The regular conducting fluid model for relativistic thermodynamics
Carter, Brandon
2012-01-01
The "regular" model presented here can be considered to be the most natural solution to the problem of constructing the simplest possible relativistic analogue of the category of classical Fourier--Euler thermally conducting fluid models as characterised by a pair of equations of state for just two dependent variables (an equilibrium density and a conducting scalar). The historically established but causally unsatisfactory solution to this problem due to Eckart is shown to be based on an ansatz that is interpretable as postulating a most unnatural relation between the (particle and entropy) velocities and their associated momenta, which accounts for the well known bad behaviour of that model which has recently been shown to have very pathological mixed-elliptic-hyperbolic comportments. The newer (and more elegant) solution of Landau and Lifshitz has a more mathematically respectable parabolic-hyperbolic comportment, but is still compatible with a well posed initial value problem only in such a restricted limi...
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.
Sohrabi Mahboub, Mahdi; Farrokhpour, Hossein
2016-06-01
In this paper, we present the results of an extensive study on a novel approach to the molecular modeling of pure ionic liquids (ILs) that incorporates the perturbed thermodynamic linear Yukawa isotherm regularity (LYIR), which is derived based on an effective nearest neighboring pair attractive interaction of the Yukawa potential. The LYIR was used to model the densities of ILs up to high pressures (35 MPa) and in the temperature range 293.15 to 393.15 K. To use the LYIR for ILs, a simple molecular model was proposed to describe their molecular structure, in which they were considered as a liquid consisting of the ion pairs moving together in the fluid, and each ion pair was assumed to be a one-center spherical united atom. The ILs under consideration contained one of the IL cations [C2mim]+, [C4mim]+, [C7mim]+, [C8mim]+, [C3mpy]+, [C3mpip]+, [C3mpyr]+ or [C4mpyr]+, and one of the IL anions [BF4]-, [C(CN)3]-, [CF3SO4]- or [NTf2]-. The reliability and physical significance of the parameters as well as the proposed molecular model were tested by calculating the densities of pure imidazolium-, pyridinium-, piperidinium- and pyrrolidimium-based ILs. The results showed that the LYIR can be used to predict and reproduce the density of ILs in good agreement with the experimental data. In addition, the LYIR enabled us to determine the physical quantities, such as an effective Yukawa screening length, λ eff, the product of the effective energy well depth and the effective coordination number, (ɛ eff/k)z eff, the contribution of the non-reference thermal pressure and also the influence of the anionic and cationic structure on the λ eff parameter. The standard deviation of the IL densities predicted in this work is lower than those calculated by the one other important equation of state reported in the literature.
Mittelmann Hans D
2010-01-01
Full Text Available Abstract Background The binding of peptide fragments of extracellular peptides to class II MHC is a crucial event in the adaptive immune response. Each MHC allotype generally binds a distinct subset of peptides and the enormous number of possible peptide epitopes prevents their complete experimental characterization. Computational methods can utilize the limited experimental data to predict the binding affinities of peptides to class II MHC. Results We have developed the Regularized Thermodynamic Average, or RTA, method for predicting the affinities of peptides binding to class II MHC. RTA accounts for all possible peptide binding conformations using a thermodynamic average and includes a parameter constraint for regularization to improve accuracy on novel data. RTA was shown to achieve higher accuracy, as measured by AUC, than SMM-align on the same data for all 17 MHC allotypes examined. RTA also gave the highest accuracy on all but three allotypes when compared with results from 9 different prediction methods applied to the same data. In addition, the method correctly predicted the peptide binding register of 17 out of 18 peptide-MHC complexes. Finally, we found that suboptimal peptide binding registers, which are often ignored in other prediction methods, made significant contributions of at least 50% of the total binding energy for approximately 20% of the peptides. Conclusions The RTA method accurately predicts peptide binding affinities to class II MHC and accounts for multiple peptide binding registers while reducing overfitting through regularization. The method has potential applications in vaccine design and in understanding autoimmune disorders. A web server implementing the RTA prediction method is available at http://bordnerlab.org/RTA/.
Thermodynamics of regular accelerating black holes
Astorino, Marco
2017-03-01
Using the covariant phase space formalism, we compute the conserved charges for a solution, describing an accelerating and electrically charged Reissner-Nordstrom black hole. The metric is regular provided that the acceleration is driven by an external electric field, in spite of the usual string of the standard C-metric. The Smarr formula and the first law of black hole thermodynamics are fulfilled. The resulting mass has the same form of the Christodoulou-Ruffini irreducible mass. On the basis of these results, we can extrapolate the mass and thermodynamics of the rotating C-metric, which describes a Kerr-Newman-(A)dS black hole accelerated by a pulling string.
Regularized Structural Equation Modeling.
Jacobucci, Ross; Grimm, Kevin J; McArdle, John J
A new method is proposed that extends the use of regularization in both lasso and ridge regression to structural equation models. The method is termed regularized structural equation modeling (RegSEM). RegSEM penalizes specific parameters in structural equation models, with the goal of creating easier to understand and simpler models. Although regularization has gained wide adoption in regression, very little has transferred to models with latent variables. By adding penalties to specific parameters in a structural equation model, researchers have a high level of flexibility in reducing model complexity, overcoming poor fitting models, and the creation of models that are more likely to generalize to new samples. The proposed method was evaluated through a simulation study, two illustrative examples involving a measurement model, and one empirical example involving the structural part of the model to demonstrate RegSEM's utility.
Thermodynamic Product Relations for Generalized Regular Black Hole
Pradhan, Parthapratim
2016-01-01
We derive thermodynamic product relations for four-parametric regular black hole(BH) solutions of the Einstein equations coupled with a non-linear electrodynamics source. The four parameters can be described by the mass ($m$), charge ($q$), dipole moment ($\\alpha$) and quadrupole moment ($\\beta$) respectively. We study its complete thermodynamics. We compute different thermodynamic products i.e. area product, BH temperature product, specific heat product and Komar energy product respectively. Furthermore, we show that some complicated function of horizon areas that is indeed \\emph{mass-independent} and could turn out to be \\emph{universal}.
Regularization of Kerr-NUT spacetimes and their thermodynamical quantities
Nashed, G G L
2015-01-01
In the context of the teleparallel equivalent of general relativity (TEGR) theory, continues calculations of the total energy and momentum for Kerr-NUT spacetimes using three different methods, the gravitational energy-momentum, the Riemannian connection 1-form, ${\\widetilde{\\Gamma}_\\alpha}^\\beta$ and the Euclidean continuation method, have been achieved. Many local Lorentz transformations, that play the role of regularizing tool, are given to get the commonly known form of energy and momentum. We calculate the thermodynamic quantities of Kerr-NUT spacetime. We also investigate the first law of thermodynamics and quantum statistical relation.
