantities over an ensemble of classical Ising models. - Highlights: ► Partition function of spin chains of Haldane–Shastry type in magnetic field. ► Equivalence to classical inhomogeneous Ising models. ► Free energy per site, other thermodynamic quantities in thermodynamic limit. ► Zero field, zero temperature limits. ► Thermodynamic equivalence with ensemble of classical Ising models.
Thermodynamic Bethe Ansatz for the Spin-1/2 Staggered XXZ- Model
Mkhitaryan, V. V.; Sedrakyan, A. G.
2003-01-01
We develop the technique of Thermodynamic Bethe Ansatz to investigate the ground state and the spectrum in the thermodynamic limit of the staggered $XXZ$ models proposed recently as an example of integrable ladder model. This model appeared due to staggered inhomogeneity of the anisotropy parameter $\\Delta$ and the staggered shift of the spectral parameter. We give the structure of ground states and lowest lying excitations in two different phases which occur at zero temperature.
Thermodynamic modeling of the power plant based on the SOFC with internal steam reforming of methane
International Nuclear Information System (INIS)
Ivanov, Peter
2007-01-01
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
Behaviour of defective CANDU fuel: fuel oxidation kinetic and thermodynamic modelling
International Nuclear Information System (INIS)
Higgs, J.
2005-01-01
The thermal performance of operating CANDU fuel under defect conditions is affected by the ingress of heavy water into the fuel element. A mechanistic model has been developed to predict the extent of fuel oxidation in defective fuel and its affect on fuel thermal performance. A thermodynamic treatment of such oxidized fuel has been performed as a basis for the boundary conditions in the kinetic model. Both the kinetic and thermodynamic models have been benchmarked against recent experimental work. (author)
Modeling the Thermodynamic Properties of the Inner Comae of Comets
Boice, Daniel C.
2017-10-01
Introduction: Modeling is central to understand the important properties of the cometary environment. We have developed a comet model, SUISEI, that self-consistently includes the relevant physicochemical processes within a global modeling framework, from the porous subsurface layers of the nucleus to the interaction with the solar wind. Our goal is to gain valuable insights into the intrinsic properties of cometary nuclei so we can better understand observations and in situ measurements. SUISEI includes a multifluid, reactive gas dynamics simulation of the dusty coma (ComChem) and a suite of other coupled numerical simulations. This model has been successfully applied to a variety of comets in previous studies over the past three decades. We present results from a quantitative study of the thermodynamic properties and chemistry of cometary comae as a function of cometocentric and heliocentric distance to aid in interpretation of observations and in situ measurements of comets.Results and Discussion: ComChem solves the fluid dynamic equations for the mass, momentum, and energy of three neutral fluids (H, H2, and the heavier bulk fluid), ions, and electrons. In the inner coma, the gas expands, cools, accelerates, and undergoes many photolytic and gas-phase chemical reactions tracking hundreds of sibling species. The code handles the transition to free molecular flow and describes the spatial distribution of species in the coma of a comet. Variations of neutral gas temperature and velocity with cometocentric distance and heliocentric distance for a comet approaching the Sun from 2.5 to 0.3 AU are presented. Large increases in the gas temperatures (>400 K) due to photolytic heating in the coma within ~0.5 AU are noted, with dramatic effects on the chemistry, optical depth, and other coma properties. Results are compared to observations when available.Conclusions: SUISEI has proven to be a unique and valuable model to understand the relevant physical processes and
Tracy, Mark B; Shah, Dharmesh; Hinder, Murray; Klimek, Jan; Marceau, James; Wright, Audrey
2014-05-01
To determine changes in respiratory mechanics when chest compressions are added to mask ventilation, as recommended by the International Liaison Committee on Resuscitation (ILCOR) guidelines for newborn infants. Using a Laerdal Advanced Life Support leak-free baby manikin and a 240-mL self-inflating bag, 58 neonatal staff members were randomly paired to provide mask ventilation, followed by mask ventilation with chest compressions with a 1:3 ratio, for two minutes each. A Florian respiratory function monitor was used to measure respiratory mechanics, including mask leak. The addition of chest compressions to mask ventilation led to a significant reduction in inflation rate, from 63.9 to 32.9 breaths per minute (p mask leak of 6.8% (p mask ventilation, in accordance with the ILCOR guidelines, in a manikin model is associated with a significant reduction in delivered ventilation and increase in mask leak. If similar findings occur in human infants needing an escalation in resuscitation, there is a potential risk of either delay in recovery or inadequate response to resuscitation. ©2014 Foundation Acta Paediatrica. Published by John Wiley & Sons Ltd.
Directory of Open Access Journals (Sweden)
L. Yang
2018-04-01
Full Text Available Due to the forward scattering and block of radar signal, the water, bare soil, shadow, named low backscattering objects (LBOs, often present low backscattering intensity in polarimetric synthetic aperture radar (PolSAR image. Because the LBOs rise similar backscattering intensity and polarimetric responses, the spectral-based classifiers are inefficient to deal with LBO classification, such as Wishart method. Although some polarimetric features had been exploited to relieve the confusion phenomenon, the backscattering features are still found unstable when the system noise floor varies in the range direction. This paper will introduce a simple but effective scene classification method based on Bag of Words (BoW model using Support Vector Machine (SVM to discriminate the LBOs, without relying on any polarimetric features. In the proposed approach, square windows are firstly opened around the LBOs adaptively to determine the scene images, and then the Scale-Invariant Feature Transform (SIFT points are detected in training and test scenes. The several SIFT features detected are clustered using K-means to obtain certain cluster centers as the visual word lists and scene images are represented using word frequency. At last, the SVM is selected for training and predicting new scenes as some kind of LBOs. The proposed method is executed over two AIRSAR data sets at C band and L band, including water, bare soil and shadow scenes. The experimental results illustrate the effectiveness of the scene method in distinguishing LBOs.
Quality Systems. A Thermodynamics-Related Interpretive Model
Directory of Open Access Journals (Sweden)
Stefano A. Lollai
2017-08-01
Full Text Available In the present paper, a Quality Systems Theory is presented. Certifiable Quality Systems are treated and interpreted in accordance with a Thermodynamics-based approach. Analysis is also conducted on the relationship between Quality Management Systems (QMSs and systems theories. A measure of entropy is proposed for QMSs, including a virtual document entropy and an entropy linked to processes and organisation. QMSs are also interpreted in light of Cybernetics, and interrelations between Information Theory and quality are also highlighted. A measure for the information content of quality documents is proposed. Such parameters can be used as adequacy indices for QMSs. From the discussed approach, suggestions for organising QMSs are also derived. Further interpretive thermodynamic-based criteria for QMSs are also proposed. The work represents the first attempt to treat quality organisational systems according to a thermodynamics-related approach. At this stage, no data are available to compare statements in the paper.
Advancing dynamic and thermodynamic modelling of magma oceans
Bower, Dan; Wolf, Aaron; Sanan, Patrick; Tackley, Paul
2017-04-01
The techniques for modelling low melt-fraction dynamics in planetary interiors are well-established by supplementing the Stokes equations with Darcy's Law. But modelling high-melt fraction phenomena, relevant to the earliest phase of magma ocean cooling, necessitates parameterisations to capture the dynamics of turbulent flow that are otherwise unresolvable in numerical models. Furthermore, it requires knowledge about the material properties of both solid and melt mantle phases, the latter of which are poorly described by typical equations of state. To address these challenges, we present (1) a new interior evolution model that, in a single formulation, captures both solid and melt dynamics and hence charts the complete cooling trajectory of a planetary mantle, and (2) a physical and intuitive extension of a "Hard Sphere" liquid equation of state (EOS) to describe silicate melt properties for the pressure-temperature (P-T) range of Earth's mantle. Together, these two advancements provide a comprehensive and versatile modelling framework for probing the far-reaching consequences of magma ocean cooling and crystallisation for Earth and other rocky planets. The interior evolution model accounts for heat transfer by conduction, convection, latent heat, and gravitational separation. It uses the finite volume method to ensure energy conservation at each time-step and accesses advanced time integration algorithms by interfacing with PETSc. This ensures it accurately and efficiently computes the dynamics throughout the magma ocean, including within the ultra-thin thermal boundary layers (modelling capabilities. The thermodynamics of mantle melting are represented using a pseudo-one-component model, which retains the simplicity of a standard one-component model while introducing a finite temperature interval for melting (important for multi-component systems). Our new high P-T liquid EOS accurately captures the energetics and physical properties of the partially molten
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.
Abnormal grain growth: a non-equilibrium thermodynamic model for multi-grain binary systems
Czech Academy of Sciences Publication Activity Database
Svoboda, Jiří; Fischer, F. D.
2014-01-01
Roč. 22, č. 1 (2014), Art . No. 015013 ISSN 0965-0393 Institutional support: RVO:68081723 Keywords : grain boundary segregation * abnormal grain growth * theory * modelling * solute drag Subject RIV: BJ - Thermodynamics Impact factor: 2.167, year: 2014
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)
On lumped models for thermodynamic properties of simulated annealing problems
International Nuclear Information System (INIS)
Andresen, B.; Pedersen, J.M.; Salamon, P.; Hoffmann, K.H.; Mosegaard, K.; Nulton, J.
1987-01-01
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. (orig.)
Arrhenius And Absolute Reaction Rate Models for Thermodynamic ...
African Journals Online (AJOL)
Thermodynamic characterization of linamarase influenced by linamarin substrate purification, pH and temperature were investigated. In the study, recombinant Saccharomyces cerevisiae cells at the stationary phase of growth were recovered, homogenized and centrifuged to obtain crude extracts designated as GELIN0.
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...
The system Ta–V–Si: Thermodynamic modeling
Czech Academy of Sciences Publication Activity Database
Brož, P.; Khan, A.U.; Niu, H.; Chen, X.-Q.; Li, D.; Vřešťál, J.; Buršík, Jiří; Rogl, P.
2013-01-01
Roč. 199, MAR (2013), s. 171-180 ISSN 0022-4596 R&D Projects: GA ČR(CZ) GAP108/10/1908 Institutional support: RVO:68081723 Keywords : ternary alloy system * phase diagram * DFT calculations Subject RIV: BJ - Thermodynamics Impact factor: 2.200, year: 2013
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
Indian Academy of Sciences (India)
Home; Journals; Bulletin of Materials Science. B P Bag. Articles written in Bulletin of Materials Science. Volume 35 Issue 1 February 2012 pp 1-5. Structural and optical characterization of thick and thin polycrystalline diamond films deposited by microwave plasma activated CVD · S K Pradhan B Satpati B P Bag T Sharda.
Hidayat, Taufiq; Shishin, Denis; Decterov, Sergei A.; Hayes, Peter C.; Jak, Evgueni
2017-01-01
Uncertainty in the metal price and competition between producers mean that the daily operation of a smelter needs to target high recovery of valuable elements at low operating cost. Options for the improvement of the plant operation can be examined and decision making can be informed based on accurate information from laboratory experimentation coupled with predictions using advanced thermodynamic models. Integrated high-temperature experimental and thermodynamic modelling research on phase equilibria and thermodynamics of copper-containing systems have been undertaken at the Pyrometallurgy Innovation Centre (PYROSEARCH). The experimental phase equilibria studies involve high-temperature equilibration, rapid quenching and direct measurement of phase compositions using electron probe X-ray microanalysis (EPMA). The thermodynamic modelling deals with the development of accurate thermodynamic database built through critical evaluation of experimental data, selection of solution models, and optimization of models parameters. The database covers the Al-Ca-Cu-Fe-Mg-O-S-Si chemical system. The gas, slag, matte, liquid and solid metal phases, spinel solid solution as well as numerous solid oxide and sulphide phases are included. The database works within the FactSage software environment. Examples of phase equilibria data and thermodynamic models of selected systems, as well as possible implementation of the research outcomes to selected copper making processes are presented.
Thermodynamic modeling of the Ce-Zn and Pr-Zn systems
International Nuclear Information System (INIS)
Wang, C.P.; Chen, X.; Liu, X.J.; Pan, F.S.; Ishida, K.
2008-01-01
In order to develop the thermodynamic database of phase equilibria in the Mg-Zn-Re (Re: rare earth element) base alloys, the thermodynamic assessments of the Ce-Zn and Pr-Zn systems were carried out by using the calculation of phase diagrams (CALPHAD) method on the basis of the experimental data including thermodynamic properties and phase equilibria. Based on the available experimental data, Gibbs free energies of the solution phases (liquid, bcc, fcc, hcp and dhcp) were modeled by the subregular solution model with the Redlich-Kister formula, and those of the intermetallic compounds were described by the sublattice model. A consistent set of thermodynamic parameters has been derived for describing the Gibbs free energies of each solution phase and intermetallic compound in the Ce-Zn and Pr-Zn binary systems. An agreement between the present calculated results and experimental data is obtained
Generalized second law of thermodynamics for non-canonical scalar field model with corrected-entropy
International Nuclear Information System (INIS)
Das, Sudipta; Mamon, Abdulla Al; Debnath, Ujjal
2015-01-01
In this work, we have considered a non-canonical scalar field dark energy model in the framework of flat FRW background. It has also been assumed that the dark matter sector interacts with the non-canonical dark energy sector through some interaction term. Using the solutions for this interacting non-canonical scalar field dark energy model, we have investigated the validity of generalized second law (GSL) of thermodynamics in various scenarios using first law and area law of thermodynamics. For this purpose, we have assumed two types of horizons viz apparent horizon and event horizon for the universe and using first law of thermodynamics, we have examined the validity of GSL on both apparent and event horizons. Next, we have considered two types of entropy-corrections on apparent and event horizons. Using the modified area law, we have examined the validity of GSL of thermodynamics on apparent and event horizons under some restrictions of model parameters. (orig.)
Thermodynamic properties of a quasi-harmonic model for ferroelectric transitions
International Nuclear Information System (INIS)
Mkam Tchouobiap, S E; Mashiyama, H
2011-01-01
Within a framework of a quasi-harmonic model for quantum particles in a local potential of the double Morse type and within the mean-field approximation for interactions between particles, we investigate the thermodynamic properties of ferroelectric materials. A quantum thermodynamic treatment gives analytic expressions for the internal energy, the entropy, the specific heat, and the static susceptibility. The calculated thermodynamic characteristics are studied as a function of temperature and energy barrier, where it is shown that at the proper choice of the theory parameters, particularly the energy barrier, the model system exhibits characteristic features of either second-order tricritical or first-order phase transitions. Our results indicate that the barrier energy seems to be an important criterion for the character of the structural phase transition. The influence of quantum fluctuations manifested on zero-point energy on the phase transition and thermodynamic properties is analyzed and discussed. This leads to several quantum effects, including the existence of a saturation regime at low temperatures, where the order parameter saturates giving thermodynamic saturation of the calculated thermodynamic quantities. It is found that both quantum effects and energy barrier magnitude have an important influence on the thermodynamic properties of the ferroelectric materials and on driving the phase transition at low temperatures. Also, the analytical parameters' effect on the transition temperature is discussed, which seems to give a general insight into the structural phase transition and its nature.
Jongschaap, R.J.J.; Denneman, A.I.M.; Denneman, A.I.M.; Conrads, W.
1997-01-01
The so-called matrix model is a general thermodynamic framework for microrheological modeling. This model has already been proven to be applicable for a wide class of systems, in particular to models formulated at the configuration tensor level of description. For models formulated at the
BAG3: a multifaceted protein that regulates major cell pathways
Rosati, A; Graziano, V; De Laurenzi, V; Pascale, M; Turco, M C
2011-01-01
Bcl2-associated athanogene 3 (BAG3) protein is a member of BAG family of co-chaperones that interacts with the ATPase domain of the heat shock protein (Hsp) 70 through BAG domain (110–124 amino acids). BAG3 is the only member of the family to be induced by stressful stimuli, mainly through the activity of heat shock factor 1 on bag3 gene promoter. In addition to the BAG domain, BAG3 contains also a WW domain and a proline-rich (PXXP) repeat, that mediate binding to partners different from Hsp70. These multifaceted interactions underlie BAG3 ability to modulate major biological processes, that is, apoptosis, development, cytoskeleton organization and autophagy, thereby mediating cell adaptive responses to stressful stimuli. In normal cells, BAG3 is constitutively present in a very few cell types, including cardiomyocytes and skeletal muscle cells, in which the protein appears to contribute to cell resistance to mechanical stress. A growing body of evidence indicate that BAG3 is instead expressed in several tumor types. In different tumor contexts, BAG3 protein was reported to sustain cell survival, resistance to therapy, and/or motility and metastatization. In some tumor types, down-modulation of BAG3 levels was shown, as a proof-of-principle, to inhibit neoplastic cell growth in animal models. This review attempts to outline the emerging mechanisms that can underlie some of the biological activities of the protein, focusing on implications in tumor progression. PMID:21472004
DEFF Research Database (Denmark)
Faramarzi, Leila; Kontogeorgis, Georgios; Thomsen, Kaj
2009-01-01
The extended UNIQUAC model [K. Thomsen, R Rasmussen, Chem. Eng. Sci. 54 (1999) 1787-1802] was applied to the thermodynamic representation of carbon dioxide absorption in aqueous monoethanolamine (MEA), methyldiethanolamine (MDEA) and varied strength mixtures of the two alkanolamines (MEA-MDEA). F......The extended UNIQUAC model [K. Thomsen, R Rasmussen, Chem. Eng. Sci. 54 (1999) 1787-1802] was applied to the thermodynamic representation of carbon dioxide absorption in aqueous monoethanolamine (MEA), methyldiethanolamine (MDEA) and varied strength mixtures of the two alkanolamines (MEA......) are included in the parameter estimation process. The previously unavailable standard state properties of the alkanolamine ions appearing in this work, i.e. MEA protonate, MEA carbamate and MDEA protonate are determined. The concentration of the species in both MEA and MDEA solutions containing CO2...
Thermodynamic model of a solid with RKKY interaction and magnetoelastic coupling
Balcerzak, T.; Szałowski, K.; Jaščur, M.
2018-04-01
Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together with the nearest-neighbour direct exchange. The generalized Gibbs potential and the set of equations of state are derived, from which all thermodynamic functions are self-consistently obtained. Thermodynamic properties are calculated numerically for FCC structure for arbitrary external pressure, magnetic field and temperature, and widely discussed. In particular, for some parameters of interaction potential and electron concentration corresponding to antiferromagnetic phase, the existence of negative thermal expansion coefficient is predicted.
Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation
Directory of Open Access Journals (Sweden)
Tang C.
2012-01-01
Full Text Available The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.
Introduction to thermodynamics of spin models in the Hamiltonian limit
Energy Technology Data Exchange (ETDEWEB)
Berche, Bertrand [Groupe M, Laboratoire de Physique des Materiaux, UMR CNRS No 7556, Universite Henri Poincare, Nancy 1, BP 239, F-54506 Vandoeuvre les Nancy, (France); Lopez, Alexander [Instituto Venezolano de Investigaciones CientIficas, Centro de Fisica, Carr. Panamericana, km 11, Altos de Pipe, Aptdo 21827, 1020-A Caracas, (Venezuela)
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. The targeted students are those of a graduate statistical physics course.
Thermodynamic modeling of the Al-U and Co-U systems
International Nuclear Information System (INIS)
Wang, J.; Liu, X.J.; Wang, C.P.
2008-01-01
The thermodynamic assessments of the Al-U and Co-U systems have been carried out by using the CALPHAD (Calculation of Phase Diagrams) method on the basis of the experimental data including thermodynamic properties and phase equilibria. Gibbs free energies of the solution phases were described by the subregular solution models with the Redlich-Kister equation, and those of the intermetallic compounds described by the sublattice models. A consistent set of thermodynamic parameters has been derived for describing the Gibbs free energies of each solution phase and intermetallic compounds in the Al-U and Co-U binary systems. The calculated phase diagrams and thermodynamic properties in the Al-U and Co-U systems are in good agreement with experimental data
Cantera Integration with the Toolbox for Modeling and Analysis of Thermodynamic Systems (T-MATS)
Lavelle, Thomas M.; Chapman, Jeffryes W.; May, Ryan D.; Litt, Jonathan S.; Guo, Ten-Huei
2014-01-01
NASA Glenn Research Center (GRC) has recently developed a software package for modeling generic thermodynamic systems called the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS). T-MATS is a library of building blocks that can be assembled to represent any thermodynamic system in the Simulink (The MathWorks, Inc.) environment. These elements, along with a Newton Raphson solver (also provided as part of the T-MATS package), enable users to create models of a wide variety of systems. The current version of T-MATS (v1.0.1) uses tabular data for providing information about a specific mixture of air, water (humidity), and hydrocarbon fuel in calculations of thermodynamic properties. The capabilities of T-MATS can be expanded by integrating it with the Cantera thermodynamic package. Cantera is an object-oriented analysis package that calculates thermodynamic solutions for any mixture defined by the user. Integration of Cantera with T-MATS extends the range of systems that may be modeled using the toolbox. In addition, the library of elements released with Cantera were developed using MATLAB native M-files, allowing for quicker prototyping of elements. This paper discusses how the new Cantera-based elements are created and provides examples for using T-MATS integrated with Cantera.
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
Thermodynamic Analysis of Chemically Reacting Mixtures-Comparison of First and Second Order Models.