Thermodynamics and geometrothermodynamics of regular black hole with nonlinear electrodynamics
Gan, Qiao-Shan; Chen, Ju-Hua; Wang, Yong-Jiu
2016-12-01
In this paper we investigate the phase transition and geometrothermodynamics of regular electrically charged black hole in nonlinear electrodynamics theory coupled to general relativity. We analyze the types of phase transition of the thermodynamic system by calculating its temperature, heat capacity, and free energy, etc. We find that there are second-order phase transitions from the heat capacity for a large value of S. In addition, employing the geometrothermodynamics, we obtain a Legendre invariance metric and find the relationship between the thermodynamical phase transition and the singularity of the curvature scalar in the regular black hole with the nonlinear electrodynamics. Project supported by the National Natural Science Foundation of China (Grant No.10873004).
Regularized Reduced Order Models
Wells, David; Xie, Xuping; Iliescu, Traian
2015-01-01
This paper puts forth a regularization approach for the stabilization of proper orthogonal decomposition (POD) reduced order models (ROMs) for the numerical simulation of realistic flows. Two regularized ROMs (Reg-ROMs) are proposed: the Leray ROM (L-ROM) and the evolve-then-filter ROM (EF-ROM). These new Reg-ROMs use spatial filtering to smooth (regularize) various terms in the ROMs. Two spatial filters are used: a POD projection onto a POD subspace (Proj) and a new POD differential filter (DF). The four Reg-ROM/filter combinations are tested in the numerical simulation of the one-dimensional Burgers equation with a small diffusion coefficient and the three-dimensional flow past a circular cylinder at a low Reynolds number (Re = 100). Overall, the most accurate Reg-ROM/filter combination is EF-ROM-DF. Furthermore, the DF generally yields better results than Proj. Finally, the four Reg-ROM/filter combinations are computationally efficient and generally more accurate than the standard Galerkin ROM.
Thermodynamically admissible boundary conditions for the regularized 13 moment equations
Rana, Anirudh Singh, E-mail: anirudh@uvic.ca [Department of Mechanical and Aerospace Engineering, Gyeongsang National University, Jinju, Gyeongnam 52828 (Korea, Republic of); Struchtrup, Henning, E-mail: struchtr@uvic.ca [Department of Mechanical Engineering, University of Victoria, Victoria, British Columbia V8W 2Y2 (Canada)
2016-02-15
A phenomenological approach to the boundary conditions for linearized R13 equations is derived using the second law of thermodynamics. The phenomenological coefficients appearing in the boundary conditions are calculated by comparing the slip, jump, and thermal creep coefficients with linearized Boltzmann solutions for Maxwell’s accommodation model for different values of the accommodation coefficient. For this, the linearized R13 equations are solved for viscous slip, thermal creep, and temperature jump problems and the results are compared to the solutions of the linearized Boltzmann equation. The influence of different collision models (hard-sphere, Bhatnagar–Gross–Krook, and Maxwell molecules) and accommodation coefficients on the phenomenological coefficients is studied.
New thermodynamic regularity for cesium over the whole liquid range
Ghatee, M H
2001-01-01
In this paper we derive an equation of state for liquid cesium based on a suggested potential function in accord to the characteristics large attraction and soft repulsion at the asymptotes of interaction potentials. By considering the interaction of nearest adjacent atoms in dense fluid, the equation of state predicts that the isotherm is linear function of, where is the compression factor, is the molar volume, and is the molar density. The linear parameters are identified as interaction coefficients related to attraction and repulsion, and are used to evaluate the molecular parameters with interesting implications. The isotherm is intended to resolve the particular thermodynamic properties of alkali metals, which have been known for their unusual change of the nature of intermolecular force as the characteristic metal-nonmetal transition range is approached. When applied to liquid cesium, the isotherms persist linear over the whole liquid range including the metal non-metals transition range and at the crit...
Generalization performance of regularized neural network models
Larsen, Jan; Hansen, Lars Kai
1994-01-01
Architecture optimization is a fundamental problem of neural network modeling. The optimal architecture is defined as the one which minimizes the generalization error. This paper addresses estimation of the generalization performance of regularized, complete neural network models. Regularization...
Microscopic Models for Chemical Thermodynamics
Malyshev, Vadim A.
2011-01-01
We introduce an infinite particle system dynamics, which includes stochastic chemical kinetics models, the classical Kac model and free space movement. We study energy redistribution between two energy types (kinetic and chemical) in different time scales, similar to energy redistribution in the living organisms. One example is considered in great detail, where the model provides main formulas of chemical thermodynamics.
Microscopic Models for Chemical Thermodynamics
Malyshev, V A
2011-01-01
We introduce an infinite particle system dynamics, which includes stochastic chemical kinetics models, the classical Kac model and free space movement. We study energy redistribution between two energy types (kinetic and chemical) in different time scales, similar to energy redistribution in the living cell. One example is considered in great detail, where the model provides main formulas of chemical thermodynamics.
Microscopic Models for Chemical Thermodynamics
Malyshev, V. A.
2005-06-01
We introduce an infinite particle system dynamics, which includes stochastic chemical kinetics models, the classical Kac model and free space movement. We study energy redistribution between two energy types (kinetic and chemical) in different time scales, similar to energy redistribution in the living cell. One example is considered in great detail, where the model provides main formulas of chemical thermodynamics.
Physical model of dimensional regularization
Schonfeld, Jonathan F.
2016-12-15
We explicitly construct fractals of dimension 4-ε on which dimensional regularization approximates scalar-field-only quantum-field theory amplitudes. The construction does not require fractals to be Lorentz-invariant in any sense, and we argue that there probably is no Lorentz-invariant fractal of dimension greater than 2. We derive dimensional regularization's power-law screening first for fractals obtained by removing voids from 3-dimensional Euclidean space. The derivation applies techniques from elementary dielectric theory. Surprisingly, fractal geometry by itself does not guarantee the appropriate power-law behavior; boundary conditions at fractal voids also play an important role. We then extend the derivation to 4-dimensional Minkowski space. We comment on generalization to non-scalar fields, and speculate about implications for quantum gravity. (orig.)
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.
Modeling polycrystals with regular polyhedra
Paulo Rangel Rios
2006-06-01
Full Text Available Polycrystalline structure is of paramount importance to materials science and engineering. It provides an important example of a space-filling irregular network structure that also occurs in foams as well as in certain biological tissues. Therefore, seeking an accurate description of the characteristics of polycrystals is of fundamental importance. Recently, one of the authors (MEG published a paper in which a method was devised of representation of irregular networks by regular polyhedra with curved faces. In Glicksman's method a whole class of irregular polyhedra with a given number of faces, N, is represented by a single symmetrical polyhedron with N curved faces. This paper briefly describes the topological and metric properties of these special polyhedra. They are then applied to two important problems of irregular networks: the dimensionless energy 'cost' of irregular networks, and the derivation of a 3D analogue of the von Neumann-Mullins equation for the growth rate of grains in a polycrystal.
Complexity regularized hydrological model selection
Pande, S.; Arkesteijn, L.; Bastidas, L.A.
2014-01-01
This paper uses a recently proposed measure of hydrological model complexity in a model selection exercise. It demonstrates that a robust hydrological model is selected by penalizing model complexity while maximizing a model performance measure. This especially holds when limited data is available.