Pekař, Miloslav
2018-01-01
Recently, a method based on non-equilibrium continuum thermodynamics which derives thermodynamically consistent reaction rate models together with thermodynamic constraints on their parameters was analyzed using a triangular reaction scheme. The scheme was kinetically of the first order. Here, the analysis is further developed for several first and second order schemes to gain a deeper insight into the thermodynamic consistency of rate equations and relationships between chemical thermodynamic and kinetics. It is shown that the thermodynamic constraints on the so-called proper rate coefficient are usually simple sign restrictions consistent with the supposed reaction directions. Constraints on the so-called coupling rate coefficients are more complex and weaker. This means more freedom in kinetic coupling between reaction steps in a scheme, i.e., in the kinetic effects of other reactions on the rate of some reaction in a reacting system. When compared with traditional mass-action rate equations, the method allows a reduction in the number of traditional rate constants to be evaluated from data, i.e., a reduction in the dimensionality of the parameter estimation problem. This is due to identifying relationships between mass-action rate constants (relationships which also include thermodynamic equilibrium constants) which have so far been unknown.
Thermodynamics of protein folding using a modified Wako-Saitô-Muñoz-Eaton model.
Tsai, Min-Yeh; Yuan, Jian-Min; Teranishi, Yoshiaki; Lin, Sheng Hsien
2012-09-01
Herein, we propose a modified version of the Wako-Saitô-Muñoz-Eaton (WSME) model. The proposed model introduces an empirical temperature parameter for the hypothetical structural units (i.e., foldons) in proteins to include site-dependent thermodynamic behavior. The thermodynamics for both our proposed model and the original WSME model were investigated. For a system with beta-hairpin topology, a mathematical treatment (contact-pair treatment) to facilitate the calculation of its partition function was developed. The results show that the proposed model provides better insight into the site-dependent thermodynamic behavior of the system, compared with the original WSME model. From this site-dependent point of view, the relationship between probe-dependent experimental results and model's thermodynamic predictions can be explained. The model allows for suggesting a general principle to identify foldon behavior. We also find that the backbone hydrogen bonds may play a role of structural constraints in modulating the cooperative system. Thus, our study may contribute to the understanding of the fundamental principles for the thermodynamics of protein folding.
Thermodynamic modelling of acid gas removal from natural gas using the Extended UNIQUAC model
DEFF Research Database (Denmark)
Sadegh, Negar; Stenby, Erling Halfdan; Thomsen, Kaj
2017-01-01
Thermodynamics of natural gas sweetening process needs to be known for proper design of natural gas treating plants. Absorption with aqueous N-Methyldiethanolamine is currently the most commonly used process for removal of acid gas (CO2 and H2S) impurities from natural gas. Model parameters...... for the Extended UNIQUAC model have already been determined by the same authors to calculate single acid gas solubility in aqueous MDEA. In this study, the model is further extended to estimate solubility of CO2 and H2S and their mixture in aqueous MDEA at high pressures with methane as a makeup gas....
Energy Technology Data Exchange (ETDEWEB)
Yamping, Xiao; Holappa, L [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Metallurgy
1997-12-31
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.
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.
Development of a thermodynamic data base for selected heavy metals
International Nuclear Information System (INIS)
Hageman, Sven; Scharge, Tina; Willms, Thomas
2015-07-01
The report on the development of a thermodynamic data base for selected heavy metals covers the description of experimental methods, the thermodynamic model for chromate, the thermodynamic model for dichromate, the thermodynamic model for manganese (II), the thermodynamic model for cobalt, the thermodynamic model for nickel, the thermodynamic model for copper (I), the thermodynamic model for copper(II), the thermodynamic model for mercury (0) and mercury (I), the thermodynamic model for mercury (III), the thermodynamic model for arsenate.
Analysis of the Glass-Forming Ability of Fe-Er Alloys, Based on Thermodynamic Modeling
Arutyunyan, N. A.; Zaitsev, A. I.; Dunaev, S. F.; Kalmykov, K. B.; El'nyakov, D. D.; Shaposhnikov, N. G.
2018-05-01
The Fe-Er phase diagram and thermodynamic properties of all its phases are assessed by means of self-consistent analysis. To refine the data on phase equilibria in the Fe-Er system, an investigation is performed in the 10-40 at % range of Er concentrations. The temperature-concentration dependences of the thermodynamic properties of a melt are presented using the model of ideal associated solutions. Thermodynamic parameters of each phase are obtained, and the calculated results are in agreement with available experimental data. The correlation between the thermodynamic properties of liquid Fe-Er alloys and their tendency toward amorphization are studied. It is shown that compositions of amorphous alloys prepared by melt quenching coincide with the ranges of concentration with the predominance of Fe3Er and FeEr2 associative groups that have large negative entropies of formation.
Diagram analysis of the Hubbard model: Stationarity property of the thermodynamic potential
International Nuclear Information System (INIS)
Moskalenko, V. A.; Dohotaru, L. A.; Cebotari, I. D.
2010-01-01
The diagram approach proposed many years ago for the strongly correlated Hubbard model is developed with the aim to analyze the thermodynamic potential properties. A new exact relation between renormalized quantities such as the thermodynamic potential, the one-particle propagator, and the correlation function is established. This relation contains an additional integration of the one-particle propagator with respect to an auxiliary constant. The vacuum skeleton diagrams constructed from the irreducible Green's functions and tunneling propagator lines are determined and a special functional is introduced. The properties of this functional are investigated and its relation to the thermodynamic potential is established. The stationarity property of this functional with respect to first-order variations of the correlation function is demonstrated; as a consequence, the stationarity property of the thermodynamic potential is proved.
Thermodynamic Model and Experimental Study of Oil-free Scroll Compressor
Peng, Bin; Zhao, Shengxian; Li, Yaohong
2017-10-01
In order to study the performance characteristics of oil-free scroll compressor, this paper is based on the basic equation of circle involute profile, and uses the differential geometry theory to calculate the variation law of pressure with volume. Based on the basic law of thermodynamics, the thermodynamic model of the oil-free scroll compressor is established by considering the heat transfer model and the gas leakage model, considering the mass, energy conservation equation and gas state equation. The change of the mass flow rate of the gas in each chamber is obtained by solving the established model by using the improved Euler method. The experiment results show that with the increase of frequency, the temperature, the displacement and the power show a clear upward trend. The thermodynamic model has some guidance and reference for the development and performance analysis of oil-free scroll compressors.
International Nuclear Information System (INIS)
Rafelski, J.
1979-01-01
After an introductory overview of the bag model the author uses the self-consistent solution of the coupled Dirac-meson fields to represent a bound state of strongly ineteracting fermions. In this framework he discusses the vivial approach to classical field equations. After a short description of the used numerical methods the properties of bound states of scalar self-consistent Fields and the solutions of a self-coupled Dirac field are considered. (HSI) [de
International Nuclear Information System (INIS)
Moog, Helge C.; Regenspurg, Simona; Voigt, Wolfgang
2015-02-01
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.
Radioactive Material Containment Bags
National Research Council Canada - National Science Library
2000-01-01
The audit was requested by Senator Joseph I. Lieberman based on allegations made by a contractor, Defense Apparel Services, about the Navy's actions on three contracts for radioactive material containment bags...
A thermodynamic model of the Z-phase Cr(V, Nb)N
DEFF Research Database (Denmark)
Danielsen, Hilmar Kjartansson; Hald, John
2007-01-01
. A thermodynamic model of the Z-phase has been developed based on the regular solution model. The model predicts Z-phase to be stable and to fully replace the MX particles in most of the new 9%–12% Cr steels, which is in good agreement with experimental observations. The rate of precipitation of Z...
Thermodynamically Consistent Algorithms for the Solution of Phase-Field Models
Vignal, Philippe
2016-01-01
of thermodynamically consistent algorithms for time integration of phase-field models. The first part of this thesis focuses on an energy-stable numerical strategy developed for the phase-field crystal equation. This model was put forward to model microstructure
Thermodynamic modeling of mineralogical phases formed by continuous casting powders
International Nuclear Information System (INIS)
Romo-Castaneda, Julio; Cruz-Ramirez, Alejandro; Romero-Serrano, Antonio; Vargas-Ramirez, Marissa; Hallen-Lopez, Manuel
2011-01-01
A great amount of mineralogical phases were predicted and represented in stability phase diagrams, which were obtained by the use of the thermodynamic software FACTSage considering both the chemical composition and the melting temperature of the mould flux. Melting-solidification tests on commercial mould flux glasses for thin slab casting of steel revealed the existence of cuspidine (Ca 4 Si 2 O 7 F 2 ) as the main mineralogical phase formed during the flux solidification by X-ray powder diffraction (XRD). This phase directly influences the heat transfer phenomena from the strand to the mould and it is obtained with higher fluorite content (22% CaF 2 ). Cuspidine is desirable only in fluxes to produce medium carbon (included peritectic grade) steels, because it reduces the heat flux from the strand to the mould, thus controlling the shrinkage rate during the flux solidification. The experimental results are in agreement with those obtained by the thermodynamic software. The stability phase diagrams could be used as an important tool in the flux design for continuous casting process.
Thermodynamic modeling of mineralogical phases formed by continuous casting powders
Energy Technology Data Exchange (ETDEWEB)
Romo-Castaneda, Julio [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico D.F. (Mexico); Cruz-Ramirez, Alejandro, E-mail: alcruzr@ipn.mx [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico D.F. (Mexico); Romero-Serrano, Antonio; Vargas-Ramirez, Marissa; Hallen-Lopez, Manuel [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico D.F. (Mexico)
2011-01-10
A great amount of mineralogical phases were predicted and represented in stability phase diagrams, which were obtained by the use of the thermodynamic software FACTSage considering both the chemical composition and the melting temperature of the mould flux. Melting-solidification tests on commercial mould flux glasses for thin slab casting of steel revealed the existence of cuspidine (Ca{sub 4}Si{sub 2}O{sub 7}F{sub 2}) as the main mineralogical phase formed during the flux solidification by X-ray powder diffraction (XRD). This phase directly influences the heat transfer phenomena from the strand to the mould and it is obtained with higher fluorite content (22% CaF{sub 2}). Cuspidine is desirable only in fluxes to produce medium carbon (included peritectic grade) steels, because it reduces the heat flux from the strand to the mould, thus controlling the shrinkage rate during the flux solidification. The experimental results are in agreement with those obtained by the thermodynamic software. The stability phase diagrams could be used as an important tool in the flux design for continuous casting process.
Technical Work Plan for: Thermodynamic Databases for Chemical Modeling
International Nuclear Information System (INIS)
C.F. Jovecolon
2006-01-01
The objective of the work scope covered by this Technical Work Plan (TWP) is to correct and improve the Yucca Mountain Project (YMP) thermodynamic databases, to update their documentation, and to ensure reasonable consistency among them. In addition, the work scope will continue to generate database revisions, which are organized and named so as to be transparent to internal and external users and reviewers. Regarding consistency among databases, it is noted that aqueous speciation and mineral solubility data for a given system may differ according to how solubility was determined, and the method used for subsequent retrieval of thermodynamic parameter values from measured data. Of particular concern are the details of the determination of ''infinite dilution'' constants, which involve the use of specific methods for activity coefficient corrections. That is, equilibrium constants developed for a given system for one set of conditions may not be consistent with constants developed for other conditions, depending on the species considered in the chemical reactions and the methods used in the reported studies. Hence, there will be some differences (for example in log K values) between the Pitzer and ''B-dot'' database parameters for the same reactions or species
Hadronic thermodynamics: Is there a limiting temperature
International Nuclear Information System (INIS)
Olive, K.E.
1984-01-01
The hadron mass spectrum continues to be a topic of theoretical interest and will remain so until there can be some experimental verification in future heavy ion collisions. There are a variety of models such as the bootstrap, dual, bag etc., which all predict an exponentially rising density of states approx.= exp(m/T 0 ), T 0 approx.=160 MeV. Once one assumes an exponential mass spectrum, one generally finds singularities in thermodynamic quantities and hence possibly a limiting temperature at T 0 . In this talk, I point out some possible ways out of this dilemma. (orig./HSI)
Thermodynamic modeling of hydrogen storage capacity in Mg-Na alloys.
Abdessameud, S; Mezbahul-Islam, M; Medraj, M
2014-01-01
Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems.
Thermodynamic Modeling of Hydrogen Storage Capacity in Mg-Na Alloys
Abdessameud, S.; Mezbahul-Islam, M.; Medraj, M.
2014-01-01
Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems. PMID:25383361
Two-component dressed-bag model for NN interaction: deuteron structure and phase shifts up to 1 GeV
International Nuclear Information System (INIS)
Kukulin, V.I.; Obukhovsky, I.T.; Pomerantsev, V.N.; Faessler, A.
2002-01-01
A two-component model is developed for the intermediate-range NN interaction based on a new mechanism with an intermediate symmetric six-quark bag 'dressed' by σ and other fields. To calculate the transition amplitude, the microscopic six-quark shell-model in combination with the 3 P 0 -quark pion production mechanism is used. As a result, an effective energy-dependent NN interaction is constructed. The new quark-meson model for the NN interaction has been demonstrated to result in a new type of NN tensor force at intermediate ranges, which is crucially important for the treatment of tensor mixing at intermediate energies. The suggested model is able to describe NN phase shifts in a broad energy range from low energy up to 1 GeV, and the deuteron structure. The generalization of the model results in new spin-orbit 2N and 3N forces and new meson-exchange currents induced by intermediate dressed bag components, and also in the enhancement of a collective σ-field in nuclei. (author)
Non-Conventional Thermodynamics and Models of Gradient Elasticity
Directory of Open Access Journals (Sweden)
Hans-Dieter Alber
2018-03-01
Full Text Available We consider material bodies exhibiting a response function for free energy, which depends on both the strain and its gradient. Toupin–Mindlin’s gradient elasticity is characterized by Cauchy stress tensors, which are given by space-like Euler–Lagrange derivative of the free energy with respect to the strain. The present paper aims at developing a first version of gradient elasticity of non-Toupin–Mindlin’s type, i.e., a theory employing Cauchy stress tensors, which are not necessarily expressed as Euler–Lagrange derivatives. This is accomplished in the framework of non-conventional thermodynamics. A one-dimensional boundary value problem is solved in detail in order to illustrate the differences of the present theory with Toupin–Mindlin’s gradient elasticity theory.
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
Coupled thermodynamic-dynamic semi-analytical model of free piston Stirling engines
Energy Technology Data Exchange (ETDEWEB)
Formosa, F., E-mail: fabien.formosa@univ-savoie.f [Laboratoire SYMME, Universite de Savoie, BP 80439, 74944 Annecy le Vieux Cedex (France)
2011-05-15
Research highlights: {yields} The free piston Stirling behaviour relies on its thermal and dynamic features. {yields} A global semi-analytical model for preliminary design is developed. {yields} The model compared with NASA-RE1000 experimental data shows good correlations. -- Abstract: 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 standardized description of the engine allows efficient and realistic preliminary design of FPSE.
Coupled thermodynamic-dynamic semi-analytical model of free piston Stirling engines
International Nuclear Information System (INIS)
Formosa, F.
2011-01-01
Research highlights: → The free piston Stirling behaviour relies on its thermal and dynamic features. → A global semi-analytical model for preliminary design is developed. → The model compared with NASA-RE1000 experimental data shows good correlations. -- Abstract: 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 standardized description of the engine allows efficient and realistic preliminary design of FPSE.
Energy Technology Data Exchange (ETDEWEB)
Lai Wei, E-mail: laiwei@msu.ed [Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824 (United States); Ciucci, Francesco [Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences, University of Heidelberg, INF 368 D - 69120 Heidelberg (Germany)
2010-12-15
Thermodynamics and kinetics of phase transformation in intercalation battery electrodes are investigated by phenomenological models which include a mean-field lattice-gas thermodynamic model and a generalized Poisson-Nernst-Planck equation set based on linear irreversible thermodynamics. The application of modeling to a porous intercalation electrode leads to a hierarchical equivalent circuit with elements of explicit physical meanings. The equivalent circuit corresponding to the intercalation particle of planar, cylindrical and spherical symmetry is reduced to a diffusion equation with concentration dependent diffusivity. The numerical analysis of the diffusion equation suggests the front propagation behavior during phase transformation. The present treatment is also compared with the conventional moving boundary and phase field approaches.
Directory of Open Access Journals (Sweden)
Chellaboina Vijaysekhar
2005-01-01
Full Text Available We develop thermodynamic models for discrete-time large-scale dynamical systems. Specifically, using compartmental dynamical system theory, we develop energy flow models possessing energy conservation, energy equipartition, temperature equipartition, and entropy nonconservation principles for discrete-time, large-scale dynamical systems. Furthermore, we introduce a new and dual notion to entropy; namely, ectropy, as a measure of the tendency of a dynamical system to do useful work and grow more organized, and show that conservation of energy in an isolated thermodynamic system necessarily leads to nonconservation of ectropy and entropy. In addition, using the system ectropy as a Lyapunov function candidate, we show that our discrete-time, large-scale thermodynamic energy flow model has convergent trajectories to Lyapunov stable equilibria determined by the system initial subsystem energies.
The Second Law of Thermodynamics in a Quantum Heat Engine Model
International Nuclear Information System (INIS)
Zhang Ting; Cai Lifeng; Chen Pingxing; Li Chengzu
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.
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.
Thermodynamic modeling of the U–Zr system – A revisit
International Nuclear Information System (INIS)
Xiong, Wei; Xie, Wei; Shen, Chao; Morgan, Dane
2013-01-01
Graphical abstract: Display Omitted -- Abstract: A new thermodynamic description of the U–Zr system is developed using the CALPHAD (CALculation of PHAse Diagrams) method with the aid of ab initio calculations. Thermodynamic properties, such as heat capacity, activities, and enthalpy of mixing, are well predicted using the improved thermodynamic description in this work. The model-predicted enthalpies of formation for the bcc and δ phases are in good agreement with the results from DFT + U ab initio calculations. The calculations in this work show better agreements with experimental data comparing with the previous assessments. Using the integrated method of ab initio and CALPHAD modeling, an unexpected relation between the enthalpy of formation of the δ phase and energy of Zr with hexagonal structure is revealed and the model improved by fitting these energies together. The present work has demonstrated that ab initio calculations can help support a successful thermodynamic assessment of actinide systems, for which the thermodynamic properties are often difficult to measure
Dresch, Jacqueline M; Liu, Xiaozhou; Arnosti, David N; Ay, Ahmet
2010-10-24
Quantitative models of gene expression generate parameter values that can shed light on biological features such as transcription factor activity, cooperativity, and local effects of repressors. An important element in such investigations is sensitivity analysis, which determines how strongly a model's output reacts to variations in parameter values. Parameters of low sensitivity may not be accurately estimated, leading to unwarranted conclusions. Low sensitivity may reflect the nature of the biological data, or it may be a result of the model structure. Here, we focus on the analysis of thermodynamic models, which have been used extensively to analyze gene transcription. Extracted parameter values have been interpreted biologically, but until now little attention has been given to parameter sensitivity in this context. We apply local and global sensitivity analyses to two recent transcriptional models to determine the sensitivity of individual parameters. We show that in one case, values for repressor efficiencies are very sensitive, while values for protein cooperativities are not, and provide insights on why these differential sensitivities stem from both biological effects and the structure of the applied models. In a second case, we demonstrate that parameters that were thought to prove the system's dependence on activator-activator cooperativity are relatively insensitive. We show that there are numerous parameter sets that do not satisfy the relationships proferred as the optimal solutions, indicating that structural differences between the two types of transcriptional enhancers analyzed may not be as simple as altered activator cooperativity. Our results emphasize the need for sensitivity analysis to examine model construction and forms of biological data used for modeling transcriptional processes, in order to determine the significance of estimated parameter values for thermodynamic models. Knowledge of parameter sensitivities can provide the necessary
International Nuclear Information System (INIS)
Sutton, S.B.; Stein, W.; Reitter, T.A.; Hindmarsh, A.C.
1983-01-01
A numerical model for calculating the thermodynamic behavior of the MFTF-B cryogenic cooling system is described. Nine component types are discussed with governing equations given. The algorithm for solving the coupled set of algebraic and ordinary differential equations is described. The model and its application to the MFTF-B cryogenic cooling system has not been possible due to lack of funding
Thermodynamic modelling of phase equilibria in Al–Ga–P–As system
Indian Academy of Sciences (India)
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 ...
Thermodynamic admissibility of the extended Pom-Pom model for branched polymers
Soulages, J.; Hütter, M.; Öttinger, H.C.
2006-01-01
The thermodynamic consistency of the eXtended Pom-Pom (XPP) model for branched polymers of Verbeeten et al. [W.M.H. Verbeeten, G.W.M. Peters, F.P.T. Baaijens, Differential constitutive equations for polymer melts: the extended pom-pom model, J. Rheol. 45 (4) (2001) 823–843; W.M.H. Verbeeten, G.W.M.
The Matrix model, a driven state variables approach to non-equilibrium thermodynamics
Jongschaap, R.J.J.
2001-01-01
One of the new approaches in non-equilibrium thermodynamics is the so-called matrix model of Jongschaap. In this paper some features of this model are discussed. We indicate the differences with the more common approach based upon internal variables and the more sophisticated Hamiltonian and GENERIC
Hybridizing the Skyrmion with an Anti-de-Sitter bag
International Nuclear Information System (INIS)
Rosu, H.
1992-02-01
We discuss a phenomenological model of the nucleon in which a small Anti-de-Sitter bag is placed into the Skyrmion configuration. Such a bag has a timelike boundary and allows naturally the Cheshire Cat Principle. Very important in this model is the membrane of the bag, the 3-dimensional manifold S 1 xS 2 , in which topological techniques will come into play. (author). 63 refs
Vapor-liquid equilibrium thermodynamics of N2 + CH4 - Model and Titan applications
Thompson, W. R.; Zollweg, John A.; Gabis, David H.
1992-01-01
A thermodynamic model is presented for vapor-liquid equilibrium in the N2 + CH4 system, which is implicated in calculations of the Titan tropospheric clouds' vapor-liquid equilibrium thermodynamics. This model imposes constraints on the consistency of experimental equilibrium data, and embodies temperature effects by encompassing enthalpy data; it readily calculates the saturation criteria, condensate composition, and latent heat for a given pressure-temperature profile of the Titan atmosphere. The N2 content of condensate is about half of that computed from Raoult's law, and about 30 percent greater than that computed from Henry's law.
Multiplicity distributions in a thermodynamical model of hadron production in e+e- collisions
International Nuclear Information System (INIS)
Becattini, F.; Giovannini, A.; 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 track 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. (orig.)
International Nuclear Information System (INIS)
Manes, L.; Mari, C.; Ray, I.
1979-01-01
The tetrahedral defect consisting of one oxygen vacancy bonded to two reduced cations - is an important concept, which, as shown in the present work, can explain both the thermodynamic properties and the structures of the phases of the PuO 2 -x and CeO 2 -x systems. Based on this concept a statistical thermodynamic model has been developed and this model is described along with some preliminary calculations. A relatively good agreement with experimental thermodynamic data was obtained in this calculation. Using the exclusion principle, defect complexes each containing one tetrahedral defect are derived and it is shown that a systematic packing of these gives a good description both of the non-stoichiometric and the ordered phases observed for these oxide systems. (orig.) [de
Thermodynamic modeling of the Na-X (X = Si, Ag, Cu, Cr systems
Directory of Open Access Journals (Sweden)
Hao D.
2012-01-01
Full Text Available The Na-X (X = Si, Ag, Cu, Cr systems have been critically reviewed and modeled by means of the CALPHAD approach. The two compounds, NaSi and Ag2Na, are treated as stoichiometric ones. By means of first-principles calculations, the enthalpies of formation at 0 K for the LT-NaSi (low temperature form of NaSi and Ag2Na have been computed to be -5210 and -29821.8 Jmol-1, respectively, with the desire to assist thermodynamic modeling. One set of self-consistent thermodynamic parameters is obtained for each of these binary systems. Comparisons between calculated and measured phase diagrams show that most of the experimental information can be satisfactorily accounted for by the present thermodynamic descriptions.
Quantum thermodynamics of the resonant-level model with driven system-bath coupling
Haughian, Patrick; Esposito, Massimiliano; Schmidt, Thomas L.
2018-02-01
We study nonequilibrium thermodynamics in a fermionic resonant-level model with arbitrary coupling strength to a fermionic bath, taking the wide-band limit. In contrast to previous theories, we consider a system where both the level energy and the coupling strength depend explicitly on time. We find that, even in this generalized model, consistent thermodynamic laws can be obtained, up to the second order in the drive speed, by splitting the coupling energy symmetrically between system and bath. We define observables for the system energy, work, heat, and entropy, and calculate them using nonequilibrium Green's functions. We find that the observables fulfill the laws of thermodynamics, and connect smoothly to the known equilibrium results.
Thermodynamic modeling and kinetics simulation of precipitate phases in AISI 316 stainless steels
International Nuclear Information System (INIS)
Yang, Y.; Busby, J.T.
2014-01-01
This work aims at utilizing modern computational microstructural modeling tools to accelerate the understanding of phase stability in austenitic steels under extended thermal aging. Using the CALPHAD approach, a thermodynamic database OCTANT (ORNL Computational Thermodynamics for Applied Nuclear Technology), including elements of Fe, C, Cr, Ni, Mn, Mo, Si, and Ti, has been developed with a focus on reliable thermodynamic modeling of precipitate phases in AISI 316 austenitic stainless steels. The thermodynamic database was validated by comparing the calculated results with experimental data from commercial 316 austenitic steels. The developed computational thermodynamics was then coupled with precipitation kinetics simulation to understand the temporal evolution of precipitates in austenitic steels under long-term thermal aging (up to 600,000 h) at a temperature regime from 300 to 900 °C. This study discusses the effect of dislocation density and difusion coefficients on the precipitation kinetics at low temperatures, which shed a light on investigating the phase stability and transformation in austenitic steels used in light water reactors
Thermodynamics for scientists and engineers
International Nuclear Information System (INIS)
Lim, Gyeong Hui
2011-02-01
This book deals with thermodynamics for scientists and engineers. It consists of 11 chapters, which are concept and background of thermodynamics, the first law of thermodynamics, the second law of thermodynamics and entropy, mathematics related thermodynamics, properties of thermodynamics on pure material, equilibrium, stability of thermodynamics, the basic of compound, phase equilibrium of compound, excess gibbs energy model of compound and activity coefficient model and chemical equilibrium. It has four appendixes on properties of pure materials and thermal mass.
International Nuclear Information System (INIS)
Barjaneh, Afshin; Sayyaadi, Hoseyn
2015-01-01
Highlights: • A new closed-form thermal model was developed for SI engines. • Various irreversibilities of real engines were integrated into the model. • The accuracy of the model was examined on two real SI engines. • The superiority of the model to previous closed-form models was shown. • Accuracy and losses were studied over the operating range of engines. - Abstract: A closed form model based on finite speed thermodynamics, FST, modified to consider various losses was developed on Otto cycle. In this regard, the governing equations of the finite speed thermodynamics were developed for expansion/compression processes while heat absorption/rejection of the Otto cycle was determined based on finite time thermodynamics, FTT. In addition, other irreversibility including power loss caused by heat transfer through the cylinder walls and irreversibility due to throttling process was integrated into the model. The developed model was verified by implementing on two different spark ignition internal combustion engines and the results of modeling were compared with experimental results as well as FTT model. It was found that the developed model was not only very simple in use like a closed form thermodynamic model, but also it models a real spark ignition engine with reasonable accuracy. The error in predicting the output power at rated operating range of the engine was 39%, while in the case of the FTT model, this figure was 167.5%. This comparison for predicting thermal efficiency was +7% error (as difference) for the developed model compared to +39.4% error of FTT model.
Better Physician's 'Black Bags'
1976-01-01
The "black bag" is outgrowth of astronaut monitoring technology from NASA's Johnson Space Center. Technically known as the portable medical status system, a highly advanced physician's "black bag" weighs less than 30 pounds, yet contains equipment for monitoring and recording vital signs, electrocardiograms, and electroencephalograms. Liquid crystal displays are used to present 15 digits of data simultaneously for long periods of time without excessive use of battery power. Single printed circuit card contains all circuitry required to measure and display vital signs such as heart and respiration rate, temperature, and blood pressure.
Application of thermodynamics and Wagner model on two problems in continuous hot-dip galvanizing
Liu, Huachu; He, Yanlin; Li, Lin
2009-12-01
Firstly in this paper, the influence of H 2 and water vapor content on selective oxidation occurred in continuous hot-dip galvanizing has been studied by thermodynamics and Wagner model, then, the Gibbs energy of each possible aluminothermic reducing reaction in zinc bath was calculated in order to judge the possibility of these reactions. It was found that oxides' amounts and oxidation type were greatly related to the H 2 and water content in the annealing atmosphere. And from the view of thermodynamics, surface oxides (MnO, Cr 2O 3, SiO 2 etc.) can be reduced by the effective Al in Zn bath.
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...... formation may be performed at pressures of approximately 20 MPa and temperatures below 280 K. Thermodynamic promoters are needed, to reduce the pressure requirement of the process, thereby making it competitive to existing capture technologies. A literature study is presented focusing mainly...... 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...
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. V...
Network Thermodynamic Curation of Human and Yeast Genome-Scale Metabolic Models
Martínez, Verónica S.; Quek, Lake-Ee; Nielsen, Lars K.
2014-01-01
Genome-scale models are used for an ever-widening range of applications. Although there has been much focus on specifying the stoichiometric matrix, the predictive power of genome-scale models equally depends on reaction directions. Two-thirds of reactions in the two eukaryotic reconstructions Homo sapiens Recon 1 and Yeast 5 are specified as irreversible. However, these specifications are mainly based on biochemical textbooks or on their similarity to other organisms and are rarely underpinned by detailed thermodynamic analysis. In this study, a to our knowledge new workflow combining network-embedded thermodynamic and flux variability analysis was used to evaluate existing irreversibility constraints in Recon 1 and Yeast 5 and to identify new ones. A total of 27 and 16 new irreversible reactions were identified in Recon 1 and Yeast 5, respectively, whereas only four reactions were found with directions incorrectly specified against thermodynamics (three in Yeast 5 and one in Recon 1). The workflow further identified for both models several isolated internal loops that require further curation. The framework also highlighted the need for substrate channeling (in human) and ATP hydrolysis (in yeast) for the essential reaction catalyzed by phosphoribosylaminoimidazole carboxylase in purine metabolism. Finally, the framework highlighted differences in proline metabolism between yeast (cytosolic anabolism and mitochondrial catabolism) and humans (exclusively mitochondrial metabolism). We conclude that network-embedded thermodynamics facilitates the specification and validation of irreversibility constraints in compartmentalized metabolic models, at the same time providing further insight into network properties. PMID:25028891
Mean spherical model for hard ions and dipoles: Thermodynamics and correlation functions
International Nuclear Information System (INIS)
Vericat, F.; Blum, L.
1980-01-01
The solution of the mean spherical model of a mixture of equal-size hard ions and dipoles is reinvestigated. Simple expressions for the coefficients of the Laplace transform of the pair correlation function and the other thermodynamic properties are given
Thermodynamic and mechanical properties of curved interfaces : a discussion of models
Oversteegen, 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
Thermodynamic potential with condensate fields in an SU(2) model of QCD
International Nuclear Information System (INIS)
Ebert, D.
1996-06-01
We calculate the thermodynamic potential of the quark-gluon plasma in an SU(2) model of QCD, taking into account the gluon condensate configuration with a constant A 4 -potential and a uniform chromomagnetic field H. Within this scheme the interplay of condensate fields, as well as the role of quarks in the possible dynamical stabilization of the system is investigated. (orig.)
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. Copyright © 2016 Elsevier Ltd. All rights reserved.
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
) variation in solid-phase composition when using different types of cement, (ii) physicochemical evaluation of steel corrosion initiation behaviour by calculating the molar ratio of chloride ion to hydroxide ion [Cl]/[OH] in pore solution, (iii) complicated changes of solid-phase composition caused......In this paper, a multi-species mass transport model, which can predict time dependent variation of pore solution and solid-phase composition due to the mass transport into the hardened cement paste, has been developed. Since most of the multi-species models established previously, based...... 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...
Madden, Angie; Townsend, J. Scott; Green, Jennifer
2011-01-01
Children love to learn about new topics and share what they have discovered with their teachers, families, and friends. The authors designed the "Book Bag Buddies" project to give their third-grade students a chance to channel their enthusiasm and research from science investigations into writing. In this creative project, students integrated…
DEFF Research Database (Denmark)
Lukas, Manuel; Hillebrand, Eric
Relations between economic variables can often not be exploited for forecasting, suggesting that predictors are weak in the sense that estimation uncertainty is larger than bias from ignoring the relation. In this paper, we propose a novel bagging predictor designed for such weak predictor variab...
Cao, Yuansheng; Gong, Zongping; Quan, H T
2015-06-01
Motivated by the recent proposed models of the information engine [Proc. Natl. Acad. Sci. USA 109, 11641 (2012)] and the information refrigerator [Phys. Rev. Lett. 111, 030602 (2013)], we propose a minimal model of the information pump and the information eraser based on enzyme kinetics. This device can either pump molecules against the chemical potential gradient by consuming the information to be encoded in the bit stream or (partially) erase the information initially encoded in the bit stream by consuming the Gibbs free energy. The dynamics of this model is solved exactly, and the "phase diagram" of the operation regimes is determined. The efficiency and the power of the information machine is analyzed. The validity of the second law of thermodynamics within our model is clarified. Our model offers a simple paradigm for the investigating of the thermodynamics of information processing involving the chemical potential in small systems.
A primer on thermodynamic-based models for deciphering transcriptional regulatory logic.
Dresch, Jacqueline M; Richards, Megan; Ay, Ahmet
2013-09-01
A rigorous analysis of transcriptional regulation at the DNA level is crucial to the understanding of many biological systems. Mathematical modeling has offered researchers a new approach to understanding this central process. In particular, thermodynamic-based modeling represents the most biophysically informed approach aimed at connecting DNA level regulatory sequences to the expression of specific genes. The goal of this review is to give biologists a thorough description of the steps involved in building, analyzing, and implementing a thermodynamic-based model of transcriptional regulation. The data requirements for this modeling approach are described, the derivation for a specific regulatory region is shown, and the challenges and future directions for the quantitative modeling of gene regulation are discussed. Copyright © 2013 Elsevier B.V. All rights reserved.
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.
Cao, Yuansheng; Gong, Zongping; Quan, H. T.
2015-06-01
Motivated by the recent proposed models of the information engine [Proc. Natl. Acad. Sci. USA 109, 11641 (2012), 10.1073/pnas.1204263109] and the information refrigerator [Phys. Rev. Lett. 111, 030602 (2013), 10.1103/PhysRevLett.111.030602], we propose a minimal model of the information pump and the information eraser based on enzyme kinetics. This device can either pump molecules against the chemical potential gradient by consuming the information to be encoded in the bit stream or (partially) erase the information initially encoded in the bit stream by consuming the Gibbs free energy. The dynamics of this model is solved exactly, and the "phase diagram" of the operation regimes is determined. The efficiency and the power of the information machine is analyzed. The validity of the second law of thermodynamics within our model is clarified. Our model offers a simple paradigm for the investigating of the thermodynamics of information processing involving the chemical potential in small systems.
Cometary models - excitation of molecules at radio wavelengths and thermodynamics of the coma
International Nuclear Information System (INIS)
Crovisier, J.
1987-01-01
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
A study was executed to determine the potential of storing farmers stock peanuts and shelled peanuts for crushing in hermetically sealed grain bags. The objectives of the study were to evaluate equipment for loading and unloading the grain bags, the capacity of the grain bags, and the changes in qu...
International Nuclear Information System (INIS)
Il-Tong Cheon.
1991-02-01
The MIT bag has a sharply edged surface. It seems to be unnatural. Taking vector mesons into account, we discuss effects of a smooth surface of the bag constructed by superposition of the MIT bags with various radii on the baryon magnetic moments. (author). 9 refs, 2 figs, 2 tabs
Concepts, challenges, and successes in modeling thermodynamics of metabolism.
Cannon, William R
2014-01-01
The modeling of the chemical reactions involved in metabolism is a daunting task. Ideally, the modeling of metabolism would use kinetic simulations, but these simulations require knowledge of the thousands of rate constants involved in the reactions. The measurement of rate constants is very labor intensive, and hence rate constants for most enzymatic reactions are not available. Consequently, constraint-based flux modeling has been the method of choice because it does not require the use of the rate constants of the law of mass action. However, this convenience also limits the predictive power of constraint-based approaches in that the law of mass action is used only as a constraint, making it difficult to predict metabolite levels or energy requirements of pathways. An alternative to both of these approaches is to model metabolism using simulations of states rather than simulations of reactions, in which the state is defined as the set of all metabolite counts or concentrations. While kinetic simulations model reactions based on the likelihood of the reaction derived from the law of mass action, states are modeled based on likelihood ratios of mass action. Both approaches provide information on the energy requirements of metabolic reactions and pathways. However, modeling states rather than reactions has the advantage that the parameters needed to model states (chemical potentials) are much easier to determine than the parameters needed to model reactions (rate constants). Herein, we discuss recent results, assumptions, and issues in using simulations of state to model metabolism.
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...
Modeling the thermodynamic response of metallic first walls
International Nuclear Information System (INIS)
Merrill, B.J.; Jones, J.L.
1982-01-01
The first wall material of a fusion device must have a high resistance to the erosion resulting from plasma disruptions. This erosion is a consequence of melting and surface vaporization produced by the energy deposition of the disrupting plasma. Predicting the extent of erosion has been the subject of various investigations, and as a result, the thermal modeling has evolved to include material melting, kinetics of surface evaporation, vaporized material transport, and plasma-vaporized material interactions. The significance of plasma-vapor interaction has yet to be fully resolved. The model presented by Hassanein suggests that the vapor attenuates the plasma ions, thereby shielding the wall surface and reducing the extent of vaporization. The erosion model developed by EG and G Idaho, Inc., has been extended to include a detailed model for plasma-vaporized material interaction. This paper presents the model, as well as predictions for plasma, vaporized material and first wall conditions during a disruption
A thermodynamic model for aqueous solutions of liquid-like density
Energy Technology Data Exchange (ETDEWEB)
Pitzer, K.S.
1987-06-01
The paper describes a model for the prediction of the thermodynamic properties of multicomponent aqueous solutions and discusses its applications. The model was initially developed for solutions near room temperature, but has been found to be applicable to aqueous systems up to 300/sup 0/C or slightly higher. A liquid-like density and relatively small compressibility are assumed. A typical application is the prediction of the equilibrium between an aqueous phase (brine) and one or more solid phases (minerals). (ACR)
Energy Technology Data Exchange (ETDEWEB)
Montiel, Ariadna, E-mail: amontiel@fis.cinvestav.mx [Departamento de Física, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 14-740, 07000 México DF (Mexico); Salzano, Vincenzo, E-mail: vincenzo.salzano@ehu.es [Departamento de Física Teórica e Historia de la Ciencia, Universidad del País Vasco (UPV/EHU), Apdo. 644, E-48080 Bilbao (Spain); Lazkoz, Ruth, E-mail: ruth.lazkoz@ehu.es [Departamento de Física Teórica e Historia de la Ciencia, Universidad del País Vasco (UPV/EHU), Apdo. 644, E-48080 Bilbao (Spain)
2014-06-02
In this work we investigate if a small fraction of quarks and gluons, which escaped hadronization and survived as a uniformly spread perfect fluid, can play the role of both dark matter and dark energy. This fluid, as developed in [1], is characterized by two main parameters: β, related to the amount of quarks and gluons which act as dark matter; and γ, acting as the cosmological constant. We explore the feasibility of this model at cosmological scales using data from type Ia Supernovae (SNeIa), Long Gamma-Ray Bursts (LGRB) and direct observational Hubble data. We find that: (i) in general, β cannot be constrained by SNeIa data nor by LGRB or H(z) data; (ii) γ can be constrained quite well by all three data sets, contributing with ≈78% to the energy–matter content; (iii) when a strong prior on (only) baryonic matter is assumed, the two parameters of the model are constrained successfully.
International Nuclear Information System (INIS)
Montiel, Ariadna; Salzano, Vincenzo; Lazkoz, Ruth
2014-01-01
In this work we investigate if a small fraction of quarks and gluons, which escaped hadronization and survived as a uniformly spread perfect fluid, can play the role of both dark matter and dark energy. This fluid, as developed in [1], is characterized by two main parameters: β, related to the amount of quarks and gluons which act as dark matter; and γ, acting as the cosmological constant. We explore the feasibility of this model at cosmological scales using data from type Ia Supernovae (SNeIa), Long Gamma-Ray Bursts (LGRB) and direct observational Hubble data. We find that: (i) in general, β cannot be constrained by SNeIa data nor by LGRB or H(z) data; (ii) γ can be constrained quite well by all three data sets, contributing with ≈78% to the energy–matter content; (iii) when a strong prior on (only) baryonic matter is assumed, the two parameters of the model are constrained successfully.
Thermodynamically consistent description of criticality in models of correlated electrons
Czech Academy of Sciences Publication Activity Database
Janiš, Václav; Kauch, Anna; Pokorný, Vladislav
2017-01-01
Roč. 95, č. 4 (2017), s. 1-14, č. článku 045108. ISSN 2469-9950 R&D Projects: GA ČR GA15-14259S Institutional support: RVO:68378271 Keywords : conserving approximations * Anderson model * Hubbard model * parquet equations Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.836, year: 2016
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.
Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N
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...
Modeling for thermodynamic activities of components in simulated reprocessing solutions
International Nuclear Information System (INIS)
Sasahira, Akira; Hoshikawa, Tadahiro; Kawamura, Fumio
1992-01-01
Analyses of chemical reactions have been widely carried out for soluble fission products encountered in nuclear fuel reprocessing. For detailed analyses of reactions, a prediction of the activity or activity coefficient for nitric acid, water, and several nitrates of fission products is needed. An idea for the predicted nitric acid activity was presented earlier. The model, designated the hydration model, does not predict the nitrate activity. It did, however, suggest that the activity of water would be a function of nitric acid activity but not the molar fraction of water. If the activities of nitric acid and water are accurately predicted, the activity of the last component, nitrate, can be calculated using the Gibbs-Duhem relation for chemical potentials. Therefore, in this study, the earlier hydration model was modified to evaluate the water activity more accurately. The modified model was experimentally examined in stimulated reprocessing solutions. It is concluded that the modified model was suitable for water activity, but further improvement was needed for the activity evaluation of nitric acid in order to calculate the nitrate activity
A molecular-thermodynamic model for polyelectrolyte solutions
Energy Technology Data Exchange (ETDEWEB)
Jiang, J.; Liu, H.; Hu, Y. [Thermodynamics Research Laboratory, East China University of Science and Technology, Shanghai 200237 (China); Prausnitz, J.M. [Department of Chemical Engineering, University of California, Berkeley, and Chemical Sciences Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720 (United States)
1998-01-01
Polyelectrolyte solutions are modeled as freely tangent-jointed, charged hard-sphere chains and corresponding counterions in a continuum medium with permitivity {var_epsilon}. By adopting the sticky-point model, the Helmholtz function for polyelectrolyte solutions is derived through the r-particle cavity-correlation function (CCF) for chains of sticky, charged hard spheres. The r-CCF is approximated by a product of effective nearest-neighbor two-particle CCFs; these are determined from the hypernetted-chain and mean-spherical closures (HNC/MSA) inside and outside the hard core, respectively, for the integral equation theory for electrolytes. The colligative properties are given as explicit functions of a scaling parameter {Gamma} that can be estimated by a simple iteration procedure. Osmotic pressures, osmotic coefficients, and activity coefficients are calculated for model solutions with various chain lengths. They are in good agreement with molecular simulation and experimental results. {copyright} {ital 1998 American Institute of Physics.}
SAHA-S thermodynamic model of solar plasma
International Nuclear Information System (INIS)
Gryaznov, V.K.; Iosilevskiy, I.L.; Fortov, V.E.; Starostin, A.N.; Roerich, V.K.; Baturin, V.A.; Ayukov, S.V.