Complexity regularized hydrological model selection
Pande, S.; Arkesteijn, L.; Bastidas, L.A.
2014-01-01
This paper uses a recently proposed measure of hydrological model complexity in a model selection exercise. It demonstrates that a robust hydrological model is selected by penalizing model complexity while maximizing a model performance measure. This especially holds when limited data is available.
Thermodynamics of the PNJL model
Ratti, C. [ECT, Villazzano (Trento) (Italy); INFN, Gruppo Collegato di Trento, Povo (Trento) (Italy); Roessner, S.; Thaler, M.A.; Weise, W. [Technische Universitaet Muenchen, Physik-Department, Garching (Germany)
2007-01-15
QCD thermodynamics is investigated by means of the Polyakov-loop-extended Nambu-Jona-Lasinio (PNJL) model, in which quarks couple simultaneously to the chiral condensate and to a background temporal gauge field representing Polyakov loop dynamics. The behaviour of the Polyakov loop as a function of temperature is obtained by minimising the thermodynamic potential of the system. A Taylor series expansion of the pressure is performed. Pressure difference and quark number density are then evaluated up to sixth order in the quark chemical potential and compared to the corresponding lattice data. The validity of the Taylor expansion is discussed within our model through a comparison between the full results and the truncated ones. (orig.)
Thermodynamics of Regular Cosmological Black Holes with the de Sitter Interior
Irina Dymnikova
2011-11-01
Full Text Available We address the question of thermodynamics of regular cosmological spherically symmetric black holes with the de Sitter center. Space-time is asymptotically de Sitter as r → 0 and as r → ∞. A source term in the Einstein equations connects smoothly two de Sitter vacua with different values of cosmological constant: 8πGTμν = Λδμν as r → 0, 8πGTμν = λδμν as r → ∞ with λ < Λ. It represents an anisotropic vacuum dark fluid defined by symmetry of its stress-energy tensor which is invariant under the radial boosts. In the range of the mass parameter Mcr1 ≤ M ≤ Mcr2 it describes a regular cosmological black hole. Space-time in this case has three horizons: a cosmological horizon rc, a black hole horizon rb < rc, and an internal horizon ra < rb, which is the cosmological horizon for an observer in the internal R-region asymptotically de Sitter as r → 0. We present the basicfeatures of space-time geometry and the detailed analysis of thermodynamics of horizons using the Padmanabhan approach relevant for a multi-horizon space-time with a non-zero pressure. We find that in a certain range of parameters M and q =√Λ/λ there exist a global temperature for an observer in the R-region between the black hole horizon rb and cosmological horizon rc. We show that a second-order phase transition occurs in the course of evaporation, where a specific heat is broken and a temperature achieves its maximal value. Thermodynamical preference for a final point of evaporation is thermodynamically stable double-horizon (ra = rb remnant with the positive specific heat and zero temperature.
Thermodynamic modeling of complex systems
Liang, Xiaodong
Offshore reservoirs represent one of the major growth areas of the oil and gas industry, and environmental safety is one of the biggest challenges for the offshore exploration and production. The oil accidents in the Gulf of Mexico in 1979 and 2010 were two of the biggest disasters in history...... after an oil spill. Engineering thermodynamics could be applied in the state-of-the-art sonar products through advanced artificial technology, if the speed of sound, solubility and density of oil-seawater systems could be satisfactorily modelled. The addition of methanol or glycols into unprocessed well...
Modeling the thermodynamics of QCD
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 Model of Transcription Elongation
Tadigotla, Vasisht; O'Maoileidigh, Daibhid; Sengupta, Anirvan; Epshtein, Vitaly; Ebright, Richard; Nudler, Evgeny; Ruckenstein, Andrei
2006-03-01
We present a statistical mechanics approach to the prediction of backtracked pauses in prokaryotic transcription elongation derived from structural models of the transcription elongation complex (TEC). Our algorithm is based on the thermodynamic stability of TEC along the DNA template calculated from the sequence dependent free-energy of DNA-DNA, DNA-RNA and RNA-RNA base pairing associated with (a) the translocation and size fluctuations of the transcription bubble; (b) the changes in the DNA-RNA hybrid; and (c) the changes in the RNA folding free-energy. The calculations involve no adjustable parameters apart from a cutoff used to discriminate paused from non-paused complexes. When applied to 100 experimental pauses in transcription elongation by E. coli RNA polymerase on ten DNA templates the approach produces highly statistically significant results. Transcription elongation is an inherently kinetic process and a simplified kinetic model with the same predictive power is presented separately.
Regularization of turbulence - a comprehensive modeling approach
Geurts, B. J.
2011-12-01
Turbulence readily arises in numerous flows in nature and technology. The large number of degrees of freedom of turbulence poses serious challenges to numerical approaches aimed at simulating and controlling such flows. While the Navier-Stokes equations are commonly accepted to precisely describe fluid turbulence, alternative coarsened descriptions need to be developed to cope with the wide range of length and time scales. These coarsened descriptions are known as large-eddy simulations in which one aims to capture only the primary features of a flow, at considerably reduced computational effort. Such coarsening introduces a closure problem that requires additional phenomenological modeling. A systematic approach to the closure problem, know as regularization modeling, will be reviewed. Its application to multiphase turbulent will be illustrated in which a basic regularization principle is enforced to physically consistently approximate momentum and scalar transport. Examples of Leray and LANS-alpha regularization are discussed in some detail, as are compatible numerical strategies. We illustrate regularization modeling to turbulence under the influence of rotation and buoyancy and investigate the accuracy with which particle-laden flow can be represented. A discussion of the numerical and modeling errors incurred will be given on the basis of homogeneous isotropic turbulence.
Thermodynamically consistent model calibration in chemical kinetics
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
Magnetically charged regular black hole in a model of nonlinear electrodynamics
Ma, Meng-Sen
2015-01-01
We obtain a magnetically charged regular black hole in general relativity. The source to the Einstein field equations is nonlinear electrodynamic field in a physically reasonable model of nonlinear electrodynamics (NED). "Physically" here means the NED model is constructed on the basis of three conditions: the Maxwell asymptotic in the weak electromagnetic field limit; the presence of vacuum birefringence phenomenon; and satisfying the weak energy condition (WEC). In addition, we analyze the thermodynamic properties of the regular black hole in two ways. According to the usual black hole thermodynamics, we calculate the heat capacity at constant charge, from which we know the smaller black hole is more stable. We also employ the horizon thermodynamics to discuss the thermodynamic quantities, especially the heat capacity at constant pressure.
Thermodynamic Modeling of the YO(l.5)-ZrO2 System
Jacobson, Nathan S.; Liu, Zi-Kui; Kaufman, Larry; Zhang, Fan
2003-01-01
The YO1.5-ZrO2 system consists of five solid solutions, one liquid solution, and one intermediate compound. A thermodynamic description of this system is developed, which allows calculation of the phase diagram and thermodynamic properties. Two different solution models are used-a neutral species model with YO1.5 and ZrO2 as the components and a charged species model with Y(+3), Zr(+4), O(-2), and vacancies as components. For each model, regular and sub-regular solution parameters are derived fiom selected equilibrium phase and thermodynamic data.
Thermodynamic Modeling of the YO(l.5)-ZrO2 System
Jacobson, Nathan S.; Liu, Zi-Kui; Kaufman, Larry; Zhang, Fan
2003-01-01
The YO1.5-ZrO2 system consists of five solid solutions, one liquid solution, and one intermediate compound. A thermodynamic description of this system is developed, which allows calculation of the phase diagram and thermodynamic properties. Two different solution models are used-a neutral species model with YO1.5 and ZrO2 as the components and a charged species model with Y(+3), Zr(+4), O(-2), and vacancies as components. For each model, regular and sub-regular solution parameters are derived fiom selected equilibrium phase and thermodynamic data.
Thermodynamic Model of Noise Information Transfer
Hejna, Bohdan
2008-10-01
In this paper we apply a certain unifying physical description of the results of Information Theory. Assuming that heat entropy is a thermodynamic realization of information entropy [2], we construct a cyclical, thermodynamic, average-value model of an information transfer chain [3] as a general heat engine, in particular a Carnot engine, reversible or irreversible. A working medium of the cycle (a thermodynamic system transforming input heat energy) can be considered as a thermodynamic, average-value model or, as such, as a realization of an information transfer channel. We show that in a model realized in this way the extended II. Principle of Thermodynamics is valid [2] and we formulate its information form.
A thermodynamic model of sliding friction
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.
Ratanpal B S; Sharma Jaita
2016-03-01
The charged anisotropic star on paraboloidal space-time is reported by choosing a particular form of radial pressure and electric field intensity. The non-singular solution of Einstein–Maxwell system of equation has been derived and it is shown that the model satisfies all the physical plausibility conditions. It is observed that in the absence of electric field intensity, the model reducesto a particular case of uncharged Sharma and Ratanpal model. It is also observed that the parameter used in the electric field intensity directly affects mass of the star.
Desgranges, C.; Anderson, P. W.; Delhommelle, J.
2017-02-01
Using molecular simulation, we determine the critical properties of Si as well as the loci for several remarkable thermodynamic contours spanning the supercritical region of the phase diagram. We consider a classical three-body potential as well as a quantum (tight-binding) many-body model, and determine the loci for the ideality contours, including the Zeno line and the H line of ideal enthalpy. The two strategies (classical or quantum) lead to strongly asymmetric binodals and to critical properties in good agreement with each other. The Zeno and H lines are found to remain linear over a wide temperature interval, despite the changes in electronic structure undergone by the fluid along these contours. We also show that the classical and quantum model yield markedly different results for the parameters defining the H line, the exponents for the power-laws underlying the line of minima for the isothermal enthalpy and for the density required to achieve ideal behavior, most notably for the enthalpy.
Thermodynamic Model of Afterburning in Explosions
Kuhl, A L; Howard, M; Fried, L
2003-04-23
Thermodynamic states encountered during afterburning of explosion products gases in air were analyzed with the Cheetah code. Results are displayed in the form of Le Chatelier diagrams: the locus of states of specific internal energy versus temperature, for six different condensed explosives charges. Accuracy of the results was confirmed by comparing the fuel and products curves with the heats of detonation and combustion, and species composition as measured in bomb calorimeter experiments. Results were fit with analytic functions u = f ( T ) suitable for specifying the thermodynamic properties required for gas-dynamic models of afterburning in explosions.
Improving a Mars photochemical model with thermodynamics
Delgado-Bonal, A.; Martin-Torres, F. J.; Simoncini, E.
2012-12-01
Different conditions of temperature and pressure drive the chemistry of a planetary atmosphere to different steady states. However, the different thermodynamic conditions are not considered in many studies about the abundance of liquid water, methane or other important compounds called sometimes biomarkers, leading to wrong calculations. We have adapted a photochemical model for Mars atmosphere [1] to the proper thermodynamical conditions and coupled it with realistic profiles of Temperature and Pressure previously calculated with PRAMS GCM. As we have shown previously [2], the influence of T,P and molar fraction in the Gibbs Free Energy calculations and therefore in the kinetics of the gases in a planetary atmosphere has a huge influence in the final steady state and concentrations. The study is applied to different compounds and determine their abundance with real Mars conditions. The existence and reactivity of liquid water on Mars is highly linked with the presence of other compounds in the atmosphere such as Ozone, OH or CH4, and the determination of those also require the thermodynamical studies. [1 ] Franck Lefèvre and François Forget. Observed variations of methane on Mars unexplained by known atmospheric chemistry and physics. Nature 460, 720-723 (6 August 2009) [2] Simoncini E., Delgado-Bonal A., Martin-Torres F.J., Accounting thermodynamic conditions in chemical models of planetary atmospheres. Submitted to Astrophysical Journal.
Expanding Universe: Thermodynamical Aspects From Different Models
Pal, Sridip
2012-01-01
The pivotal point of the paper is to discuss the behavior of temperature, pressure, energy density as a function of volume along with determination of caloric EoS from following two model: $w(z)=w_{0}+w_{1}\\ln(1+z)$ & $ w(z)=-1+\\frac{(1+z)}{3}\\frac{A_{1}+2A_{2}(1+z)}{A_{0}+2A_{1}(1+z)+A_{2}(1+z)^{2}}$. The time scale of instability for this two models is discussed. In the paper we then generalize our result and arrive at general expression for energy density irrespective of the model. The thermodynamical stability for both of the model and the general case is discussed from this viewpoint. We also arrive at a condition on the limiting behavior of thermodynamic parameter to validate the third law of thermodynamics and interpret the general mathematical expression of integration constant $U_{0}$ (what we get while integrating energy conservation equation) physically relating it to number of micro states. The constraint on the allowed values of the parameters of the models is discussed which ascertains stabi...
Analytic regularization of the Yukawa model at finite temperature
Malbouisson, A P C; Svaiter, N F
1996-01-01
We analyse the one-loop fermionic contribution for the scalar effective potential in the temperature dependent Yukawa model. In order to regularize the model a mix between dimensional and analytic regularization procedures is used. We find a general expression for the fermionic contribution in arbitrary spacetime dimension. It is found that in D=3 this contribution is finite.
Patterns of Buyer Behavior: Regularities, Models, and Extensions
Mark Uncles; Andrew Ehrenberg; Kathy Hammond
1995-01-01
Many empirical regularities in the buying behavior of consumers have been linked together into a comprehensive model, the Dirichlet. In this paper we list some of the well-established regularities, show how they are theoretically intertwined, and illustrate how this approach to modeling can assist the marketing analyst.
Modeling thermodynamics of Fe-N phases
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...