2013-01-01
The model SAHA-S based on the chemical picture for the equation of state of the solar plasma is presented. The effects of Coulomb interaction, exchange and diffraction effects, free electron degeneracy, relativistic corrections, radiation pressure contributions are taken into account. The solar model based on SAHA-S taking into account extended element composition and variation of heavy element abundance is represented and discussed. The comparison of the SAHA-S equation of state data for a hydrogen plasma with the results of other models applicable to the description of the solar plasma equation of state and the results obtained with the first principle methods are demonstrated and discussed. (copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
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
International Nuclear Information System (INIS)
Krupka, Kenneth M.; Cantrell, Kirk J.; McGrail, B. Peter
2010-01-01
Permanent storage of anthropogenic CO 2 in deep geologic formations is being considered as a means to reduce the concentration of atmospheric CO 2 and thus its contribution to global climate change. To ensure safe and effective geologic sequestration, numerous studies have been completed of the extent to which the CO 2 migrates within geologic formations and what physical and geochemical changes occur in these formations when CO 2 is injected. Sophisticated, computerized reservoir simulations are used as part of field site and laboratory CO 2 sequestration studies. These simulations use coupled multiphase flow-reactive chemical transport models and/or standalone (i.e., no coupled fluid transport) geochemical models to calculate gas solubility, aqueous complexation, reduction/oxidation (redox), and/or mineral solubility reactions related to CO 2 injection and sequestration. Thermodynamic data are critical inputs to modeling geochemical processes. The adequacy of thermodynamic data for carbonate compounds has been identified as an important data requirement for the successful application of these geochemical reaction models to CO 2 sequestration. A review of thermodynamic data for CO 2 gas and carbonate aqueous species and minerals present in published data compilations and databases used in geochemical reaction models was therefore completed. Published studies that describe mineralogical analyses from CO 2 sequestration field and natural analogue sites and laboratory studies were also reviewed to identify specific carbonate minerals that are important to CO 2 sequestration reactions and therefore require thermodynamic data. The results of the literature review indicated that an extensive thermodynamic database exists for CO 2 and CH 4 gases, carbonate aqueous species, and carbonate minerals. Values of Δ f G 298 o and/or log K r,298 o are available for essentially all of these compounds. However, log K r,T o or heat capacity values at temperatures above 298 K exist
A statistical-thermodynamic model for ordering phenomena in thin film intermetallic structures
International Nuclear Information System (INIS)
Semenova, Olga; Krachler, Regina
2008-01-01
Ordering phenomena in bcc (110) binary thin film intermetallics are studied by a statistical-thermodynamic model. The system is modeled by an Ising approach that includes only nearest-neighbor chemical interactions and is solved in a mean-field approximation. Vacancies and anti-structure atoms are considered on both sublattices. The model describes long-range ordering and simultaneously short-range ordering in the thin film. It is applied to NiAl thin films with B2 structure. Vacancy concentrations, thermodynamic activity profiles and the virtual critical temperature of order-disorder as a function of film composition and thickness are presented. The results point to an important role of vacancies in near-stoichiometric and Ni-rich NiAl thin films
On the ternary Ag – Cu – Ga system: Electromotive force measurement and thermodynamic modeling
International Nuclear Information System (INIS)
Gierlotka, Wojciech; Jendrzejczyk-Handzlik, Dominika; Fitzner, Krzysztof; Handzlik, Piotr
2015-01-01
The ternary silver–copper–gallium system found application as a solder material in jewel crafting and electronics, thus a phase diagram of this system seems to be important tool, which is necessary for a proper application of different alloys. The activity of gallium in liquid phase was determined by electromotive measurement technique and after that the equilibrium diagram of Ag – Cu – Ga was modeled based on available experimental data using Calphad approach. A set of Gibbs energies was found and used for calculation a phase diagram and thermodynamic properties of liquid phase. The experimental data was reproduced well by calculation. - Highlights: • For the first time activity of Ga in liquid Ag – Cu – Ga alloys was measured. • For the first time the ternary Ag – Cu – Ga system was thermodynamically modeled. • Modeled Ag – Cu – Ga system reproduces experimental data well
DEFF Research Database (Denmark)
Nguyen, Tuong-Van; Elmegaard, Brian
2016-01-01
of their performance. However, the thermodynamic models used for this purpose are characterised by different mathematical formulations, ranges of application and levels of accuracy. This may lead to inconsistent results when estimating hydrocarbon properties and assessing the efficiency of a given process. This paper...... are related to the prediction of the energy flows (up to 7%) and to the heat exchanger conductances (up to 11%), and they are not systematic errors. The results illustrate the superiority of using the GERG-2008 model for designing gas processes in real applications, with the aim of reducing their energy use....... They demonstrate as well that particular caution should be exercised when extrapolating the results of the conventional thermodynamic models to the actual conception of the gas liquefaction chain....
International Nuclear Information System (INIS)
Lothenbach, Barbara; Matschei, Thomas; Moeschner, Goeril; Glasser, Fred P.
2008-01-01
The composition of the phase assemblage and the pore solution of Portland cements hydrated between 0 and 60 deg. C were modelled as a function of time and temperature. The results of thermodynamic modelling showed a good agreement with the experimental data gained at 5, 20, and 50 deg. C. At 5 and at 20 deg. C, a similar phase assemblage was calculated to be present, while at approximately 50 deg. C, thermodynamic calculations predicted the conversion of ettringite and monocarbonate to monosulphate. Modelling showed that in Portland cements which have an Al 2 O 3 /SO 3 ratio of > 1.3 (bulk weight), above 50 deg. C monosulphate and monocarbonate are present. In Portland cements which contain less Al (Al 2 O 3 /SO 3 < 1.3), above 50 deg. C monosulphate and small amounts of ettringite are expected to persist. A good correlation between calculated porosity and measured compressive strength was observed
International Nuclear Information System (INIS)
Maevskii, K. K.; Kinelovskii, S. A.
2015-01-01
The numerical results of modeling of shock wave loading of mixtures with the SiO 2 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
Molecular Thermodynamic Modeling of Fluctuation Solution Theory Properties
DEFF Research Database (Denmark)
O’Connell, John P.; Abildskov, Jens
2013-01-01
for densities and gas solubilities, including ionic liquids and complex mixtures such as coal liquids. The approach is especially useful in systems with strong nonidealities. This chapter describes successful application of such modeling to a wide variety of systems treated over several decades and suggests how...
A thermodynamically consistent model of shape-memory alloys
Czech Academy of Sciences Publication Activity Database
Benešová, Barbora
2011-01-01
Roč. 11, č. 1 (2011), s. 355-356 ISSN 1617-7061 R&D Projects: GA ČR GAP201/10/0357 Institutional research plan: CEZ:AV0Z20760514 Keywords : slape memory alloys * model based on relaxation * thermomechanic coupling Subject RIV: BA - General Mathematics http://onlinelibrary.wiley.com/doi/10.1002/pamm.201110169/abstract
International Nuclear Information System (INIS)
Zaghloul, Mofreh R.
2003-01-01
Flibe (2LiF-BeF2) is a molten salt that has been chosen as the coolant and breeding material in many design studies of the inertial confinement fusion (ICF) chamber. Flibe plasmas are to be generated in the ICF chamber in a wide range of temperatures and densities. These plasmas are more complex than the plasma of any single chemical species. Nevertheless, the composition and thermodynamic properties of the resulting flibe plasmas are needed for the gas dynamics calculations and the determination of other design parameters in the ICF chamber. In this paper, a simple consistent model for determining the detailed plasma composition and thermodynamic functions of high-temperature, fully dissociated and partially ionized flibe gas is presented and used to calculate different thermodynamic properties of interest to fusion applications. The computed properties include the average ionization state; kinetic pressure; internal energy; specific heats; adiabatic exponent, as well as the sound speed. The presented results are computed under the assumptions of local thermodynamic equilibrium (LTE) and electro-neutrality. A criterion for the validity of the LTE assumption is presented and applied to the computed results. Other attempts in the literature are assessed with their implied inaccuracies pointed out and discussed
Thermodynamic modeling of the formation and stability of small tin clusters and their ions
International Nuclear Information System (INIS)
Kodlaa, A.; Suliman, A.
2005-01-01
Based on the results of previous quantum-chemical study of electronic structure properties for neutral and single positively and negatively charged thin clusters in the size range of N 2-17 atoms, and on the thermodynamic laws, we have studied the thermodynamic properties of tin clusters and their ions. The characteristic amounts (cohesive enthalpy, formation enthalpy, fragmentation enthalpy, entropy and free enthalpy) for the formation and stability of these clusters at different temperatures were calculated. From the results, which are presented and discussed in this work, one can observe the following: The tin clusters Sn N (N=2-17) and their cations Sn + N and anions Sn - N are formed in the gas phase, and this agrees with experimental results. The clusters Sn 3 and Sn 1 0 are the most stable clusters of all. Here we also, find a correspondence with the results of the experimental studies. Our results go beyond that since we have found Sn 1 5 is also specially stable. By this thermodynamic study we could evaluate approximately the formation and stability of small neutral, single positively and negatively charged tin clusters. It has also allowed us to study the effects of the temperature on the formation and stability of these clusters. The importance of such study is not only what mentioned above, but it is also the first thermodynamic study for modeling the formation and stability of small tin clusters. (author)
Thermal modeling of a hydraulic hybrid vehicle transmission based on thermodynamic analysis
International Nuclear Information System (INIS)
Kwon, Hyukjoon; Sprengel, Michael; Ivantysynova, Monika
2016-01-01
Hybrid vehicles have become a popular alternative to conventional powertrain architectures by offering improved fuel efficiency along with a range of environmental benefits. Hydraulic Hybrid Vehicles (HHV) offer one approach to hybridization with many benefits over competing technologies. Among these benefits are lower component costs, more environmentally friendly construction materials, and the ability to recover a greater quantity of energy during regenerative braking which make HHVs partially well suited to urban environments. In order to further the knowledge base regarding HHVs, this paper explores the thermodynamic characteristics of such a system. A system model is detailed for both the hydraulic and thermal components of a closed circuit hydraulic hybrid transmission following the FTP-72 driving cycle. Among the new techniques proposed in this paper is a novel method for capturing rapid thermal transients. This paper concludes by comparing the results of this model with experimental data gathered on a Hardware-in-the-Loop (HIL) transmission dynamometer possessing the same architecture, components, and driving cycle used within the simulation model. This approach can be used for several applications such as thermal stability analysis of HHVs, optimal thermal management, and analysis of the system's thermodynamic efficiency. - Highlights: • Thermal modeling for HHVs is introduced. • A model for the hydraulic and thermal system is developed for HHVs. • A novel method for capturing rapid thermal transients is proposed. • The thermodynamic system diagram of a series HHV is predicted.
Estimation model for evaporative emissions from gasoline vehicles based on thermodynamics.
Hata, Hiroo; Yamada, Hiroyuki; Kokuryo, Kazuo; Okada, Megumi; Funakubo, Chikage; Tonokura, Kenichi
2018-03-15
In this study, we conducted seven-day diurnal breathing loss (DBL) tests on gasoline vehicles. We propose a model based on the theory of thermodynamics that can represent the experimental results of the current and previous studies. The experiments were performed using 14 physical parameters to determine the dependence of total emissions on temperature, fuel tank fill, and fuel vapor pressure. In most cases, total emissions after an apparent breakthrough were proportional to the difference between minimum and maximum environmental temperatures during the day, fuel tank empty space, and fuel vapor pressure. Volatile organic compounds (VOCs) were measured using a Gas Chromatography Mass Spectrometer and Flame Ionization Detector (GC-MS/FID) to determine the Ozone Formation Potential (OFP) of after-breakthrough gas emitted to the atmosphere. Using the experimental results, we constructed a thermodynamic model for estimating the amount of evaporative emissions after a fully saturated canister breakthrough occurred, and a comparison between the thermodynamic model and previous models was made. Finally, the total annual evaporative emissions and OFP in Japan were determined and compared by each model. Copyright © 2017 Elsevier B.V. All rights reserved.
Thermodynamic Bethe ansatz for boundary sine-Gordon model
International Nuclear Information System (INIS)
Lee, Taejun; Rim, Chaiho
2003-01-01
(R-channel) TBA is elaborated to find the effective central charge dependence on the boundary parameters for the massless boundary sine-Gordon model with the coupling constant (8π)/β 2 =1+λ with λ a positive integer. Numerical analysis of the massless boundary TBA demonstrates that at an appropriate boundary parameter range (cusp point) there exists a singularity crossing phenomena and this effect should be included in TBA to have the right behavior of the effective central charge
Thermodynamic model of binding of flexible bivalent haptens to antibody
Energy Technology Data Exchange (ETDEWEB)
Dembo, M; Goldstein, B
1978-01-01
Studies by Wilder et al. of the binding of Fab' fragments to small haptens have shown that the cross-linking constant (the equilibrium constant for binding an additional Fab' fragment to a hapten-Fab' complex) is strongly dependent on the length of the hapten. We present a simple model for predicting the relationship between the intermolecular cross-linking constant and the monovalent hapten-antibody binding constant. In particular we used the model to obtain the dependence of the cross-linking constant on the length of th hapten, the depth to which the hapten fills th Fab' binding site, and the size of the Fab' fragment. To test the model, we devised expressions which allowed us to analyze the data of Wilder et al. From their data we determined the values of two parameters which we took to be unknown in the theory, the size of the Fab' fragment and the depth to which the hapten fills the Fab' binding site. The values arrived at in this way agreed well with published measurements of these parameters.
Investigating Comfort Temperatures and Heat Transfer in Sleeping Bags
Hill, Trevor; Hill, Lara
2017-01-01
After many years of confusion, thermal performance of sleeping bags has now been quantified and unified using expensive test techniques. Based on Newton's law of cooling, we present a simple inexpensive test and model to check manufacturers' claims on the temperature performance of a range of modern sleeping bags.
International Nuclear Information System (INIS)
Jun, J.H.
1980-01-01
From chapter III to chapter V properties of U(1) monopole are discussed by calculating radiative capture of an electron by a monopole, the scattering cross section of an electron by a dyon, and the bound state properties of the electron-dyon system. The Lipkin-Weisberger-Peshkin difficulty is overcome by an introduction of a small magnetic moment of the electron. In chapter VI, the linear deformation of the Prasad-Sommerfield solution of the t'Hooft Polyakov monopole is discussed, where we found all the deformed solutions analytically. In chapter VII and VIII, the question of a deformed bag and properties of an excited bag are discussed. The excited D-state is mixed with S-state to give the correct value of g/sub A/. Initially, in chapter II, energy ratios for trimuons produced through a heavy-lepton cascade decay are calculated
Multi-zone thermodynamic modelling of spark-ignition engine combustion - An overview
International Nuclear Information System (INIS)
Verhelst, S.; Sheppard, C.G.W.
2009-01-01
'Multi-zone thermodynamic engine model' is a generic term adopted here for the type of model also referred to as quasi-dimensional, two-zone, three-zone, etc.; based on the laws of mass and energy conservation and using a mass burning rate sub-model (as opposed to a prescribed mass burning rate) to predict the in-cylinder pressure and temperature throughout the power cycle. Such models have been used for about three decades and provide valuable tools for rapid evaluation of the influence of key engine parameters. Numerous papers have been published on the development of models of varying complexity and their application. The current work is not intended as a comprehensive review of all these works, but presents an overview of multi-zone thermodynamic models for spark-ignition engines, their pros and cons, the model equations and sub-models used to account for various processes such as turbulent wrinkling, flame development, flame geometry, heat transfer, etc. It is suggested that some past terminology adopted to distinguish combustion models (e.g. 'entrainment' versus 'flamelet') is artificial and confusing; it can also be difficult to compare the different models used. Naturally, different models use varying underlying assumptions; however, the influence of several physical processes has frequently been incorporated into one term, not always well documented or clearly described. The authors propose a unified framework that can be used to compare different sub-models on the same basis, with particular focus on turbulent combustion models.
Atomistic modeling of thermodynamic equilibrium and polymorphism of iron
International Nuclear Information System (INIS)
Lee, Tongsik; Baskes, Michael I; Valone, Steven M; Doll, J D
2012-01-01
We develop two new modified embedded-atom method (MEAM) potentials for elemental iron, intended to reproduce the experimental phase stability with respect to both temperature and pressure. These simple interatomic potentials are fitted to a wide variety of material properties of bcc iron in close agreement with experiments. Numerous defect properties of bcc iron and bulk properties of the two close-packed structures calculated with these models are in reasonable agreement with the available first-principles calculations and experiments. Performance at finite temperatures of these models has also been examined using Monte Carlo simulations. We attempt to reproduce the experimental iron polymorphism at finite temperature by means of free energy computations, similar to the procedure previously pursued by Müller et al (2007 J. Phys.: Condens. Matter 19 326220), and re-examine the adequacy of the conclusion drawn in the study by addressing two critical aspects missing in their analysis: (i) the stability of the hcp structure relative to the bcc and fcc structures and (ii) the compatibility between the temperature and pressure dependences of the phase stability. Using two MEAM potentials, we are able to represent all of the observed structural phase transitions in iron. We discuss that the correct reproductions of the phase stability among three crystal structures of iron with respect to both temperature and pressure are incompatible with each other due to the lack of magnetic effects in this class of empirical interatomic potential models. The MEAM potentials developed in this study correctly predict, in the bcc structure, the self-interstitial in the 〈110〉 orientation to be the most stable configuration, and the screw dislocation to have a non-degenerate core structure, in contrast to many embedded-atom method potentials for bcc iron in the literature. (paper)
Bona Fide Thermodynamic Temperature in Nonequilibrium Kinetic Ising Models
Sastre, Francisco; Dornic, Ivan; Chaté, Hugues
2003-01-01
We show that a nominal temperature can be consistently and uniquely defined everywhere in the phase diagram of large classes of nonequilibrium kinetic Ising spin models. In addition, we confirm the recent proposal that, at critical points, the large-time ``fluctuation-dissipation ratio'' $X_\\infty$ is a universal amplitude ratio and find in particular $X_\\infty \\approx 0.33(2)$ and $X_\\infty = 1/2$ for the magnetization in, respectively, the two-dimensional Ising and voter universality classes.
The effect of anisotropy on the thermodynamics of the interacting holographic dark energy model
Hossienkhani, H.; Jafari, A.; Fayaz, V.; Ramezani, A. H.
2018-02-01
By considering a holographic model for the dark energy in an anisotropic universe, the thermodynamics of a scheme of dark matter and dark energy interaction has been investigated. The results suggest that when holographic dark energy and dark matter evolve separately, each of them remains in thermodynamic equilibrium, therefore the interaction between them may be viewed as a stable thermal fluctuation that brings a logarithmic correction to the equilibrium entropy. Also the relation between the interaction term of the dark components and this thermal fluctuation has been obtained. Additionally, for a cosmological interaction as a free function, the anisotropy effects on the generalized second law of thermodynamics have been studied. By using the latest observational data on the holographic dark energy models as the unification of dark matter and dark energy, the observational constraints have been probed. To do this, we focus on observational determinations of the Hubble expansion rate H( z). Finally, we evaluate the anisotropy effects (although low) on various topics, such as the evolution of the statefinder diagnostic, the distance modulus and the spherical collapse from the holographic dark energy model and compare them with the results of the holographic dark energy of the Friedmann-Robertson-Walker and Λ CDM models.
International Nuclear Information System (INIS)
Hoh, Y.C.
1977-03-01
Chemically based thermodynamic models to predict the distribution coefficients and the separation factors for the liquid--liquid extraction of lanthanides-organophosphorus compounds were developed by assuming that the quotient of the activity coefficients of each species varies slightly with its concentrations, by using aqueous lanthanide or actinide complexes stoichiometric stability constants expressed as its degrees of formation, by making use of the extraction mechanism and the equilibrium constant for the extraction reaction. For a single component system, the thermodynamic model equations which predict the distribution coefficients, are dependent on the free organic concentration, the equilibrated ligand and hydrogen ion concentrations, the degree of formation, and on the extraction mechanism. For a binary component system, the thermodynamic model equation which predicts the separation factors is the same for all cases. This model equation is dependent on the degrees of formation of each species in their binary system and can be used in a ternary component system to predict the separation factors for the solutes relative to each other
Non-leptonic hyperon decays and the chiral meson coupling to bags
International Nuclear Information System (INIS)
Horvat, D.; Tadic, D.
1986-01-01
Hyperon nonleptonic decays have been analyzed using a chiral-bag model instead of the MIT-bag model which was used in earlier analyses. The adopted theoretical formalism allows a step by step comparison between the new and the old approaches. The results are in agreement with the calculation which has used chiral model in its cloudy-bag variant. Chiral-bag model based theoretical predictions are not significantly different from the old MIT-bag model based results. Theory can account for overall gross features of the hyperon nonleptonic decays but not for the fine details like the exact, almost vanishing, value of the A(Σsub(+) + ) amplitude. (orig.)
A new model for thermodynamic analysis on wetting behavior of superhydrophobic surfaces
International Nuclear Information System (INIS)
Zhang Hongyun; Li Wen; Fang Guoping
2012-01-01
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.