Molecular Thermodynamic Model for Associated Polymers
PENG,Chang-Jun(彭昌军); LIU,Hong-Lai(刘洪来); HU,Ying(胡英)
2001-01-01
A molecular thermedynmnic model for homopolyrner and copolymer systems with association segments was establishedby adopting the molecular thermodynamic model for hard-sphere-chain fluid as a reference,a perturbation term contributed by the square-well potential and a contribution of as sociation terms.The latter considers the multi-associated-seg-ments in a chain-like molecule based on the shield-sticky model of chemical association.The model can be used to correlate the pVT of melten homopolymer and copolymer.Good agree-ments with experimental data have been obtained.
Thermodynamic and kinetic modelling: creep resistant materials
Hald, John; Korcakova, L.; Danielsen, Hilmar Kjartansson
2008-01-01
particles and coarsening of MX, M23C6 and Laves phase particles. The modelling provided new insight into the long term stability of new steels. Modelling of the detrimental precipitation of Z phase Cr(V,Nb)N is described, which points to new approaches in alloy development for higher temperatures......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...
Thermodynamic and kinetic modeling of transcriptional pausing
Tadigotla, Vasisht R.; Maoiléidigh, Dáibhid Ó; Sengupta, Anirvan M.; Epshtein, Vitaly; Ebright, Richard H.; Nudler, Evgeny; Ruckenstein, Andrei E.
2006-01-01
We present a statistical mechanics approach for the prediction of backtracked pauses in bacterial transcription elongation derived from structural models of the transcription elongation complex (EC). Our algorithm is based on the thermodynamic stability of the EC along the DNA template calculated from the sequence-dependent free energy of DNA–DNA, DNA–RNA, and RNA–RNA base pairing associated with (i) the translocational and size fluctuations of the transcription bubble; (ii) changes in the as...
Standard Model thermodynamics across the electroweak crossover
Laine, M.; Meyer, M. [Institute for Theoretical Physics, Albert Einstein Center, University of Bern, Sidlerstrasse 5, CH-3012 Bern (Switzerland)
2015-07-22
Even though the Standard Model with a Higgs mass m{sub \\tiny H}=125 GeV possesses no bulk phase transition, its thermodynamics still experiences a “soft point” at temperatures around T=160 GeV, with a deviation from ideal gas thermodynamics. Such a deviation may have an effect on precision computations of weakly interacting dark matter relic abundances if their mass is in the few TeV range, or on leptogenesis scenarios operating in this temperature range. By making use of results from lattice simulations based on a dimensionally reduced effective field theory, we estimate the relevant thermodynamic functions across the crossover. The results are tabulated in a numerical form permitting for their insertion as a background equation of state into cosmological particle production/decoupling codes. We find that Higgs dynamics induces a non-trivial “structure” visible e.g. in the heat capacity, but that in general the largest radiative corrections originate from QCD effects, reducing the energy density by a couple of percent from the free value even at T>160 GeV.
Thermodynamic Modeling of Savannah River Evaporators
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.
Thermodynamic modeling of CO2 mixtures
Bjørner, Martin Gamel
performed satisfactorily and predicted the general behavior of the systems, but qCPA used fewer adjustable parameters to achieve similar predictions. It has been demonstrated that qCPA is a promising model which, compared to CPA, systematically improves the predictions of the experimentally determined phase......, accurate predictions of the thermodynamic properties and phase equilibria of mixtures containing CO2 are challenging with classical models such as the Soave-Redlich-Kwong (SRK) equation of state (EoS). This is believed to be due to the fact, that CO2 has a large quadrupole moment which the classical models...... do not explicitly account for. In this thesis, in an attempt to obtain a physically more consistent model, the cubicplus association (CPA) EoS is extended to include quadrupolar interactions. The new quadrupolar CPA (qCPA) can be used with the experimental value of the quadrupolemoment...
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.
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
A thermodynamic model for coal gas outbursts
Toth, J.; Lakatos, J. (Hungarian Academy of Sciences (Hungary). Research Lab. for Mining Chemistry)
1994-06-01
A thermodynamic model-scheme has been formulated based on the laboratory modelling results of gas/coal outbursts and sorption properties of the gas/coal systems. The sorption properties include the inversion of sorption isotherms, the maximum characters of isobar functions, the activated sorption of gases in coal (methane, carbon-dioxide, nitrogen, ethane) and two equilibria (a metastable and a stable one) in the coal/gas systems. The basic idea of the model is that between the two equilibria exists a potential barrier. When this barrier is crossed by the gas sorbed in the bulk phase of coal a considerable amount of energy is released. This energy may be stored in a definite volume of the rock and if it becomes greater than the compressive strength of the coal the outburst takes place. 4 refs., 5 figs.
Thermodynamic modeling of lead blast furnace
TAN Peng-fu
2005-01-01
A thermodynamic model was developed to predict the distribution behavior of Cu,Fe,S,O,Pb,Zn,As,and the heat balance in a lead blast furnace.The modeling results are validated by the plant data of a lead smelter in Kazakhstan.The model can be used to predict any set of controllable process parameters such as feed composition,smelting temperature,degree of oxygen enrichment and volume of oxygen-enriched air.The effects of the blast air,industrial oxygen,and coke charge on the distribution of Cu,Fe,S,O,Pb,Zn,As,the heat balance,and the lead loss in slag,were presented and discussed.
Regularization of a Light-Front Qqq Model
Suisso, E F; Frederico, T; Frederico, Tobias
2003-01-01
We study the mass of the ground state of Qqq system using differents regularization schemes of the relativistic integral equation obtnaide with a flavor independente contact interaction in a QCD-inspired model. We calculated the masses of the spin 1/2 low-lying states of the $\\Lambda^0$, $\\Lambda^{+}_c$ and $\\Lambda_{b}^{0}$ for differentes values of the regularization cut-off parameter with a fixed nucleon mass. Our results are remarkable agreement with the experimental data.
A model and regularization scheme for ultrasonic beamforming clutter reduction.
Byram, Brett; Dei, Kazuyuki; Tierney, Jaime; Dumont, Douglas
2015-11-01
Acoustic clutter produced by off-axis and multipath scattering is known to cause image degradation, and in some cases these sources may be the prime determinants of in vivo image quality. We have previously shown some success addressing these sources of image degradation by modeling the aperture domain signal from different sources of clutter, and then decomposing aperture domain data using the modeled sources. Our previous model had some shortcomings including model mismatch and failure to recover B-Mode speckle statistics. These shortcomings are addressed here by developing a better model and by using a general regularization approach appropriate for the model and data. We present results with L1 (lasso), L2 (ridge), and L1/L2 combined (elastic-net) regularization methods. We call our new method aperture domain model image reconstruction (ADMIRE). Our results demonstrate that ADMIRE with L1 regularization, or weighted toward L1 in the case of elastic-net regularization, have improved image quality. L1 by itself works well, but additional improvements are seen with elastic-net regularization over the pure L1 constraint. On in vivo example cases, L1 regularization showed mean contrast improvements of 4.6 and 6.8 dB on fundamental and harmonic images, respectively. Elastic net regularization (α = 0.9) showed mean contrast improvements of 17.8 dB on fundamental images and 11.8 dB on harmonic images. We also demonstrate that in uncluttered Field II simulations the decluttering algorithm produces the same contrast, contrast-tonoise ratio, and speckle SNR as normal B-mode imaging, demonstrating that ADMIRE preserves typical image features.