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.
Thermodynamics of QCD from Sakai-Sugimoto model
International Nuclear Information System (INIS)
Isono, Hiroshi; Mandal, Gautam; Morita, Takeshi
2015-01-01
Till date, the only consistent description of the deconfinement phase of the Sakai-Sugimoto model appears to be provided by the analysis of http://dx.doi.org/10.1007/JHEP09(2011)073. The current version of the analysis, however, has a subtlety regarding the monodromy of quarks around the Euclidean time circle. In this note, we revisit and resolve this issue by considering the effect of an imaginary baryon chemical potential on quark monodromies. With this ingredient, the proposal of http://dx.doi.org/10.1007/JHEP09(2011)073 for investigating finite temperature QCD using holography is firmly established. Additionally, our technique allows a holographic computation of the free energy as a function of the imaginary chemical potential in the deconfinement phase; we show that our result agrees with the corresponding formula obtained from perturbative QCD, namely the Roberge-Weiss potential.
Network thermodynamic curation of human and yeast genome-scale metabolic models.
Martínez, Verónica S; Quek, Lake-Ee; Nielsen, Lars K
2014-07-15
Genome-scale models are used for an ever-widening range of applications. Although there has been much focus on specifying the stoichiometric matrix, the predictive power of genome-scale models equally depends on reaction directions. Two-thirds of reactions in the two eukaryotic reconstructions Homo sapiens Recon 1 and Yeast 5 are specified as irreversible. However, these specifications are mainly based on biochemical textbooks or on their similarity to other organisms and are rarely underpinned by detailed thermodynamic analysis. In this study, a to our knowledge new workflow combining network-embedded thermodynamic and flux variability analysis was used to evaluate existing irreversibility constraints in Recon 1 and Yeast 5 and to identify new ones. A total of 27 and 16 new irreversible reactions were identified in Recon 1 and Yeast 5, respectively, whereas only four reactions were found with directions incorrectly specified against thermodynamics (three in Yeast 5 and one in Recon 1). The workflow further identified for both models several isolated internal loops that require further curation. The framework also highlighted the need for substrate channeling (in human) and ATP hydrolysis (in yeast) for the essential reaction catalyzed by phosphoribosylaminoimidazole carboxylase in purine metabolism. Finally, the framework highlighted differences in proline metabolism between yeast (cytosolic anabolism and mitochondrial catabolism) and humans (exclusively mitochondrial metabolism). We conclude that network-embedded thermodynamics facilitates the specification and validation of irreversibility constraints in compartmentalized metabolic models, at the same time providing further insight into network properties. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.
Litt, Jonathan S. (Compiler)
2018-01-01
NASA Glenn Research Center hosted a Users' Workshop on the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS) on August 21, 2017. The objective of this workshop was to update the user community on the latest features of T-MATS, and to provide a forum to present work performed using T-MATS. Presentations highlighted creative applications and the development of new features and libraries, and emphasized the flexibility and simulation power of T-MATS.
Application of the Thomas-Fermi statistical model to the thermodynamics of high density matter
International Nuclear Information System (INIS)
Martin, R.
1977-01-01
The Thomas-Fermi statistical model, from the N-body point of view is used in order to have systematic corrections to the T-Fermi's equation. Approximate calculus methods are found from analytic study of the T-Fermi's equation for non zero temperature. T-Fermi's 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) [es
International Nuclear Information System (INIS)
Minelli, Matteo; Doghieri, Ferruccio
2014-01-01
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
A thermodynamical model for stress-fiber organization in contractile cells
Foucard, Louis; Vernerey, Franck J.
2012-01-01
Cell mechanical adaptivity to external stimuli is vital to many of its biological functions. A critical question is therefore to understand the formation and organization of the stress fibers from which emerge the cell’s mechanical properties. By accounting for the mechanical aspects and the viscoelastic behavior of stress fibers, we here propose a thermodynamic model to predict the formation and orientation of stress fibers in contractile cells subjected to constant or cyclic stretch and dif...
Thermodynamic model for the elastic form factor in diffraction scattering of protons
International Nuclear Information System (INIS)
Grashin, A.F.; Evstratenko, A.S.; Lepeshkin, M.V.
1988-01-01
An explicit expression is obtained for the differential pp(p-bar)-scattering cross section in the diffraction-cone region by employing the thermodynamic model for the elastic form factor previously proposed in Ref. 4. Data for the energy region 16.3≤(s)/sup 1/2/ ≤546 GeV have been analyzed and significant deviations have been discovered from the commonly used approximations in the form of linear or quadratic exponentials
Application of the Thomas-Fermi statistical model to the thermodynamics of high density matter
International Nuclear Information System (INIS)
Martin, R.
1977-01-01
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
Thermodynamic modeling of phase relations and metasomatism in shear zones
Goncalves, P.; Oliot, E.; Marquer, D.
2009-04-01
Ductile shear zones have been recognized for a long time as privileged sites of intense fluid-rock interactions in the crust. In most cases they induce focused changes in mineralogy and bulk chemical composition (metasomatism) which in turn may control the deformation and fluid-migration processes. Therefore understanding these processes requires in a first step to be able to model phase relations in such open system. In this contribution, emphasizes in placed on metasomatic aspects of the problem. Indeed , in many ductile shear zones reported in metagranites, deformation and fluid-rock interactions are associated with gain in MgO and losses of CaO and Na2O (K2O is also a mobile component but it can be either gained or lost). Although the mineralogical consequences of this so-called Mg-metasomatism are well-documented (replacement of K-feldspar into phengite, breakdown of plagioclase into ab + ep, crystallization of chlorite), the origin of this coupled mass-transfer is still unknown. We have performed a forward modeling of phase relationships using petrogenetic grids and pseudosections that consider variations in chemical potential (μ) of the mobile elements (MgO, CaO, Na2O). Chemical potential gradients being the driving force of mass transfer, μ-μ diagrams are the most appropriate diagrams to model open systems where fluid-rock interactions are prominent. Chemical potential diagrams are equivalent to activity diagrams but our approach differs from previous work because (1) solid solutions are taken into account (2) phase relations are modeled in a more realistic chemical system (Na2O-CaO-K2O-FeO-MgO-Al2O3-SiO2-H2O) and (3) the use of pseudosections allows to predict changes of the mineralogy (modes, composition) for the specific bulk composition studied. A particular attention is paid to the relationships between component concentrations and chemical potentials, which is not obvious in multi-component system. The studied shear zone is located in the Grimsel
Thermodynamical modeling of nuclear glasses: coexistence of amorphous phases
International Nuclear Information System (INIS)
Adjanor, G.
2007-11-01
Investigating the stability of borosilicate glasses used in the nuclear industry with respect to phase separation requires to estimate the Gibbs free energies of the various phases appearing in the material. In simulation, using current computational resources, a direct state-sampling of a glassy system with respect to its ensemble statistics is not ergodic and the estimated ensemble averages are not reliable. Our approach consists in generating, at a given cooling rate, a series of quenches, or paths connecting states of the liquid to states of the glass, and then in taking into account the probability to generate the paths leading to the different glassy states in ensembles averages. In this way, we introduce a path ensemble formalism and calculate a Landau free energy associated to a glassy meta-basin. This method was validated by accurately mapping the free energy landscape of a 38-atom glassy cluster. We then applied this approach to the calculation of the Gibbs free energies of binary amorphous Lennard-Jones alloys, and checked the correlation between the observed tendencies to order or to phase separate and the computed Gibbs free energies. We finally computed the driving force to phase separation in a simplified three-oxide nuclear glass modeled by a Born-Mayer-Huggins potential that includes a three-body term, and we compared the estimated quantities to the available experimental data. (author)
Directory of Open Access Journals (Sweden)
Wei Wang
2013-01-01
Full Text Available The precipitation of wax/solid paraffin during production, transportation, and processing of crude oil is a serious problem. It is essential to have a reliable model to predict the wax appearance temperature and the amount of solid precipitated at different conditions. This paper presents a work to predict the solid precipitation based on solid-liquid equilibrium with regular solution-molecular thermodynamic theory and characterization of the crude oil plus fraction. Due to the differences of solubility characteristics between solid and liquid phase, the solubility parameters of liquid and solid phase are calculated by a modified model. The heat capacity change between solid and liquid phase is considered and estimated in the thermodynamic model. An activity coefficient based thermodynamic method combined with two characteristic methods to calculate wax precipitation in crude oil, especially heavy oil, has been tested with experimental data. The results show that the wax appearance temperature and the amount of weight precipitated can be predicted well with the experimental data.
Thermodynamic data base needs for modeling studies of the Yucca Mountain project
International Nuclear Information System (INIS)
Palmer, C.E.A.; Silva, R.J.; Bucher, J.J.
1996-01-01
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
Liquidus Projection and Thermodynamic Modeling of a Sn-Ag-Zn System
Chen, Sinn-wen; Chiu, Wan-ting; Gierlotka, Wojciech; Chang, Jui-shen; Wang, Chao-hong
2017-12-01
Sn-Ag-Zn alloys are promising Pb-free solders. In this study, the Sn-Ag-Zn liquidus projection was determined, and the Sn-Ag-Zn thermodynamic modeling was developed. Various Sn-Ag-Zn alloys were prepared. Their as-cast microstructures and primary solidification phases were examined. The invariant reaction temperatures of the ternary Sn-Ag-Zn system were determined. The liquidus projection of the Sn-Ag-Zn ternary system was constructed. It was found that the Sn-Ag-Zn ternary system has eight primary solidification phases: ɛ2-AgZn3, γ-Ag5Zn8, β-AgZn, ζ-Ag4Sn, (Ag), ɛ1-Ag3Sn, β-(Sn) and (Zn) phases. There are eight ternary invariant reactions, and the liquid + (Ag) = β-AgZn + ζ-Ag4Sn reaction is of the highest temperature at 935.5 K. Thermodynamic modeling of the ternary Sn-Ag-Zn system was also carried out in this study based on the thermodynamic models of the three constituent binary systems and the experimentally determined liquidus projection. The liquidus projection and the isothermal sections are calculated. The calculated and experimentally determined liquidus projections are in good agreement.
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.
International Nuclear Information System (INIS)
Cascella, Franco; Sorin, Mikhail; Formosa, Fabien; Teyssedou, Alberto
2017-01-01
Highlights: • A model based on the electrical analogy theory has been developed to predict the operation of a Stirling engine. • The models takes into account the continuity, the momentum and the energy conservation equations. • The model predicts the operating conditions of the RE100 Free piston Stirling engine. • The model is sensible to the modeling of the effects of the machine load. - Abstract: The Stirling engines are inherently efficient; their thermodynamic cycles reach the Carnot efficiency. These technologies are suitable to operate under any low temperature difference between the hot and the cold sources. For these reasons, these engines can be considered as reliable power conversion systems to promote the conversion of low-grade waste heat generated by industrial plants. The need of a model to predict the behavior of these engines is of primary importance. Nevertheless, a great difficulty is encountered in developing such a model since it is not simple to take into account coupled thermodynamic and dynamic effects. This is the main reason why several models make use of electrical analogies to describe Stirling engines (in particular, free-piston machines): by assuming the pressure equivalent to a voltage and the flow rate to an electrical current, a coupled dynamic-thermodynamic analysis of the engine can be performed. In this paper, an electrical circuit whose behavior is equivalent to that of the engine is derived from the electrical analogy theory. To this aim, we propose an electrical analogy model based on the three conservation laws (mass, momentum and energy). Since limited experimental information is available in the open literature, the results obtained with the proposed model are compared with the experimental data collected at the NASA Lewis Research center for a free-piston Stirling engine i.e., the RE-1000 engine.
Decreasing Kd uncertainties through the application of thermodynamic sorption models
International Nuclear Information System (INIS)
Domènech, Cristina; García, David; Pękala, Marek
2015-01-01
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 (K d ) 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 K d approach lends itself to probabilistic calculations required by Performance Assessment (PA) calculations. However, it is widely recognised that K d values derived from laboratory experiments generally have a narrow field of validity, and that the uncertainty of the K d outside this field increases significantly. Mechanistic multicomponent geochemical simulators can be used to calculate K d 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 K d 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 K d 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 K d values. Moreover, the presented approach could be relatively easily implemented in existing codes to represent the influence of temporal and spatial changes in
Yang, T.; Lee, C.
2017-12-01
The biases in the Global Circulation Models (GCMs) are crucial for understanding future climate changes. Currently, most bias correction methodologies suffer from the assumption that model bias is stationary. This paper provides a non-stationary bias correction model, termed Residual-based Bagging Tree (RBT) model, to reduce simulation biases and to quantify the contributions of single models. Specifically, the proposed model estimates the residuals between individual models and observations, and takes the differences between observations and the ensemble mean into consideration during the model training process. A case study is conducted for 10 major river basins in Mainland China during different seasons. Results show that the proposed model is capable of providing accurate and stable predictions while including the non-stationarities into the modeling framework. Significant reductions in both bias and root mean squared error are achieved with the proposed RBT model, especially for the central and western parts of China. The proposed RBT model has consistently better performance in reducing biases when compared to the raw ensemble mean, the ensemble mean with simple additive bias correction, and the single best model for different seasons. Furthermore, the contribution of each single GCM in reducing the overall bias is quantified. The single model importance varies between 3.1% and 7.2%. For different future scenarios (RCP 2.6, RCP 4.5, and RCP 8.5), the results from RBT model suggest temperature increases of 1.44 ºC, 2.59 ºC, and 4.71 ºC by the end of the century, respectively, when compared to the average temperature during 1970 - 1999.
International Nuclear Information System (INIS)
Nguyen, Tuong-Van; Elmegaard, Brian
2016-01-01
Highlights: • Six thermodynamic models used for evaluating gas liquefaction systems are compared. • Three gas liquefaction systems are modelled, assessed and optimised for each equation of state. • The predictions of thermophysical properties and energy flows are significantly different. • The GERG-2008 model is the only consistent one, while cubic, virial and statistical equations are unsatisfying. - Abstract: Natural gas liquefaction systems are based on refrigeration cycles – they consist of the same operations such as heat exchange, compression and expansion, but they have different layouts, components and working fluids. The design of these systems requires a preliminary simulation and evaluation of their performance. However, the thermodynamic models used for this purpose are characterised by different mathematical formulations, ranges of application and levels of accuracy. This may lead to inconsistent results when estimating hydrocarbon properties and assessing the efficiency of a given process. This paper presents a thorough comparison of six equations of state widely used in the academia and industry, including the GERG-2008 model, which has recently been adopted as an ISO standard for natural gases. These models are used to (i) estimate the thermophysical properties of a Danish natural gas, (ii) simulate, and (iii) optimise liquefaction systems. Three case studies are considered: a cascade layout with three pure refrigerants, a single mixed-refrigerant unit, and an expander-based configuration. Significant deviations are found between all property models, and in all case studies. The main discrepancies are related to the prediction of the energy flows (up to 7%) and to the heat exchanger conductances (up to 11%), and they are not systematic errors. The results illustrate the superiority of using the GERG-2008 model for designing gas processes in real applications, with the aim of reducing their energy use. They demonstrate as well that
Thermodynamic Modelling of Fe-Cr-Ni-Spinel Formation at the Light-Water Reactor Conditions
International Nuclear Information System (INIS)
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 2 by incremental additions of O 2 in H 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 phase, maintaining
Thermal effect on water retention curve of bentonite: experiment and thermodynamic modeling
International Nuclear Information System (INIS)
Qin Bing; Chen Zhenghai; Sun Faxin; Liu Yuemiao; Wang Ju
2012-01-01
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)
A new thermodynamic model of energetic molten fuel-coolant interactions
International Nuclear Information System (INIS)
Hall, A.N.
1987-01-01
A new thermodynamic model of energetic molten fuel-coolant interactions is presented, in which the response of fluid around the interaction zone is treated explicitly. By assuming that this fluid is compressed reversibly and adiabatically, a qualified lower limit to the efficiency of conversion of thermal energy to mechanical work is obtained. A detailed comparison of the model predictions with the results of the SUW series of experiments at AEE Winfrith is made. The predicted efficiencies are found to be in close agreement with those determined experimentally. Model predictions for a system of infinite volume are also presented. (author)
Directory of Open Access Journals (Sweden)
Stuart P Wilson
2017-01-01
Full Text Available A thermodynamic model of thermoregulatory huddling interactions between endotherms is developed. The model is presented as a Monte Carlo algorithm in which animals are iteratively exchanged between groups, with a probability of exchanging groups defined in terms of the temperature of the environment and the body temperatures of the animals. The temperature-dependent exchange of animals between groups is shown to reproduce a second-order critical phase transition, i.e., a smooth switch to huddling when the environment gets colder, as measured in recent experiments. A peak in the rate at which group sizes change, referred to as pup flow, is predicted at the critical temperature of the phase transition, consistent with a thermodynamic description of huddling, and with a description of the huddle as a self-organising system. The model was subjected to a simple evolutionary procedure, by iteratively substituting the physiologies of individuals that fail to balance the costs of thermoregulation (by huddling in groups with the costs of thermogenesis (by contributing heat. The resulting tension between cooperative and competitive interactions was found to generate a phenomenon called self-organised criticality, as evidenced by the emergence of avalanches in fitness that propagate across many generations. The emergence of avalanches reveals how huddling can introduce correlations in fitness between individuals and thereby constrain evolutionary dynamics. Finally, a full agent-based model of huddling interactions is also shown to generate criticality when subjected to the same evolutionary pressures. The agent-based model is related to the Monte Carlo model in the way that a Vicsek model is related to an Ising model in statistical physics. Huddling therefore presents an opportunity to use thermodynamic theory to study an emergent adaptive animal behaviour. In more general terms, huddling is proposed as an ideal system for investigating the interaction
A re-examination of thermodynamic modelling of U-Ru binary phase diagram
Energy Technology Data Exchange (ETDEWEB)
Wang, L.C.; Kaye, M.H., E-mail: matthew.kaye@uoit.ca [University of Ontario Institute of Technology, Oshawa, ON (Canada)
2015-07-01
Ruthenium (Ru) is one of the more abundant fission products (FPs) both in fast breeder reactors and thermal reactors. Post irradiation examinations (PIE) show that both 'the white metallic phase' (MoTc-Ru-Rh-Pd) and 'the other metallic phase' (U(Pd-Rh-Ru)3) are present in spent nuclear fuels. To describe this quaternary system, binary subsystems of uranium (U) with Pd, Rh, and Ru are necessary. Presently, only the U-Ru system has been thermodynamically described but with some problems. As part of research on U-Ru-Rh-Pd quaternary system, an improved consistent thermodynamic model describing the U-Ru binary phase diagram has been obtained. (author)
International Nuclear Information System (INIS)
Qin Shaojin; Yu Lu.
1996-03-01
The critical exponent of the momentum distribution near k F , 3k F and 5k F are studied numerically for one-dimensional U → ∞ Hubbard model, using finite size systems and extrapolating them to the thermodynamic limit. Results at k F agree with earlier calculations, while at 3k F exponents less than 1 are obtained for finite size systems with extrapolation to 1 (regular behaviour) in the thermodynamic limit, in contrast to earlier analytic prediction 9/8. The distribution is regular at 5k F even for finite systems. The singularity near 3k F is interpreted as due to low energy excitations near 3k F in finite systems. (author). 18 refs, 4 figs, 1 tab
Mass transfer and thermodynamic modeling of carbon dioxide absorption into MEA aqueous solution
Directory of Open Access Journals (Sweden)
Ghaemi Ahad
2017-09-01
Full Text Available In this research, thermodynamic and absorption rate of carbon dioxide in monoethanolamine (MEA solution was investigated. A correlation based on both liquid and a gas phase variable for carbon dioxide absorption rate was presented using the π-Buckingham theorem. The correlation was constructed based on dimensionless numbers, including carbon dioxide loading, carbon dioxide partial pressure, film parameter and the ratio of liquid phase film thickness and gas phase film thickness. The film parameter is used to apply the effect of chemical reactions on absorption rate. A thermodynamic model based on the extended-UNIQUAC equations for the activity coefficients coupled with the Virial equation of state for representing the non-ideality of the vapor phase was used to predict the CO2 solubility in the CO2-MEA-H2O system. The average absolute error of the results for the correlation was 6.4%, which indicates the accuracy of the proposed correlation.
Application of thermodynamics and Wagner model on two problems in continuous hot-dip galvanizing
Energy Technology Data Exchange (ETDEWEB)
Liu Huachu; He Yanlin [School of Material Science and Engineering, Shanghai University, No.149 Yanchang Road Shanghai 200072 (China); Li Lin, E-mail: liling@shu.edu.cn [School of Material Science and Engineering, Shanghai University, No.149 Yanchang Road Shanghai 200072 (China)
2009-12-15
Firstly in this paper, the influence of H{sub 2} and water vapor content on selective oxidation occurred in continuous hot-dip galvanizing has been studied by thermodynamics and Wagner model, then, the Gibbs energy of each possible aluminothermic reducing reaction in zinc bath was calculated in order to judge the possibility of these reactions. It was found that oxides' amounts and oxidation type were greatly related to the H{sub 2} and water content in the annealing atmosphere. And from the view of thermodynamics, surface oxides (MnO, Cr{sub 2}O{sub 3}, SiO{sub 2} etc.) can be reduced by the effective Al in Zn bath.
International Nuclear Information System (INIS)
Dufour, C.; Toulemonde, M.; Paumier, E.; Lesellier de Chezelles, B.; Delignon, V.
1991-01-01
Latent tracks have been observed in amorphous semi-conductors after heavy ion irradiation in the electronic stopping power regime. A transient thermodynamic model is developed including energy diffusion on the electron gas and on the atomic lattice and energy exchange between these two systems. A set of two non linear differential equations is solved numerically in cylindrical geometry in order to predict the radii of the latent tracks observed in amorphous germanium and silicon. A good agreement is obtained for the two materials using the same set of input parameters for the energy diffusion on the electronic system and the same coupling constant for the energy exchange between electron and lattice atoms despite the large differences in the macroscopic lattice thermodynamical parameters of the two materials
Thermodynamic model of a diesel engine to work with gas produced from biomass gasification
International Nuclear Information System (INIS)
Lesme Jaén, René; Silva Jardines, Fernando; Rodríguez Ortíz, Leandro Alexei; García Faure, Luis Gerónimo; Peralta Campos, Leonel Grave de; Oliva Ruiz, Luis; Iglesias Vaillant, Yunier
2017-01-01
The poor gas, obtained from the gasification of the biomass with air, has a high content of volatile substances, high stability to the ignition and can be used in internal combustion engines. In the present work the results of a thermodynamic model for a Diesel engine AshokLeyland, installed in 'El Brujo' sawmill of the Gran Piedra Baconao Forestry Company of Santiago de Cuba. From the composition and the combustion equation of the poor gas, the thermodynamic cycle calculation and the energy balance of the engine for different loads. Cycle parameters, fuel air ratio, CO2 emissions, engine power and performance were determined. As the main result of the work, the engine had an effective efficiency of 22.3%, consumed 3605.5 grams of fuel / KWh and emits 2055 grams of CO2 / kWh. (author)
Signatures of non-Abelian anyons in the thermodynamics of an interacting fermion model
Borcherding, Daniel; Frahm, Holger
2018-05-01
The contribution of anyonic degrees of freedom emerging in the non-Abelian spin sector of a one-dimensional system of interacting fermions carrying both spin and SU(N f ) orbital degrees of freedom to the thermodynamic properties of the latter is studied based on the exact solution of the model. For sufficiently small temperatures and magnetic fields the anyons appear as zero energy modes localized at the massive kink excitations (Tsvelik 2014 Phys. Rev. Lett. 113 066401). From their quantum dimension they are identified as spin- anyons. The density of kinks (and anyons) can be controlled by an external magnetic field leading to the formation of a collective state of these anyons described by a parafermion conformal field theory for large fields. Based on the numerical analysis of the thermodynamic Bethe ansatz equations we propose a phase diagram for the anyonic modes.
Characterization and modelling of the thermodynamic behavior of SFR fuel under irradiation
International Nuclear Information System (INIS)
Pham-Thi, Tam-Ngoc
2014-01-01
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) [fr
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...... sublattice and a hexagonal nitrogen sublattice formed by octahedral interstices of the Fe sublattice [1]. Two ground-state structures have been proposed for the ordered arrangement of the N atoms on their own sublattice [1], which were shown to be thermodynamically favourable [2]: configuration A for Fe2N1...... investigated with X-ray diffraction (XRD) and Mössbauer spectroscopy. A thermodynamic model accounting for the two configurations of LRO of the N atoms [2,3] was fitted to the N-absorption isotherm at 723 K and resulted in the occupancies of the sites of the nitrogen sublattice. A miscibility gap between...
A thermodynamic model for the attack behaviour in stainless steel clad oxide fuel pins
International Nuclear Information System (INIS)
Goetzmann, O.
1979-01-01
So far, post irradiation examination of burnt fuel pins has not revealed a clear cut picture of the cladding attack situation. For seemingly same conditions sometimes attack occurs, sometimes not. This model tries to depict the reaction possibilities along the inner cladding wall on the basis of thermodynamic facts in the fuel pin. It shows how the thermodynamic driving force for attack changes along the fuel column, and with different initial and operational conditions. Two criteria for attack are postulated: attack as a result of the direct reaction of reactive elements with cladding components; and attack as a result of the action of a special agent (CsOH). In defining a reaction potenial the oxygen potential, the temperature conditions (cladding temperature and fuel surface temperature), and the fission products are involved. For the determination of the oxygen potential at the cladding, three models for the redistribution of oxygen across the fuel/clad gap are offered. The effect of various parameters, like rod power, gap conductance, oxygen potential, inner wall temperature, on the thermodynamic potential for attack is analysed. (Auth.)
DEFF Research Database (Denmark)
Herslund, Peter Jørgensen; Daraboina, Nagu; Thomsen, Kaj
2014-01-01
This work documents both experimental data, and by thermodynamic modelling, the synergistic effect occurring in promoted carbon dioxide hydrate systems at the simultaneous presence of tetrahydrofuran and cyclopentane.Cyclopentane has previously been considered a reference among gas hydrate promot...
International Nuclear Information System (INIS)
Ohno, M.; Kozlov, A.; Arroyave, R.; Liu, Z.K.; Schmid-Fetzer, R.
2006-01-01
The thermodynamic model of the Ca-Sn system was obtained, utilizing the first-principles total energies and heat capacities calculated from 0 K to the melting points of the major phases. Since the first-principles result for the formation energy of the dominating Ca 2 Sn intermetallic phase is drastically different from the reported experimental data, we performed two types of thermodynamic modeling: one based on the first-principles output and the other based on the experimental data. In the former modeling, the Gibbs energies of the intermetallic compounds were fully quantified from the first-principles finite temperature properties and the superiority of the former thermodynamic description is demonstrated. It is shown that it is the combination of finite temperature first-principle calculations and the Calphad modeling tool that provides a sound basis for identifying and deciding on conflicting key thermodynamic data in the Ca-Sn system
Acoustic Multipurpose Cargo Transfer Bag
Baccus, Shelley
2015-01-01
The Logistics Reduction (LR) project within the Advanced Exploration Systems (AES) program is tasked with reducing logistical mass and repurposing logistical items. Multipurpose Cargo Transfer Bags (MCTB) are designed to be the same external volume as a regular cargo transfer bag, the common logistics carrier for the International Space Station. After use as a cargo bag, the MCTB can be unzipped and unfolded to be reused. This Acoustic MCTBs transform into acoustic blankets after the initial logistics carrying objective is complete.
Experimental investigation and thermodynamic modeling of the Ga–Zr system
Energy Technology Data Exchange (ETDEWEB)
Luo, Wei [School of Material Science and Engineering, Central South University, Changsha, Hunan 410083 (China); State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083 (China); Liu, Shuhong, E-mail: shhliu@csu.edu.cn [School of Material Science and Engineering, Central South University, Changsha, Hunan 410083 (China); Tang, Ying [School of Material Science and Engineering, Central South University, Changsha, Hunan 410083 (China); Yin, Ming [Thermal Processing Technology Center, Illinois Institute of Technology (IIT), 10 West 32nd Street, Chicago, IL 60616 (United States); Sundman, Bosse [INSTN, CEA Saclay, 91191 Gif-sur-Yvette Cedex (France); Du, Yong [School of Material Science and Engineering, Central South University, Changsha, Hunan 410083 (China); Nash, Philip [Thermal Processing Technology Center, Illinois Institute of Technology (IIT), 10 West 32nd Street, Chicago, IL 60616 (United States); Tao, Huijin [State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083 (China)
2014-02-25
Highlights: • Phase equilibria of the Ga–Zr system were investigated by experiment. • Δ{sub f}Hs for intermetallic compounds were computed via first–principles calculations. • The enthalpy of formation at 298 K for αGaZr was measured by calorimetry. • A set of self-consistent thermodynamic parameters was obtained. -- Abstract: Phase equilibria of the Ga–Zr system were investigated by experiment and thermodynamic modeling. In the experimental part, eleven alloys were prepared by melting the pure elements and annealed. Both the as-cast and annealed samples were analyzed by X-ray diffraction, optical microscopy, and scanning electron microscope. The annealed alloys were investigated by differential thermal analysis and electron probe microanalysis. In order to assist the thermodynamic modeling, the enthalpies of formation at 0 K for the GaZr{sub 2}, Ga{sub 3}Zr{sub 5}, Ga{sub 2}Zr{sub 3}, Ga{sub 4}Zr{sub 5}, αGaZr, Ga{sub 3}Zr{sub 2}, Ga{sub 5}Zr{sub 3}, Ga{sub 2}Zr and Ga{sub 3}Zr phases were computed via first-principles calculations. The enthalpy of formation at 298 K for the αGaZr was measured by high temperature reaction calorimetry. Based on the experimental phase diagram data from the present work and the literature as well as the present first-principles calculations, the Ga–Zr system was critically assessed by means of CALPHAD approach. The calculated phase diagram and thermodynamic properties agree well with the available experimental data.
International Nuclear Information System (INIS)
Grach, I.L.; Shmatkov, M.Zh.
1983-01-01
The circular polarization Psub(γ) of γ-quanta radiated in the capture of polarized neutrons by protons is calculated The contribution of the M1 and E2 radiation of nucleons to Psub(γ) is found using the accurate wave functions of the continuous spectrum. The contribution of the six-quark bag to the polarization Psub(γ) is determined. The value of Psub(γ) is related to the admixture of the 6q-bag in the deuteron. Experimental value of Psub(γ) corresponds to small (< or approximately 0.7%) admixture of the bag
DEFF Research Database (Denmark)
2015-01-01
efterhånden ses på dem. Vejr og vind har gennem tiderne sat deres præg på de enestående mindesmærker. Og de mange turister, der hvert år besøger monumentområder, kommer også helt tæt på mindesmærkerne. Så tæt at Haralds sten udsættes for et alvorligt graffitihærværk i 2011. Se med i filmen ”Runer bag ruder...
International Nuclear Information System (INIS)
Fang Zheng; Qiu Guanzhou
2007-01-01
A metallic solution model with adjustable parameter k has been developed to predict thermodynamic properties of ternary systems from those of its constituent three binaries. In the present model, the excess Gibbs free energy for a ternary mixture is expressed as a weighted probability sum of those of binaries and the k value is determined based on an assumption that the ternary interaction generally strengthens the mixing effects for metallic solutions with weak interaction, making the Gibbs free energy of mixing of the ternary system more negative than that before considering the interaction. This point is never considered in the models currently reported, where the only difference in a geometrical definition of molar values of components is considered that do not involve thermodynamic principles but are completely empirical. The current model describes the results of experiments very well, and by adjusting the k value also agrees with those from models used widely in the literature. Three ternary systems, Mg-Cu-Ni, Zn-In-Cd, and Cd-Bi-Pb are recalculated to demonstrate the method of determining k and the precision of the model. The results of the calculations, especially those in Mg-Cu-Ni system, are better than those predicted by the current models in the literature
International Nuclear Information System (INIS)
Hwang, Jeong Ui; Jang, Jong Jae; Jee, Jong Gi
1987-01-01
The contents of this book are thermodynamics on the law of thermodynamics, classical thermodynamics and molecule thermodynamics, basics of molecule thermodynamics, molecule and assembly partition function, molecule partition function, classical molecule partition function, thermodynamics function for ideal assembly in fixed system, thermodynamics function for ideal assembly in running system, Maxwell-Boltzmann's law of distribution, chemical equilibrium like calculation of equilibrium constant and theory of absolute reaction rate.
Expansion of thermodynamic model of solute permeation through reverse osmosis membrane
International Nuclear Information System (INIS)
Nishimaki, Kenzo; Koyama, Akio
1994-01-01
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)
International Nuclear Information System (INIS)
Huang Mingxin; Rivera-Diaz-del-Castillo, Pedro E J; Zwaag, Sybrand van der; Bouaziz, Olivier
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 there is a transitional strain rate (∼ 10 4 s -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 -5 to 10 6 s -1 showing good agreement with experimental results.
Directory of Open Access Journals (Sweden)
Magda Waldemar
2017-12-01
Full Text Available This paper deals with mathematical modelling of a seabed layer in the thermodynamic analysis of a submarine pipeline buried in seabed sediments. The existing seabed soil models: a “soil ring” and a semi-infinite soil layer are discussed in a comparative analysis of the shape factor of a surrounding soil layer. The meaning of differences in the heat transfer coefficient of a soil layer is illustrated based on a computational example of the longitudinal temperaturę profile of a -kilometer long crude oil pipeline buried in seabed sediments.
Thermodynamic curvature for a two-parameter spin model with frustration.
Ruppeiner, George; Bellucci, Stefano
2015-01-01
Microscopic models of realistic thermodynamic systems usually involve a number of parameters, not all of equal macroscopic relevance. We examine a decorated (1+3) Ising spin chain containing two microscopic parameters: a stiff parameter K mediating the long-range interactions, and a sloppy J operating within local spin groups. We show that K dominates the macroscopic behavior, with varying J having only a weak effect, except in regions where J brings about transitions between phases through its conditioning of the local spin groups with which K interacts. We calculate the heat capacity C(H), the magnetic susceptibility χ(T), and the thermodynamic curvature R. For large |J/K|, we identify four magnetic phases: ferromagnetic, antiferromagnetic, and two ferrimagnetic, according to the signs of K and J. We argue that for characterizing these phases, the strongest picture is offered by the thermodynamic geometric invariant R, proportional to the correlation length ξ. This picture has correspondences to other cases, such as fluids.
A thermodynamic/mass-transport model for the release of ruthenium from irradiated fuel
International Nuclear Information System (INIS)
Garisto, F.; Iglesias, F.C.; Hunt, C.E.L.
1990-01-01
Some postulated nuclear reactor accidents lead to fuel failures and hence release of fission products into the primary heat transport system (PHTS). To determine the consequences of such accidents, it is important to understand the behavior of fission products both in the PHTS and in the reactor containment building. Ruthenium metal has a high boiling point and is nonvolatile under reducing conditions. However, under oxidizing conditions ruthenium can form volatile oxides at relatively low temperatures and, hence, could escape from failed fuel and enter the containment building. The ruthenium radioisotope Ru-106 presents a potentially significant health risk if it is released outside the reactor containment building. Consequently, it is important to understand the behavior of ruthenium during a nuclear reactor accident. The authors review the thermodynamic behavior of ruthenium at high temperatures. The qualitative behavior of ruthenium, predicted using thermodynamic calculations, is then compared with experimental results from the Chalk River Nuclear Laboratories (CRNL). Finally, a simple thermodynamic/mass-transport model is proposed to explain the release behavior of ruthenium in a steam atmosphere
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
Thermodynamic and kinetics models of hydrogen absorption bound to phase transformations
International Nuclear Information System (INIS)
Gondor, G.; Lexcellent, Ch.
2007-01-01
In order to design hydrogen gaseous pressure tanks, the absorption (desorption) of hydrogen has to be described and modelled. The equilibrium state can be described by the 'H 2 gas pressure - H 2 composition in the intermetallic compounds - isotherms' (PCI) curves. Several models of PCI curves already exist. At the beginning of the absorption, the hydrogen atoms and the intermetallic compounds form a solid solution (α phase). When the hydrogen concentration increases, a phase transformation appears changing the α solid solution into an hydride (β phase) (solid solution + H 2 ↔ hydride). When all the solid solution has been transformed into hydride, the absorbed hydrogen atoms are in β phase. A new thermodynamic model has been developed in order to take into account this transition phase. The equilibrium state is then given by a relation between the H 2 gas pressure and the H 2 concentration in the intermetallic compound for a fixed external temperature. Two kinetics models have been developed too; at first has been considered that the kinetics depend only of the entire concentration in the intermetallic compound and of the difference between the applied pressure and the equilibrium pressure. Then, has been considered that the hydrogen concentration changes in the metallic matrix. In this last case, for each hydrogenation process, the absorption velocity is calculated to determine the slowest local process which regulates the local evolution of the hydrogen concentration. These two models are based on the preceding thermodynamic model of the PCI curves. (O.M.)
Hess, Julian; Wang, Yongqi
2016-11-01
A new mixture model for granular-fluid flows, which is thermodynamically consistent with the entropy principle, is presented. The extra pore pressure described by a pressure diffusion equation and the hypoplastic material behavior obeying a transport equation are taken into account. The model is applied to granular-fluid flows, using a closing assumption in conjunction with the dynamic fluid pressure to describe the pressure-like residual unknowns, hereby overcoming previous uncertainties in the modeling process. Besides the thermodynamically consistent modeling, numerical simulations are carried out and demonstrate physically reasonable results, including simple shear flow in order to investigate the vertical distribution of the physical quantities, and a mixture flow down an inclined plane by means of the depth-integrated model. Results presented give insight in the ability of the deduced model to capture the key characteristics of granular-fluid flows. We acknowledge the support of the Deutsche Forschungsgemeinschaft (DFG) for this work within the Project Number WA 2610/3-1.
Vrabec, Jadran; Kedia, Gaurav Kumar; Buchhauser, Ulrich; Meyer-Pittroff, Roland; Hasse, Hans
2009-02-01
For the design and optimization of CO 2 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 N 2 + O 2 + CO 2. 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 N 2 and O 2 in CO 2 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 CO 2-rich region.
de la Fuente, Alberto; Meruane, Carolina
2017-09-01
Altiplanic wetlands are unique ecosystems located in the elevated plateaus of Chile, Argentina, Peru, and Bolivia. These ecosystems are under threat due to changes in land use, groundwater extractions, and climate change that will modify the water balance through changes in precipitation and evaporation rates. Long-term prediction of the fate of aquatic ecosystems imposes computational constraints that make finding a solution impossible in some cases. In this article, we present a spectral model for long-term simulations of the thermodynamics of shallow wetlands in the limit case when the water depth tends to zero. This spectral model solves for water and sediment temperature, as well as heat, momentum, and mass exchanged with the atmosphere. The parameters of the model (water depth, thermal properties of the sediments, and surface albedo) and the atmospheric downscaling were calibrated using the MODIS product of the land surface temperature. Moreover, the performance of the daily evaporation rates predicted by the model was evaluated against daily pan evaporation data measured between 1964 and 2012. The spectral model was able to correctly represent both seasonal fluctuation and climatic trends observed in daily evaporation rates. It is concluded that the spectral model presented in this article is a suitable tool for assessing the global climate change effects on shallow wetlands whose thermodynamics is forced by heat exchanges with the atmosphere and modulated by the heat-reservoir role of the sediments.
Kou, Jisheng
2017-12-09
A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is an attractive alternative recently over the NPT-based framework to model the realistic fluids. The proposed model uses the Helmholtz free energy rather than Gibbs free energy in the NPT-based framework. Different from the classical routines, we combine the first law of thermodynamics and related thermodynamical relations to derive the entropy balance equation, and then we derive a transport equation of the Helmholtz free energy density. Furthermore, by using the second law of thermodynamics, we derive a set of unified equations for both interfaces and bulk phases that can describe the partial miscibility of multiple fluids. A relation between the pressure gradient and chemical potential gradients is established, and this relation leads to a new formulation of the momentum balance equation, which demonstrates that chemical potential gradients become the primary driving force of fluid motion. Moreover, we prove that the proposed model satisfies the total (free) energy dissipation with time. For numerical simulation of the proposed model, the key difficulties result from the strong nonlinearity of Helmholtz free energy density and tight coupling relations between molar densities and velocity. To resolve these problems, we propose a novel convex-concave splitting of Helmholtz free energy density and deal well with the coupling relations between molar densities and velocity through very careful physical observations with a mathematical rigor. We prove that the proposed numerical scheme can preserve the discrete (free) energy dissipation. Numerical tests are carried out to verify the effectiveness of the proposed method.
International Nuclear Information System (INIS)
Rajasekaran, G.
1978-01-01
Recent developments in the theory of solitons and related objects in the fields of high energy physics and nuclear physics are reviewed. The aim is to concentrate on the physical aspects and explain why these objects have awakened the interest of physicists. The physics of solitons is discussed with the help of a simple one-dimensional soliton. Then the physically more interesting monopole-soliton is considered and its connection with the original Dirac monopole is pointed out. The ''revolutionary'' possibility of making fermions as composites of bosons is indicated. Both the one-dimensional solitons and the monopole-soliton are examples of ''topological solitons'' and the role of topology in the physics of solitons is explained. The possible importance of topological quantum numbers in providing a fundamental understanding of the basic conservation laws of physics is pointed out. Two examples of non-topological solitons namely, the nucleon as a bag of almost-massless quarks and the abnormal nucleons as a bag of almost massless nucleons is discussed. (auth.)
Vapor pressure measured with inflatable plastic bag
1965-01-01
Deflated plastic bag in a vacuum chamber measures initial low vapor pressures of materials. The bag captures the test sample vapors and visual observation of the vapor-inflated bag under increasing external pressures yields pertinent data.
Thermodynamic modeling of Al–U–X (X = Si,Zr)
International Nuclear Information System (INIS)
Rabin, Daniel; Shneck, Roni Z.; Rafailov, Gennady; Dahan, Isaac; Meshi, Louisa; Brosh, Eli
2015-01-01
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) 3 phase was modeled. • New experiments fix the composition of U(Al,Si) 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) 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 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.
A deformation and thermodynamic model for hydride precipitation kinetics in spent fuel cladding
International Nuclear Information System (INIS)
Stout, R.B.
1989-10-01
Hydrogen is contained in the Zircaloy cladding of spent fuel rods from nuclear reactors. All the spent fuel rods placed in a nuclear waste repository will have a temperature history that decreases toward ambient; and as a result, most all of the hydrogen in the Zircaloy will eventually precipitate as zirconium hydride platelets. A model for the density of hydride platelets is a necessary sub-part for predicting Zircaloy cladding failure rate in a nuclear waste repository. A model is developed to describe statistically the hydride platelet density, and the density function includes the orientation as a physical attribute. The model applies concepts from statistical mechanics to derive probable deformation and thermodynamic functionals for cladding material response that depend explicitly on the hydride platelet density function. From this model, hydride precipitation kinetics depend on a thermodynamic potential for hydride density change and on the inner product of a stress tensor and a tensor measure for the incremental volume change due to hydride platelets. The development of a failure response model for Zircaloy cladding exposed to the expected conditions in a nuclear waste repository is supported by the US DOE Yucca Mountain Project. 19 refs., 3 figs
Thermodynamic and kinetic modelling of fuel oxidation behaviour in operating defective fuel
International Nuclear Information System (INIS)
Lewis, B.J.; Thompson, W.T.; Akbari, F.; Thompson, D.M.; Thurgood, C.; Higgs, J.