Thermodynamic watershed hydrological model: Constitutive relationship
2008-01-01
The representative elementary watershed (REW) approach proposed by Reggiani et al. was the first attempt to develop scale adaptable equations applicable directly at the macro scale. Tian et al. extended the initial definition of REW for simulating the energy related processes, and re-organized the deriving procedure of balance equations so that additional sub-regions and substances could be easily incorpo-rated. The resultant ordinary differential equation set can simulate various hydro-logical processes in a physically reasonable way. However, constitutive and geo-metric relationships have not been developed for Tian et al.’s equation set, which are necessary for the thermodynamic watershed hydrological model to apply in hydrological modeling practice. In this work, the constitutive equations for mass exchange terms and momentum exchange terms were developed as well as geo-metric relationships. The closed ordinary differential equation set with nine equa-tions was finally obtained.
Thermodynamic watershed hydrological model: Constitutive relationship
TIAN FuQiang; HU HePing; LEI ZhiDong
2008-01-01
The representative elementary watershed (REW) approach proposed by Reggiani et al. Was the first attempt to develop scale adaptable equations applicable directly at the macro scale. Tian et al. Extended the initial definition of REW for simulating the energy related processes, and re-organized the deriving procedure of balance equations so that additional sub-regions and substances could be easily incorpo- rated. The resultant ordinary differential equation set can simulate various hydro- logical processes in a physically reasonable way. However, constitutive and geo- metric relationships have not been developed for Tian et al.'s equation set, which are necessary for the thermodynamic watershed hydrological model to apply in hydrological modeling practice. In this work, the constitutive equations for mass exchange terms and momentum exchange terms were developed as well as geo- metric relationships. The closed ordinary differential equation set with nine equations was finally obtained.
Consistent regularization and renormalization in models with inhomogeneous phases
Adhikari, Prabal
2016-01-01
In many models in condensed matter physics and high-energy physics, one finds inhomogeneous phases at high density and low temperature. These phases are characterized by a spatially dependent condensate or order parameter. A proper calculation requires that one takes the vacuum fluctuations of the model into account. These fluctuations are ultraviolet divergent and must be regularized. We discuss different consistent ways of regularizing and renormalizing quantum fluctuations, focusing on a symmetric energy cutoff scheme and dimensional regularization. We apply these techniques calculating the vacuum energy in the NJL model in 1+1 dimensions in the large-$N_c$ limit and the 3+1 dimensional quark-meson model in the mean-field approximation both for a one-dimensional chiral-density wave.
Consistent regularization and renormalization in models with inhomogeneous phases
Adhikari, Prabal; Andersen, Jens O.
2017-02-01
In many models in condensed matter and high-energy physics, one finds inhomogeneous phases at high density and low temperature. These phases are characterized by a spatially dependent condensate or order parameter. A proper calculation requires that one takes the vacuum fluctuations of the model into account. These fluctuations are ultraviolet divergent and must be regularized. We discuss different ways of consistently regularizing and renormalizing quantum fluctuations, focusing on momentum cutoff, symmetric energy cutoff, and dimensional regularization. We apply these techniques calculating the vacuum energy in the Nambu-Jona-Lasinio model in 1 +1 dimensions in the large-Nc limit and in the 3 +1 dimensional quark-meson model in the mean-field approximation both for a one-dimensional chiral-density wave.
Nondissipative Velocity and Pressure Regularizations for the ICON Model
Restelli, M.; Giorgetta, M.; Hundertmark, T.; Korn, P.; Reich, S.
2009-04-01
A challenging aspect in the numerical simulation of atmospheric and oceanic flows is the multiscale character of the problem both in space and time. The small spacial scales are generated by the turbulent energy and enstrophy cascades, and are usually dealt with by means of turbulence parametrizations, while the small temporal scales are governed by the propagation of acoustic and gravity waves, which are of little importance for the large scale dynamics and are often eliminated by means of a semi-implicit time discretization. We propose to treat both phenomena of subgrid turbulence and temporal scale separation in a unified way by means of nondissipative regularizations of the underlying model equations. More precisely, we discuss the use of two regularized equation sets: the velocity regularization, also know as Lagrangian averaged Navier-Stokes system, and the pressure regularization. Both regularizations are nondissipative since they do not enhance the dissipation of energy and enstrophy of the flow. The velocity regularization models the effects of the subgrid velocity fluctuations on the mean flow, it has thus been proposed as a turbulence parametrization and it has been found to yield promising results in ocean modeling [HHPW08]. In particular, the velocity regularization results in a higher variability of the numerical solution. The pressure regularization, discussed in [RWS07], modifies the propagation of acoustic and gravity waves so that the resulting system can be discretized explicitly in time with time steps analogous to those allowed by a semi-implicit method. Compared to semi-implicit time integrators, however, the pressure regularization takes fully into account the geostrophic balance of the flow. We discuss here the implementation of the velocity and pressure regularizations within the numerical framework of the ICON general circulation model (GCM) [BR05] for the case of the rotating shallow water system, showing how the original numerical
Two vortex-blob regularization models for vortex sheet motion
Sohn, Sung-Ik
2014-04-01
Evolving vortex sheets generally form singularities in finite time. The vortex blob model is an approach to regularize the vortex sheet motion and evolve past singularity formation. In this paper, we thoroughly compare two such regularizations: the Krasny-type model and the Beale-Majda model. It is found from a linear stability analysis that both models have exponentially decaying growth rates for high wavenumbers, but the Beale-Majda model has a faster decaying rate than the Krasny model. The Beale-Majda model thus gives a stronger regularization to the solution. We apply the blob models to the two example problems: a periodic vortex sheet and an elliptically loaded wing. The numerical results show that the solutions of the two models are similar in large and small scales, but are fairly different in intermediate scales. The sheet of the Beale-Majda model has more spiral turns than the Krasny-type model for the same value of the regularization parameter δ. We give numerical evidences that the solutions of the two models agree for an increasing amount of spiral turns and tend to converge to the same limit as δ is decreased. The inner spiral turns of the blob models behave differently with the outer turns and satisfy a self-similar form. We also examine irregular motions of the sheet at late times and find that the irregular motions shrink as δ is decreased. This fact suggests a convergence of the blob solution to the weak solution of infinite regular spiral turns.
Calculation of Thermodynamic Parameters for Freundlich and Temkin Isotherm Models
ZHANGZENGQIANG; ZHANGYIPING; 等
1999-01-01
Derivation of the Freundlich and Temkin isotherm models from the kinetic adsorption/desorption equations was carried out to calculate their thermodynamic equilibrium constants.The calculation formulase of three thermodynamic parameters,the standard molar Gibbs free energy change,the standard molar enthalpy change and the standard molar entropy change,of isothermal adsorption processes for Freundlich and Temkin isotherm models were deduced according to the relationship between the thermodynamic equilibrium constants and the temperature.
Nonlocal regularization of abelian models with spontaneous symmetry breaking
Clayton, M. A.
2001-01-01
We demonstrate how nonlocal regularization is applied to gauge invariant models with spontaneous symmetry breaking. Motivated by the ability to find a nonlocal BRST invariance that leads to the decoupling of longitudinal gauge bosons from physical amplitudes, we show that the original formulation of the method leads to a nontrivial relationship between the nonlocal form factors that can appear in the model.
Nonequilibrium Thermodynamic Model of Manganese Carbonate Oxidation
郝瑞霞; 彭省临
1999-01-01
Manganese carbonate can be converted to many kinds of manganese oxides when it is aerated in air and oxygen.Pure manganese carbonate can be changed into Mn3O4 and γ-MnOOH,and manganese carbonate ore can be converted to MnO2 under the air-aerating and oxygen-aerating circumstances.The oxidation process of manganese carbonate is a changing process of mineral association,and is also a converting process of valence of manganese itself.Not only equilibrium stat,but also nonequilibrium state are involved in this whole process,This process is an irreversible heterogeneous complex reaction,and oberys the nonequilibrium thermodynamic model,The oxidation rate of manganese cabonate is controlled by many factors,especially nonmanganese metallic ions which play an important role in the oxidation process of manganese carbonate.
A thermodynamic counterpart of the Axelrod model of social influence
Gandica, Y; Bonalde, I
2012-01-01
We propose a thermodynamic version of the Axelrod model of social influence. In one-dimensional lattices, the thermodynamic model becomes a Potts model of several coupled chains with a site (agent) interaction that increases with the site matching traits. We analytically calculate thermodynamic and critical properties for a one-dimensional system and show that an order-disorder phase transition only occurs at T=0 independent of the number of cultural traits q and features F of the agents. We find that the parameter q does not induce any transition or anomaly in the thermodynamic model, as it does in the standard social model that violates detailed balance. The one-dimensional thermodynamic Axelrod model belongs to the same universality class of the Ising and Potts models notwithstanding the increase of the internal dimension of the local degree of freedom (agent).
Models with hidden regular variation: Generation and detection
Bikramjit Das
2015-12-01
Full Text Available We review the notions of multivariate regular variation (MRV and hidden regular variation (HRV for distributions of random vectors and then discuss methods for generating models exhibiting both properties concentrating on the non-negative orthant in dimension two. Furthermore we suggest diagnostic techniques that detect these properties in multivariate data and indicate when models exhibiting both MRV and HRV are plausible fits for the data. We illustrate our techniques on simulated data, as well as two real Internet data sets.
A constitutive model for magnetostriction based on thermodynamic framework
Ho, Kwangsoo
2016-08-01
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.
Thermodynamic and kinetic modeling of transcriptional pausing.
Tadigotla, Vasisht R; O Maoiléidigh, Dáibhid; Sengupta, Anirvan M; Epshtein, Vitaly; Ebright, Richard H; Nudler, Evgeny; Ruckenstein, Andrei E
2006-03-21
We present a statistical mechanics approach for the prediction of backtracked pauses in bacterial transcription elongation derived from structural models of the transcription elongation complex (EC). Our algorithm is based on the thermodynamic stability of the EC along the DNA template calculated from the sequence-dependent free energy of DNA-DNA, DNA-RNA, and RNA-RNA base pairing associated with (i) the translocational and size fluctuations of the transcription bubble; (ii) changes in the associated DNA-RNA hybrid; and (iii) changes in the cotranscriptional RNA secondary structure upstream of the RNA exit channel. The calculations involve no adjustable parameters except for a cutoff used to discriminate paused from nonpaused complexes. When applied to 100 experimental pauses in transcription elongation by Escherichia coli RNA polymerase on 10 DNA templates, the approach produces statistically significant results. We also present a kinetic model for the rate of recovery of backtracked paused complexes. A crucial ingredient of our model is the incorporation of kinetic barriers to backtracking resulting from steric clashes of EC with the cotranscriptionally generated RNA secondary structure, an aspect not included explicitly in previous attempts at modeling the transcription elongation process.
Global Regularity for Several Incompressible Fluid Models with Partial Dissipation
Wu, Jiahong; Xu, Xiaojing; Ye, Zhuan
2017-09-01
This paper examines the global regularity problem on several 2D incompressible fluid models with partial dissipation. They are the surface quasi-geostrophic (SQG) equation, the 2D Euler equation and the 2D Boussinesq equations. These are well-known models in fluid mechanics and geophysics. The fundamental issue of whether or not they are globally well-posed has attracted enormous attention. The corresponding models with partial dissipation may arise in physical circumstances when the dissipation varies in different directions. We show that the SQG equation with either horizontal or vertical dissipation always has global solutions. This is in sharp contrast with the inviscid SQG equation for which the global regularity problem remains outstandingly open. Although the 2D Euler is globally well-posed for sufficiently smooth data, the associated equations with partial dissipation no longer conserve the vorticity and the global regularity is not trivial. We are able to prove the global regularity for two partially dissipated Euler equations. Several global bounds are also obtained for a partially dissipated Boussinesq system.
Global Regularity for Several Incompressible Fluid Models with Partial Dissipation
Wu, Jiahong; Xu, Xiaojing; Ye, Zhuan
2016-09-01
This paper examines the global regularity problem on several 2D incompressible fluid models with partial dissipation. They are the surface quasi-geostrophic (SQG) equation, the 2D Euler equation and the 2D Boussinesq equations. These are well-known models in fluid mechanics and geophysics. The fundamental issue of whether or not they are globally well-posed has attracted enormous attention. The corresponding models with partial dissipation may arise in physical circumstances when the dissipation varies in different directions. We show that the SQG equation with either horizontal or vertical dissipation always has global solutions. This is in sharp contrast with the inviscid SQG equation for which the global regularity problem remains outstandingly open. Although the 2D Euler is globally well-posed for sufficiently smooth data, the associated equations with partial dissipation no longer conserve the vorticity and the global regularity is not trivial. We are able to prove the global regularity for two partially dissipated Euler equations. Several global bounds are also obtained for a partially dissipated Boussinesq system.
Thermodynamic modeling of the Co-Fe-O system
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...
A novel kernel regularized nonhomogeneous grey model and its applications
Ma, Xin; Hu, Yi-sheng; Liu, Zhi-bin
2017-07-01
The nonhomogeneous grey model (NGM) is a novel tool for time series forecasting, which has attracted considerable interest of research. However, the existing nonhomogeneous grey models may be inefficient to predict the complex nonlinear time series sometimes due to the linearity of the differential or difference equations based on which these models are developed. In order to enhance the accuracy and applicability of the NGM model, the kernel method in the statistical learning theory has been utilized to build a novel kernel regularized nonhomogeneous grey model, which is abbreviated as the KRNGM model. The KRNGM model is represented by a differential equation which contains a nonlinear function of t. By constructing the regularized problem and using the kernel function which satisfies the Mercer's condition, the parameters estimation of KRNGM model only involves in solving a set of linear equations, and the nonlinear function in the KRNGM model can be expressed as a linear combination of the Lagrangian multipliers and the selected kernel function, and then the KRNGM model can be solved numerically. Two case studies of petroleum production forecasting are carried to illustrate the effectiveness of the KRNGM model, comparing to the existing nonhomogeneous models. The results show that the KRNGM model outperforms the existing NGM, ONGM, NDGM model significantly.