2004-01-01
A theoretical treatment has been developed to predict the fuel oxidation behaviour in operating defective nuclear fuel elements. The equilibrium stoichiometry deviation in the hyper-stoichiometric fuel has been derived from thermodynamic considerations using a self-consistent set of thermodynamic properties for the U-O system, which emphasizes replication of solubilities and three-phase invariant conditions displayed in the U-O binary phase diagram. The kinetics model accounts for multi-phase transport including interstitial oxygen diffusion in the solid and gas-phase transport of hydrogen and steam in the fuel cracks. The fuel oxidation model is further coupled to a heat conduction model to account for the feedback effect of a reduced thermal conductivity in the hyper-stoichiometric fuel. A numerical solution has been developed using a finite-element technique with the FEMLAB software package. The model has been compared to available data from several in-reactor X-2 loop experiments with defective fuel conducted at the Chalk River Laboratories. The model has also been benchmarked against an O/U profile measurement for a spent defective fuel element discharged from a commercial reactor
Mohanty, Itishree; Chintha, Appa Rao; Kundu, Saurabh
2018-06-01
The optimization of process parameters and composition is essential to achieve the desired properties with minimal additions of alloying elements in microalloyed steels. In some cases, it may be possible to substitute such steels for those which are more richly alloyed. However, process control involves a larger number of parameters, making the relationship between structure and properties difficult to assess. In this work, neural network models have been developed to estimate the mechanical properties of steels containing Nb + V or Nb + Ti. The outcomes have been validated by thermodynamic calculations and plant data. It has been shown that subtle thermodynamic trends can be captured by the neural network model. Some experimental rolling data have also been used to support the model, which in addition has been applied to calculate the costs of optimizing microalloyed steel. The generated pareto fronts identify many combinations of strength and elongation, making it possible to select composition and process parameters for a range of applications. The ANN model and the optimization model are being used for prediction of properties in a running plant and for development of new alloys, respectively.
DEFF Research Database (Denmark)
Bjerre, Jacob Halvas
2015-01-01
BogFeature om Inger Bjørn Knudsen: Bag Pigtråd - Rom flygtningelejr 1945-1948. Udg. af Lemvig Museum, 2014. 80 sider......BogFeature om Inger Bjørn Knudsen: Bag Pigtråd - Rom flygtningelejr 1945-1948. Udg. af Lemvig Museum, 2014. 80 sider...
Fun and Functional Shopping Bags
Owen, Barbara Downing
2009-01-01
In conjunction with her school's interest in becoming more "green," this author designed an art project using inexpensive, sturdy, reusable grocery bags. In this article, she describes the different design concepts and art media used by each grade in decorating these bags. (Contains 1 online resource.)
Detecting leaks in vacuum bags
Carlstrom, E. E.
1980-01-01
Small leaks in vacuum bag can be readily detected by eye, using simple chemical reaction: combination of ammonia and acetic acid vapors to produce cloudy white smoke. Technique has been successfully used to test seam integrity and to identify minute pinholes in vacuum bag used in assembly of ceramic-tile heat shield for Space Shuttle Orbiter.
International Nuclear Information System (INIS)
Bencze, L.; Henriques, D.; Motalov, V.; Markus, T.
2014-01-01
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 (0) =-(108580±0.00171)+(16.4±1.6·10 -5 )·T+(1.96496·10 -9 ±2.03133·10 -6 ) ·T·ln(T) L (1) =-(96600±4700)+(3.3±43.0)·T+(4.4±5.6)·T·ln(T) L (2) =-(64670±190)-(44.4±1.7)·T+(8.44±0.22)·T·ln(T) L (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 Li = 0 to ∼0.7 fit well with the Li(l) + Sn(l) + LiSn(l) + LiSn 2 (l) + Li 2 Sn(l) associate model. At X Li > 0.7 no associate variations – including further associate variants such as Li 4 Sn(l) etc. – could be fitted to the KEMS data. Nevertheless, in this work the Li(l) + Sn(l) + LiSn(l) + LiSn 2 (l) + Li 2 Sn(l) + Li 4 Sn(l) + Li 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-forming reactions were also given in this paper
Aucouturier, Jean-Julien; Defreville, Boris; Pachet, François
2007-08-01
The "bag-of-frames" approach (BOF) to audio pattern recognition represents signals as the long-term statistical distribution of their local spectral features. This approach has proved nearly optimal for simulating the auditory perception of natural and human environments (or soundscapes), and is also the most predominent paradigm to extract high-level descriptions from music signals. However, recent studies show that, contrary to its application to soundscape signals, BOF only provides limited performance when applied to polyphonic music signals. This paper proposes to explicitly examine the difference between urban soundscapes and polyphonic music with respect to their modeling with the BOF approach. First, the application of the same measure of acoustic similarity on both soundscape and music data sets confirms that the BOF approach can model soundscapes to near-perfect precision, and exhibits none of the limitations observed in the music data set. Second, the modification of this measure by two custom homogeneity transforms reveals critical differences in the temporal and statistical structure of the typical frame distribution of each type of signal. Such differences may explain the uneven performance of BOF algorithms on soundscapes and music signals, and suggest that their human perception rely on cognitive processes of a different nature.
Development of a Knowledge Base of Ti-Alloys From First-Principles and Thermodynamic Modeling
Marker, Cassie
An aging population with an active lifestyle requires the development of better load-bearing implants, which have high levels of biocompatibility and a low elastic modulus. Titanium alloys, in the body centered cubic phase, are great implant candidates, due to their mechanical properties and biocompatibility. The present work aims at investigating the thermodynamic and elastic properties of bcc Tialloys, using the integrated first-principles based on Density Functional Theory (DFT) and the CALculation of PHAse Diagrams (CALPHAD) method. The use of integrated first-principles calculations based on DFT and CALPHAD modeling has greatly reduced the need for trial and error metallurgy, which is ineffective and costly. The phase stability of Ti-alloys has been shown to greatly affect their elastic properties. Traditionally, CALPHAD modeling has been used to predict the equilibrium phase formation, but in the case of Ti-alloys, predicting the formation of two metastable phases o and alpha" is of great importance as these phases also drastically effect the elastic properties. To build a knowledge base of Ti-alloys, for biomedical load-bearing implants, the Ti-Mo-Nb-Sn-Ta-Zr system was studied because of the biocompatibility and the bcc stabilizing effects of some of the elements. With the focus on bcc Ti-rich alloys, a database of thermodynamic descriptions of each phase for the pure elements, binary and Ti-rich ternary alloys was developed in the present work. Previous thermodynamic descriptions for the pure elements were adopted from the widely used SGTE database for global compatibility. The previous binary and ternary models from the literature were evaluated for accuracy and new thermodynamic descriptions were developed when necessary. The models were evaluated using available experimental data, as well as the enthalpy of formation of the bcc phase obtained from first-principles calculations based on DFT. The thermodynamic descriptions were combined into a database
Thermodynamic modelling of a recompression CO_2 power cycle for low temperature waste heat recovery
International Nuclear Information System (INIS)
Banik, Shubham; Ray, Satyaki; De, Sudipta
2016-01-01
Highlights: • Thermodynamic model for recompression T-CO_2 is developed. • Energetic and exergetic analysis compared with S-CO_2 and Reg. Brayton cycle. • Maximum efficiency of 13.6% is obtained for T-CO_2 cycle. • Optimum recompression ratio of 0.48 is obtained for minimum irreversibility. • Reg. Brayton has better efficiency, T-CO_2 offers minimum irreversibility. - Abstract: Due to the rising prices of conventional fossil fuels, increasing the overall thermal efficiency of a power plant is essential. One way of doing this is waste heat recovery. This recovery is most difficult for low temperature waste heat, below 240 °C, which also covers majority of the waste heat source. Carbon dioxide, with its low critical temperature and pressure, offers an advantage over ozone-depleting refrigerants used in Organic Rankine Cycles (ORCs) and hence is most suitable for the purpose. This paper introduces parametric optimization of a transcritical carbon dioxide (T-CO_2) power cycle which recompresses part of the total mass flow of working fluid before entering the precooler, thereby showing potential for higher cycle efficiency. Thermodynamic model for a recompression T-CO_2 power cycle has been developed with waste heat source of 2000 kW and at a temperature of 200 °C. Results obtained from this model are analysed to estimate effects on energetic and exergetic performances of the power cycle with varying pressure and mass recompression ratio. Higher pressure ratio always improves thermodynamic performance of the cycle – both energetic and exergetic. Higher recompression ratio also increases exergetic efficiency of the cycle. However, it increases energy efficiency, only if precooler inlet temperature remains constant. Maximum thermal efficiency of the T-CO_2 cycle with a recompression ratio of 0.26 has been found to be 13.6%. To minimize total irreversibility of the cycle, an optimum ratio of 0.48 was found to be suitable.
M. M. Clark; T. H. Fletcher; R. R. Linn
2010-01-01
The chemical processes of gas phase combustion in wildland fires are complex and occur at length-scales that are not resolved in computational fluid dynamics (CFD) models of landscape-scale wildland fire. A new approach for modelling fire chemistry in HIGRAD/FIRETEC (a landscape-scale CFD wildfire model) applies a mixtureâ fraction model relying on thermodynamic...
McGinitie, Teague M; Harynuk, James J
2012-09-14
A method was developed to accurately predict both the primary and secondary retention times for a series of alkanes, ketones and alcohols in a flow-modulated GC×GC system. This was accomplished through the use of a three-parameter thermodynamic model where ΔH, ΔS, and ΔC(p) for an analyte's interaction with the stationary phases in both dimensions are known. Coupling this thermodynamic model with a time summation calculation it was possible to accurately predict both (1)t(r) and (2)t(r) for all analytes. The model was able to predict retention times regardless of the temperature ramp used, with an average error of only 0.64% for (1)t(r) and an average error of only 2.22% for (2)t(r). The model shows promise for the accurate prediction of retention times in GC×GC for a wide range of compounds and is able to utilize data collected from 1D experiments. Copyright © 2012 Elsevier B.V. All rights reserved.
Modeling ARRM Xenon Tank Pressurization Using 1D Thermodynamic and Heat Transfer Equations
Gilligan, Patrick; Tomsik, Thomas
2016-01-01
As a first step in understanding what ground support equipment (GSE) is required to provide external cooling during the loading of 5,000 kg of xenon into 4 aluminum lined composite overwrapped pressure vessels (COPVs), a modeling analysis was performed using Microsoft Excel. The goals of the analysis were to predict xenon temperature and pressure throughout loading at the launch facility, estimate the time required to load one tank, and to get an early estimate of what provisions for cooling xenon might be needed while the tanks are being filled. The model uses the governing thermodynamic and heat transfer equations to achieve these goals. Results indicate that a single tank can be loaded in about 15 hours with reasonable external coolant requirements. The model developed in this study was successfully validated against flight and test data. The first data set is from the Dawn mission which also utilizes solar electric propulsion with xenon propellant, and the second is test data from the rapid loading of a hydrogen cylindrical COPV. The main benefit of this type of model is that the governing physical equations using bulk fluid solid temperatures can provide a quick and accurate estimate of the state of the propellant throughout loading which is much cheaper in terms of computational time and licensing costs than a Computation Fluid Dynamics (CFD) analysis while capturing the majority of the thermodynamics and heat transfer.
Modeling Xenon Tank Pressurization using One-Dimensional Thermodynamic and Heat Transfer Equations
Gilligan, Ryan P.; Tomsik, Thomas M.
2017-01-01
As a first step in understanding what ground support equipment (GSE) is required to provide external cooling during the loading of 5,000 kg of xenon into 4 aluminum lined composite overwrapped pressure vessels (COPVs), a modeling analysis was performed using Microsoft Excel. The goals of the analysis were to predict xenon temperature and pressure throughout loading at the launch facility, estimate the time required to load one tank, and to get an early estimate of what provisions for cooling xenon might be needed while the tanks are being filled. The model uses the governing thermodynamic and heat transfer equations to achieve these goals. Results indicate that a single tank can be loaded in about 15 hours with reasonable external coolant requirements. The model developed in this study was successfully validated against flight and test data. The first data set is from the Dawn mission which also utilizes solar electric propulsion with xenon propellant, and the second is test data from the rapid loading of a hydrogen cylindrical COPV. The main benefit of this type of model is that the governing physical equations using bulk fluid solid temperatures can provide a quick and accurate estimate of the state of the propellant throughout loading which is much cheaper in terms of computational time and licensing costs than a Computation Fluid Dynamics (CFD) analysis while capturing the majority of the thermodynamics and heat transfer.
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.
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 thermodynamic model for C-(N-)A-S-H gel: CNASHss. Derivation and validation
International Nuclear Information System (INIS)
Myers, Rupert J.; Bernal, Susan A.; Provis, John L.
2014-01-01
The main reaction product in Ca-rich alkali-activated cements and hybrid Portland cement (PC)-based materials is a calcium (alkali) aluminosilicate hydrate (C-(N-)A-S-H) gel. Thermodynamic models without explicit definitions of structurally-incorporated Al species have been used in numerous past studies to describe this gel, but offer limited ability to simulate the chemistry of blended PC materials and alkali-activated cements. Here, a thermodynamic model for C-(N-)A-S-H gel is derived and parameterised to describe solubility data for the CaO–(Na 2 O,Al 2 O 3 )–SiO 2 –H 2 O systems and alkali-activated slag (AAS) cements, and chemical composition data for C-A-S-H gels. Simulated C-(N-)A-S-H gel densities and molar volumes are consistent with the corresponding values reported for AAS cements, meaning that the model can be used to describe chemical shrinkage in these materials. Therefore, this model can provide insight into the chemistry of AAS cements at advanced ages, which is important for understanding the long-term durability of these materials
Algebra of orthofermions and equivalence of their thermodynamics to the infinite U Hubbard model
International Nuclear Information System (INIS)
Kishore, R.; Mishra, A.K.
2006-01-01
The equivalence of thermodynamics of independent orthofermions to the infinite U Hubbard model, shown earlier for the one-dimensional infinite lattice, has been extended to a finite system of two lattice sites. Regarding the algebra of orthofermions, the algebraic expressions for the number operator for a given spin and the spin raising (lowering) operators in the form of infinite series are rearranged in such a way that the ith term, having the form of an infinite series, of the number (spin raising (lowering)) operator represents the number (spin raising (lowering)) operator at the ith lattice site
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.
International Nuclear Information System (INIS)
Gonzalez-Perez, Alfredo; Ruso, Juan M.; Romero, Maria J.; Blanco, Elena; Prieto, Gerardo; Sarmiento, Felix
2005-01-01
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 (β) were estimated from conductivity vs. molality plots at different temperatures. Using these data and previous results on temperature dependence of cmc and β 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 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......-MAPA-CO2, and a quaternary system, H2O-DEEA-MAPA-CO2 (phase change system), by using different types of experimental data (equilibrium and thermal) consisting of pure amine vapor pressure, vapor-liquid equilibrium, solid-liquid equilibrium, liquid–liquid equilibrium, excess enthalpy, and heat of absorption...
A thermodynamical model for stress-fiber organization in contractile cells.
Foucard, Louis; Vernerey, Franck J
2012-01-02
Cell mechanical adaptivity to external stimuli is vital to many of its biological functions. A critical question is therefore to understand the formation and organization of the stress fibers from which emerge the cell's mechanical properties. By accounting for the mechanical aspects and the viscoelastic behavior of stress fibers, we here propose a thermodynamic model to predict the formation and orientation of stress fibers in contractile cells subjected to constant or cyclic stretch and different substrate stiffness. Our results demonstrate that the stress fibers viscoelastic behavior plays a crucial role in their formation and organization and shows good consistency with various experiments.
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.
Thermodynamic aspect in using modified Boltzmann model as an acoustic probe for URu2Si2
Kwang-Hua, Chu Rainer
2018-05-01
The approximate system of equations describing ultrasonic attenuation propagating in many electrons of the heavy-fermion materials URu2Si2 under high magnetic fields were firstly derived and then calculated based on the modified Boltzmann model considering the microscopic contributions due to electronic fluids. A system of nonlinear partial differential coupled with integral equations were linearized firstly and approximately solved considering the perturbed thermodynamic equilibrium states. Our numerical data were compared with previous measurements using non-dimensional or normalized physical values. The rather good fit of our numerical calculations with experimental measurements confirms our present approach.
A constitutive rheological model for agglomerating blood derived from nonequilibrium thermodynamics
Tsimouri, Ioanna Ch.; Stephanou, Pavlos S.; Mavrantzas, Vlasis G.
2018-03-01
Red blood cells tend to aggregate in the presence of plasma proteins, forming structures known as rouleaux. Here, we derive a constitutive rheological model for human blood which accounts for the formation and dissociation of rouleaux using the generalized bracket formulation of nonequilibrium thermodynamics. Similar to the model derived by Owens and co-workers ["A non-homogeneous constitutive model for human blood. Part 1. Model derivation and steady flow," J. Fluid Mech. 617, 327-354 (2008)] through polymer network theory, each rouleau in our model is represented as a dumbbell; the corresponding structural variable is the conformation tensor of the dumbbell. The kinetics of rouleau formation and dissociation is treated as in the work of Germann et al. ["Nonequilibrium thermodynamic modeling of the structure and rheology of concentrated wormlike micellar solutions," J. Non-Newton. Fluid Mech. 196, 51-57 (2013)] by assuming a set of reversible reactions, each characterized by a forward and a reverse rate constant. The final set of evolution equations for the microstructure of each rouleau and the expression for the stress tensor turn out to be very similar to those of Owens and co-workers. However, by explicitly considering a mechanism for the formation and breakage of rouleaux, our model further provides expressions for the aggregation and disaggregation rates appearing in the final transport equations, which in the kinetic theory-based network model of Owens were absent and had to be specified separately. Despite this, the two models are found to provide similar descriptions of experimental data on the size distribution of rouleaux.
Experimental investigation and thermodynamic modeling of the Ni-Al-Ru ternary system
International Nuclear Information System (INIS)
Zhu, J.; Zhang, C.; Cao, W.; Yang, Y.; Zhang, F.; Chen, S.; Morgan, D.; Chang, Y.A.
2009-01-01
In this study, a thermodynamic description of the Ni-Al-Ru system was obtained in terms of experimental phase equilibrium data as well as first-principles-calculated energetics. The calculated isotherms and liquidus projection using this description are in accord with the experimental data obtained in the present study as well as those previously reported in the literature, and the model-calculated enthalpies of formation agree with subsequent first-principles-calculated values. During the thermodynamic modeling of the Ni-Al-Ru system, we encountered great challenges initially to account for one of the experimentally determined isotherms reported in the literature. To reconcile these discrepancies, additional experiments were carried out and the results obtained supported the phase equilibrium data reported in the literature. The model-calculated enthalpies agree with subsequent first-principles-calculated values. The approach adopted in this study using phase equilibrium data of Ni-Al-Ru and the descriptions of Ni-Al and Ni-Ru to identify errors in the enthalpy of AlRu could be a general tool that could be used for other systems
Thermodynamic constitutive model for load-biased thermal cycling test of shape memory alloy
International Nuclear Information System (INIS)
Young, Sung; Nam, Tae-Hyun
2013-01-01
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
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.
International Nuclear Information System (INIS)
Prieur, D.
2011-01-01
Fuel irradiation in pressurized water reactors lead to the formation of fission products and minor actinides (Np, Am, Cm) which can be transmuted in fast neutrons reactors. In this context, the aim of this work was to study the fabrication conditions of the U 1-y Am y O 2+x fuels which exhibit particular thermodynamical properties requiring an accurate monitoring of the oxygen potential during the sintering step. For this reason, a thermodynamical model was developed to assess the optimum sintering conditions for these materials. From these calculations, U 1-y Am y O 2+x (y=0.10; 0.15; 0.20; 0.30) were sintered in two range of atmosphere. In hyper-stoichiometric conditions at low temperature, porous and multiphasic compounds are obtained whereas in reducing conditions at high temperature materials are dense and monophasic. XAFS analyses were performed in order to obtain additional experimental data for the thermodynamical modeling refinement. These characterizations also showed the reduction of Am(+IV) to Am(+III) and the partial oxidation of U(+IV) to U(+V) due to a charge compensation mechanism occurring during the sintering. Finally, taking into account the high - activity of Am, self-irradiation effects were studied for two types of microstructures and two Am contents (10 and 15%). For each composition, a lattice parameter increase was observed without structural change coupled with a macroscopic swelling of the pellet diameter up to 1.2% for the dense compounds and 0.6% for the tailored porosity materials. (author) [fr
Towards a functional model of mental disorders incorporating the laws of thermodynamics.
Murray, George C; McKenzie, Karen
2013-05-01
The current paper presents the hypothesis that the understanding of mental disorders can be advanced by incorporating the laws of thermodynamics, specifically relating to energy conservation and energy transfer. These ideas, along with the introduction of the notion that entropic activities are symptomatic of inefficient energy transfer or disorder, were used to propose a model of understanding mental ill health as resulting from the interaction of entropy, capacity and work (environmental demands). The model was applied to Attention Deficit Hyperactivity Disorder, and was shown to be compatible with current thinking about this condition, as well as emerging models of mental disorders as complex networks. A key implication of the proposed model is that it argues that all mental disorders require a systemic functional approach, with the advantage that it offers a number of routes into the assessment, formulation and treatment for mental health problems. Copyright © 2013 Elsevier Ltd. All rights reserved.
International Nuclear Information System (INIS)
Kienzler, B.
2000-01-01
The isolation capacity of a repository system for radionuclides is described by geochemical modeling. The models for interpretation of experimental findings and for long-term extrapolation of experimental results are based on thermodynamic approaches. The geochemical models include dissolution reactions of waste forms, the evolution of the geochemical milieu, interactions of radionuclides with constituents of the groundwater (brines) and the precipitation of new solid phases. Reliable thermodynamic data, understanding of radionuclide complexation in aqueous multi-electrolyte solutions at the relevant ionic strength and knowledge on the formation of pure and mixed solids and on sorption processes are urgently needed for such model calculations. (author)
Fermion bag solutions to some unsolved sign problems
Li, Anyi; Chandrasekharan, Shailesh
2012-03-01
Some interesting lattice four-fermion models containing N flavors of staggered fermions with Z2 and U(1) chiral symmetries suffer from sign problems in the auxiliary field approach. Earlier calculations have either ignored these sign problems or have circumvented them by adding conjugate fermion fields which changes the model. In this talk we show that the recently proposed fermion bag approach solves these sign problems. The basic idea of the new approach is to collect unpaired fermionic degrees of freedom inside a fermion bag. A resummation of all fermion world lines inside the bag is then sufficient to solve the sign problems. The fermion bag approach provides new opportunities to solve in these ``unsolved'' four-fermion models in the chiral limit efficiently.
International Nuclear Information System (INIS)
Lewis, A.E.; Khodabocus, F.; Dhokun, V.; Khalife, M.
2010-01-01
In a sugar refinery, the juice is concentrated through evaporation, with the objective of concentrating the juice to syrup as rapidly as possible. Because the heat of vaporization of water is relatively high, the evaporation process can be highly energy intensive, and therefore the economical use of steam is important in the refinery. This paper reports on the development of a simulation model for the evaporation sections of two Mauritian sugar refineries. The first objective was to use the simulation model to carry out an energy balance over the evaporators in order to assess the economy of steam usage over the refinery. The second objective was to examine to what extent a fundamental steady state model, based on thermodynamics (not kinetics) was capable of predicting the material and energy flows in two operating sugar refineries and thereby to evaluate the applicability of the modelling framework. The simulation model was validated using historical data as well as data from the plant DCS system. The simulation results generally correlated well with the measured values, except for one of the evaporators on one refinery. Some suggestions were made as to the cause of the discrepancy. On balance, it was found that both refineries are extremely efficient in terms of steam and equipment usage and that there is not much scope for energy optimisation within the present configuration - nor for much spare steam capacity for an additional refinery. It was also shown that steady state process simulation, using thermodynamic models, can generate a very useful representation of a working refinery. Besides being able to use the model to 'benchmark' the operation and thus evaluate its performance as a whole as well as across individual units, it could also be used to evaluate refinery performance across refineries, nationally as well as globally.
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
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.
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 and structural models compared with the initial dissolution rates of SON glass samples
International Nuclear Information System (INIS)
Tovena, I.; Advocat, T.; Ghaleb, D.; Vernaz, E.
1993-01-01
The experimentally determined initial dissolution rate R 0 of nuclear glass was correlated with thermodynamic parameters and structural parameters. The initial corrosion rates of six ''R7T7'' glass samples measured at 100 deg C in a Soxhlet device were correlated with the glass free hydration energy and the glass formation enthalpy. These correlations were then tested with a group of 26 SON glasses selected for their wide diversity of compositions. The thermodynamic models provided a satisfactory approximation of the initial dissolution rate determined under Soxhlet conditions for SON glass samples that include up to 15 wt% of boron and some alumina. Conversely, these models are inaccurate if the boron concentration exceeds 15 wt% and the glass contains no alumina. Possible correlations between R 0 and structural parameters, such as the boron coordination number and the number of nonbridging oxygen atoms, were also investigated. The authors show that R 0 varies inversely with the number of 4-coordinate boron atoms; conversely, the results do not substantiate published reports of a correlation between R 0 and the number of nonbridging oxygen atoms. (authors). 13 refs., 2 figs., 4 tabs
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.
The wet compression technology for gas turbine power plants: Thermodynamic model
International Nuclear Information System (INIS)
Bracco, Stefano; Pierfederici, Alessandro; Trucco, Angela
2007-01-01
This paper examines from a thermodynamic point of view the effects of wet compression on gas turbine power plants, particularly analysing the influence of ambient conditions on the plant performance. The results of the mathematical model, implemented in 'Matlab' software, have been compared with the simulation results presented in literature and in particular the values of the 'evaporative rate', proposed in Araimo et al. [L. Araimo, A. Torelli, Thermodynamic analysis of the wet compression process in heavy duty gas turbine compressors, in: Proceedings of the 59th ATI Annual Congress, Genova, 2004, pp. 1249-1263; L. Araimo, A. Torelli, Wet compression technology applied to heavy duty gas turbines - GT power augmentation and efficiency upgrade, in: Proceedings of the 59th ATI Annual Congress, Genova, 2004, pp. 1265-1277] by 'Gas Turbines Department' of Ansaldo Energia S.p.A., have been taken into account to validate the model. The simulator permits to investigate the effects of the fogging and wet compression techniques and estimate the power and efficiency gain of heavy duty gas turbines operating in hot and arid conditions
Naumis, Gerardo G
2012-06-01
When a liquid melt is cooled, a glass or phase transition can be obtained depending on the cooling rate. Yet, this behavior has not been clearly captured in energy-landscape models. Here, a model is provided in which two key ingredients are considered in the landscape, metastable states and their multiplicity. Metastable states are considered as in two level system models. However, their multiplicity and topology allows a phase transition in the thermodynamic limit for slow cooling, while a transition to the glass is obtained for fast cooling. By solving the corresponding master equation, the minimal speed of cooling required to produce the glass is obtained as a function of the distribution of metastable states.
Extended soft wall model with background related to features of QCD thermodynamics
Energy Technology Data Exchange (ETDEWEB)
Zoellner, R.; Kaempfer, B. [Helmholtz-Zentrum Dresden-Rossendorf, Dresden (Germany); TU Dresden, Institut fuer Theoretische Physik, Dresden (Germany)
2017-06-15
The soft wall model is extended to accommodate at the same time i) approximately linear ρ meson Regge trajectories at zero temperature T, ii) various options for the thermodynamics with reference to QCD (cross-over or second-order transition or first-order transition at T{sub c}), and iii) the appearance of vector meson states at T
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 → ∞.
A model for the thermodynamic analysis in a batch type fluidized bed dryer
International Nuclear Information System (INIS)
Özahi, Emrah; Demir, Hacımurat
2013-01-01
An original model for thermodynamic analysis of a batch type fluidized bed dryer is proposed herein considering two separate systems comprised of drying air medium as a control volume and particles to be dried as a control mass. By means of the proposed model, energetic and exergetic analyses of a drying column of a batch type fluidized bed dryer are carried out as an original contribution to literature since there is no such like model in which the analyses are performed considering two separate systems. The energetic efficiencies evaluated by means of the proposed model using the data in literature are compared with those in literature and a good conformity is satisfied with an acceptable error margin of ±9%. A new correlation is also developed with a mean deviation of ±10% in order to evaluate the energetic efficiency for not only corn drying process but also drying processes of other particles at inlet air temperature of 50 °C. Effects of air mass flow rate, mass of particle and ambient temperature on energetic and exergetic efficiencies are analyzed and some concluding remarks are highlighted for further studies. - Highlights: • Energetic and exergetic analyses of a batch type fluidized bed dryer are developed. • An original model is proposed for thermodynamic analyses in a fluidized bed dryer. • The proposed model is compared with the data in literature with an accuracy of ±9%. • Effect of air mass flow rate is more significant than that of ambient temperature. • Effect of mass of particle is more significant than that of ambient temperature
Nonelectrolyte NRTL-NRF model to study thermodynamics of strong and weak electrolyte solutions
Energy Technology Data Exchange (ETDEWEB)
Haghtalab, Ali, E-mail: haghtala@modares.ac.i [Department of Chemical Engineering, Tarbiat Modares University, P.O. Box 14115-143, Tehran (Iran, Islamic Republic of); Shojaeian, Abolfazl; Mazloumi, Seyed Hossein [Department of Chemical Engineering, Tarbiat Modares University, P.O. Box 14115-143, Tehran (Iran, Islamic Republic of)
2011-03-15
An electrolyte activity coefficient model is proposed by combining non-electrolyte NRTL-NRF local composition model and Pitzer-Debye-Hueckel equation as short-range and long-range contributions, respectively. With two adjustable parameters per each electrolyte, the present model is applied to correlation of the mean activity coefficients of more than 150 strong aqueous electrolyte solutions at 298.15 K. Also the results of the present model are compared with the other local composition models such as electrolyte-NRTL, electrolyte-NRTL-NRF and electrolyte-Wilson-NRF models. Moreover, the present model is used for prediction of the osmotic coefficient of several aqueous binary electrolytes systems at 298.15 K. Also the present activity coefficient model is adopted for representation of nonideality of the acid gases, as weak gas electrolytes, soluble in alkanolamine solutions. The model is applied for calculation of solubility and heat of absorption (enthalpy of solution) of acid gas in the two {l_brace}(H{sub 2}O + MDEA + CO{sub 2}) and (H{sub 2}O + MDEA + H{sub 2}S){r_brace} systems at different conditions. The results demonstrate that the present model can be successfully applied to study thermodynamic properties of both strong and weak electrolyte solutions.
International Nuclear Information System (INIS)
Duthil, P
2014-01-01
The goal of this paper is to present a general thermodynamic basis that is useable in the context of superconductivity and particle accelerators. The first part recalls the purpose of thermodynamics and summarizes its important concepts. Some applications, from cryogenics to magnetic systems, are covered. In the context of basic thermodynamics, only thermodynamic equilibrium is considered
Energy Technology Data Exchange (ETDEWEB)
Duthil, P [Orsay, IPN (France)
2014-07-01
The goal of this paper is to present a general thermodynamic basis that is useable in the context of superconductivity and particle accelerators. The first part recalls the purpose of thermodynamics and summarizes its important concepts. Some applications, from cryogenics to magnetic systems, are covered. In the context of basic thermodynamics, only thermodynamic equilibrium is considered.
Directory of Open Access Journals (Sweden)
Paul Chun
2003-01-01
Full Text Available We have shown in our published work the existence of a thermodynamic switch in biological systems wherein a change of sign in ΔCp°(Treaction leads to a true negative minimum in the Gibbs free energy change of reaction, and hence, a maximum in the related Keq. We have examined 35 pair-wise, sequence-specific hydrophobic interactions over the temperature range of 273–333 K, based on data reported by Nemethy and Scheraga in 1962. A closer look at a single example, the pair-wise hydrophobic interaction of leucine-isoleucine, will demonstrate the significant differences when the data are analyzed using the Nemethy-Scheraga model or treated by the Planck-Benzinger methodology which we have developed. The change in inherent chemical bond energy at 0 K, ΔH°(T0 is 7.53 kcal mol-1 compared with 2.4 kcal mol-1, while ‹ts› is 365 K as compared with 355 K, for the Nemethy-Scheraga and Planck-Benzinger model, respectively. At ‹tm›, the thermal agitation energy is about five times greater than ΔH°(T0 in the Planck-Benzinger model, that is 465 K compared to 497 K in the Nemethy-Scheraga model. The results imply that the negative Gibbs free energy minimum at a well-defined ‹ts›, where TΔS° = 0 at about 355 K, has its origin in the sequence-specific hydrophobic interactions, which are highly dependent on details of molecular structure. The Nemethy-Scheraga model shows no evidence of the thermodynamic molecular switch that we have found to be a universal feature of biological interactions. The Planck-Benzinger method is the best known for evaluating the innate temperature-invariant enthalpy, ΔH°(T0, and provides for better understanding of the heat of reaction for biological molecules.
Torque-coupled thermodynamic model for FoF1 -ATPase
Ai, Guangkuo; Liu, Pengfei; Ge, Hao
2017-05-01
FoF1 -ATPase is a motor protein complex that utilizes transmembrane ion flow to drive the synthesis of adenosine triphosphate (ATP) from adenosine diphosphate (ADP) and phosphate (Pi). While many theoretical models have been proposed to account for its rotary activity, most of them focus on the Fo or F1 portions separately rather than the complex as a whole. Here, we propose a simple but new torque-coupled thermodynamic model of FoF1 -ATPase. Solving this model at steady state, we find that the monotonic variation of each portion's efficiency becomes much more robust over a wide range of parameters when the Fo and F1 portions are coupled together, as compared to cases when they are considered separately. Furthermore, the coupled model predicts the dependence of each portion's kinetic behavior on the parameters of the other. Specifically, the power and efficiency of the F1 portion are quite sensitive to the proton gradient across the membrane, while those of the Fo portion as well as the related Michaelis constants for proton concentrations respond insensitively to concentration changes in the reactants of ATP synthesis. The physiological proton gradient across the membrane in the Fo portion is also shown to be optimal for the Michaelis constants of ADP and phosphate in the F1 portion during ATP synthesis. Together, our coupled model is able to predict key dynamic and thermodynamic features of the FoF1 -ATPase in vivo semiquantitatively, and suggests that such coupling approach could be further applied to other biophysical systems.
ARE PLASTIC GROCERY BAGS SACKING THE ENVIRONMENT?
Mangal Gogte
2009-01-01
This paper is oriented on analysis impacts of plastic bags on environment. In this paper is analyzed did plastic bags are so harmful, and what are the main ingredients of it. One part of this paper is oriented on effects of plastic bags and management of their usage. There is also made comparative analysis between impacts of plastic and paper bags on environment.
2010-04-01
... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Organ bag. 878.4100 Section 878.4100 Food and... GENERAL AND PLASTIC SURGERY DEVICES Surgical Devices § 878.4100 Organ bag. (a) Identification. An organ bag is a device that is a flexible plastic bag intended to be used as a temporary receptacle for an...
Chiral bags, skyrmions and quarks in nuclei
International Nuclear Information System (INIS)
Rho, M.
1984-09-01
Recent developments on an intriguing connection between the quark-bag description of the baryons (nucleons in particular) and the Skyrmion model are discussed in terms of the constraints coming from chiral anomalies. Topics treated are the leaking baryon charge, axial charge and energy density; the role of chiral anomalies; the role of Skyrme's quartic term and the connection to the meson degrees of freedom; and finally some qualitative implications in nuclei. The presentation is purposely descriptive and intuitive instead of mathematically precise
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.
International Nuclear Information System (INIS)
Lima, R.A.T. de.
1982-01-01
Within the variational method in statistical mechanics, dynamical and thermodynamical properties of anharmonic crystal are discussed, in particular the thermal behavior of the crystalline expasion, phonons spectrum, specific heat and Debye-Weller factor (which satisfctorily describes the experimental data). Through the temperature dependent Green functions framework, dynamical and thermodynamical properties associated with the spin-Peierls transition in the magnetostrictive XY model (with one-dimensional magnetic interactions but structurally three-dimensional) are also discussed. Emphasis is given to the influence of an external magnetic field (along the z-axis) on the structural order parameter, phase diagram, specific heat, magnetization, magnetic susceptibility and phonons spectrun (acoustic and optic branches). Results are extended and new ons are exhibited such as: a) a structural Lifshitz point, which separates the uniform (U), dimerized (D) and modulated (M) phases in the T-H phase diagram; b) another special point is detected for high magnetic fields; c) the D-M first-order frontier and the metastability limits are obtained; d) for high elastic constants, fixed temperature and increasing magnetic field, the unusual sequence non uniform-uniform - non uniform-uniform is possible; e) the thermal dependence of the sound velocity presents a gap at the critical temperature. The present results have provided a quite satisfactory qualitative (and partially quantitative) description of the experiments on the TTF-BDT and MEM-(TCNQ) 2 ; this fact enables us to hope that several of our predictions indeed occur in nature. (Author) [pt
Modelling non-equilibrium thermodynamic systems from the speed-gradient principle.
Khantuleva, Tatiana A; Shalymov, Dmitry S
2017-03-06
The application of the speed-gradient (SG) principle to the non-equilibrium distribution systems far away from thermodynamic equilibrium is investigated. The options for applying the SG principle to describe the non-equilibrium transport processes in real-world environments are discussed. Investigation of a non-equilibrium system's evolution at different scale levels via the SG principle allows for a fresh look at the thermodynamics problems associated with the behaviour of the system entropy. Generalized dynamic equations for finite and infinite number of constraints are proposed. It is shown that the stationary solution to the equations, resulting from the SG principle, entirely coincides with the locally equilibrium distribution function obtained by Zubarev. A new approach to describe time evolution of systems far from equilibrium is proposed based on application of the SG principle at the intermediate scale level of the system's internal structure. The problem of the high-rate shear flow of viscous fluid near the rigid plane plate is discussed. It is shown that the SG principle allows closed mathematical models of non-equilibrium processes to be constructed.This article is part of the themed issue 'Horizons of cybernetical physics'. © 2017 The Author(s).
Su, Ji Guo; Qi, Li Sheng; Li, Chun Hua; Zhu, Yan Ying; Du, Hui Jing; Hou, Yan Xue; Hao, Rui; Wang, Ji Hua
2014-08-01
Allostery is a rapid and efficient way in many biological processes to regulate protein functions, where binding of an effector at the allosteric site alters the activity and function at a distant active site. Allosteric regulation of protein biological functions provides a promising strategy for novel drug design. However, how to effectively identify the allosteric sites remains one of the major challenges for allosteric drug design. In the present work, a thermodynamic method based on the elastic network model was proposed to predict the allosteric sites on the protein surface. In our method, the thermodynamic coupling between the allosteric and active sites was considered, and then the allosteric sites were identified as those where the binding of an effector molecule induces a large change in the binding free energy of the protein with its ligand. Using the proposed method, two proteins, i.e., the 70 kD heat shock protein (Hsp70) and GluA2 alpha-amino-3-hydroxy-5-methyl-4-isoxazole propionic acid (AMPA) receptor, were studied and the allosteric sites on the protein surface were successfully identified. The predicted results are consistent with the available experimental data, which indicates that our method is a simple yet effective approach for the identification of allosteric sites on proteins.
Donnet, Marcel; Bowen, Paul; Lemaître, Jacques
2009-12-15
Thermodynamic solubility calculations are normally only related to thermodynamic equilibria in solution. In this paper, we extend the use of such solubility calculations to help elucidate possible precipitation reaction pathways during the entire reaction. We also estimate the interfacial energy of particles using only solubility data by a modification of Mersmann's approach. We have carried this out by considering precipitation reactions as a succession of small quasi-equilibrium states. Thus possible equilibrium precipitation pathways can be evaluated by calculating the evolution of surface charge, particle size and/or interfacial energy during the ongoing reaction. The approach includes the use of the Kelvin's law to express the influence of particle size on the solubility constant of precipitates, the use of Nernst's law to calculate surface potentials from solubility calculations and relate this to experimentally measured zeta potentials. Calcium carbonate precipitation and zeta potential measurements of well characterised high purity calcite have been used as a model system to validate the calculated values. The clarification of the change in zeta potential on titration illustrates the power of this approach as a tool for reaction pathway prediction and hence knowledge based tailoring of precipitation reactions.
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.
Launching Garbage-Bag Balloons.
Kim, Hy
1997-01-01
Presents a modification of a procedure for making and launching hot air balloons made out of garbage bags. Student instructions for balloon construction, launching instructions, and scale diagrams are included. (DDR)
Bagging constrained equity premium predictors
DEFF Research Database (Denmark)
Hillebrand, Eric; Lee, Tae-Hwy; Medeiros, Marcelo
2014-01-01
The literature on excess return prediction has considered a wide array of estimation schemes, among them unrestricted and restricted regression coefficients. We consider bootstrap aggregation (bagging) to smooth parameter restrictions. Two types of restrictions are considered: positivity of the r...
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.
A thermodynamic model of an air-independent IDI diesel engine system
International Nuclear Information System (INIS)
Zheng, M.; Reader, G.T.; Potter, I.J.; Gustafson, R.W.
1992-01-01
Synthetic atmosphere diesel (SAD) engines have been and are still being developed as air-independent power systems for use in naval and commercial underwater vehicles. Although the basic concept of such a system is relatively simple, its practical implementation is somewhat complicated and normally involves expensive and time consuming prototype development. If an analytical method existed which could be used to compare the overall performance of different configurations or highlight essential control aspects, system optimization could be attempted more readily and a close-to-optimum design produced prior to any subsequent practical development. Consequently, a thermodynamic simulation model has been formulated so that the performance and/or design of such systems can be investigated, and the effects of the various system variables can be identified. In this paper the development of the model and the associated experimental investigation is described
Combining thermodynamic principles with Preisach models for superelastic shape memory alloy wires
International Nuclear Information System (INIS)
Doraiswamy, S; Rao, A; Srinivasa, A R
2011-01-01
We present a simple model for simulating the response of a superelastic shape memory alloy wire based on the thermodynamics of irreversible processes, which can simulate the full thermomechanical response including internal hysteresis loops, at different temperatures, with minimal data input. The key idea is to separate the dissipative response and the elastic response of shape memory alloys using a Gibbs potential based formulation, and then use a Preisach model for the dissipative part of the response. This enables better handling of the features observed in the superelastic response such as those due to changes in temperature and internal hysteresis loops. We compare the predicted response with experiments performed on 0.75 mm NiTi shape memory alloy wires at three different temperatures