Thermodynamics of water modeled using ab initio simulations
Weber, Valéry
2010-01-01
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal energy and hence also the excess entropy are not. Our work emphasizes the importance of thermodynamic characterization in assessing the quality of electron density functionals in describing liquid water and hydration phenomena.
Regularization method for calibrated POD reduced-order models
El Majd Badr Abou
2014-01-01
Full Text Available In this work we present a regularization method to improve the accuracy of reduced-order models based on Proper Orthogonal Decomposition. The bench mark configuration retained corresponds to a case of relatively simple dynamics: a two-dimensional flow around a cylinder for a Reynolds number of 200. Finally, we show for this flow configuration that this procedure is efficient in term of reduction of errors.
Formulations of moist thermodynamics for atmospheric modelling
Marquet, Pascal
2015-01-01
Internal energy, enthalpy and entropy are the key quantities to study thermodynamic properties of the moist atmosphere, because they correspond to the First (internal energy and enthalpy) and Second (entropy) Laws of thermodynamics. The aim of this chapter is to search for analytical formulas for the specific values of enthalpy and entropy and for the moist-air mixture composing the atmosphere. The Third Law of thermodynamics leads to the definition of absolute reference values for thermal enthalpies and entropies of all atmospheric species. It is shown in this Chapter 22 that it is possible to define and compute a general moist-air entropy potential temperature, which is really an equivalent of the moist-air specific entropy in all circumstances (saturated, or not saturated). Similarly, it is shown that it is possible to define and compute the moist-air specific enthalpy, which is different from the thermal part of what is called Moist-Static-Energy in atmospheric studies.
Molecular Thermodynamic Model for Polyelectrolyte Solutions with Added Salts
ZHANGBo; CAIJun; 等
2002-01-01
A molecular thermodynamic model of polyelectrolyte developed previously was extended to polyelectrolyte solutions with added salts.Thermodynamic properties,such as activity coefficients of polyelectrolytes or added salts and osmotic coefficients of solvent, of a number of aqueous mixtures of polyelectrolytes and salts are analyzed with the proposed model.Successful correlation is obtained in the range of moderate or higher polyion concentration.For the same sample,thermodynamic properties of polyelectrolytes with and without simple electrolytes can be predicted mutually using parameters from regression data.
Kinetic, equilibrium and thermodynamic modelling of the sorption of ...
Kinetic, equilibrium and thermodynamic modelling of the sorption of metals ... Batch sorption studies were conducted to assess the potential of a ... negative Ea values, indicating their preference to bind to low-energy sites. ... Article Metrics.
一类非奇异黑洞的热力学稳定性%Thermodynamic Stability of the Regular Black Hole
马孟森; 马亚琴
2015-01-01
黑洞也是一种热力学系统，则对于黑洞通常的热力学定律也应该成立。基于此，研究了巴丁黑洞的热力学量及其热力学稳定性。结果表明巴丁黑洞的熵应该仍然是贝肯斯坦-霍金熵，但是巴丁黑洞的质量不再是该系统的内能。利用重新定义的巴丁黑洞内能，计算了热容量和热力学曲率，以此分析了巴丁黑洞的热力学稳定性和相变。%Black hole is a type of thermodynamic system, thus the usual thermodynamic laws should be established. On the basis of this belief, we study thermodynamics of Bardeen black hole. It is shown that the entropy of the black hole still obeys the Bekenstein-Hawking area law, however, the black hole mass M can no longer be considered as the internal energy of the black hole thermodynamic system. Using this redefined internal energy of regular black holes in the first law, we calculate the heat capacity and thermodynamic curvature to understand the stability of the Bardeen black holes.
Regularization Paths for Generalized Linear Models via Coordinate Descent
Jerome Friedman
2010-02-01
Full Text Available We develop fast algorithms for estimation of generalized linear models with convex penalties. The models include linear regression, two-class logistic regression, and multi- nomial regression problems while the penalties include ℓ1 (the lasso, ℓ2 (ridge regression and mixtures of the two (the elastic net. The algorithms use cyclical coordinate descent, computed along a regularization path. The methods can handle large problems and can also deal efficiently with sparse features. In comparative timings we find that the new algorithms are considerably faster than competing methods.
Chaotic and regular instantons in helical shell models of turbulence
De Pietro, Massimo; Biferale, Luca
2016-01-01
Shell models of turbulence have a finite-time blowup, i.e. the enstrophy diverges while the single shell velocities stay finite, in the inviscid limit. The signature of this blowup is represented by self-similar instantonic structures traveling coherently through the inertial range. These solutions might influence the energy transfer and the anomalous scaling properties empirically observed for the forced and viscous models. In this paper we present a study of the instantonic solutions for a class of shell-models of turbulence based on the exact decomposition of the Navier-Stokes equations in helical eigenstates. We found that depending on the helical structure of the shell interactions instantons are chaotic or regular. Some instantonic solutions tend to recover mirror symmetry for scales small enough. All models that have anomalous scaling develop regular non-chaotic instantons. Vice-versa, models that have mean field non-anomalous scaling in the stationary regime are those that have chaotic instantons. Fin...
Modeling the Jovian subnebula: II - Composition of regular satellites ices
Mousis, O; Mousis, Olivier; Alibert, Yann
2005-01-01
We use the evolutionary turbulent model of Jupiter's subnebula described by Alibert et al. (2005a) to constrain the composition of ices incorporated in its regular icy satellites. We consider CO2, CO, CH4, N2, NH3, H2S, Ar, Kr, and Xe as the major volatile species existing in the gas-phase of the solar nebula. All these volatile species, except CO2 which crystallized as a pure condensate, are assumed to be trapped by H2O to form hydrates or clathrate hydrates in the solar nebula. Once condensed, these ices were incorporated into the growing planetesimals produced in the feeding zone of proto-Jupiter. Some of these solids then flowed from the solar nebula to the subnebula, and may have been accreted by the forming Jovian regular satellites. We show that ices embedded in solids entering at early epochs into the Jovian subdisk were all vaporized. This leads us to consider two different scenarios of regular icy satellites formation in order to estimate the composition of the ices they contain. In the first scenar...
Thermodynamic Behavior of particular $f(R,T)$ Gravity Models
Sharif, M
2014-01-01
We investigate the thermodynamics at the apparent horizon of the FRW universe in $f(R,T)$ theory under non-equilibrium description. The laws of thermodynamics have been discussed for two particular models of $f(R,T)$ theory. The first law of thermodynamics is expressed in the form of Clausius relation $T_hd\\hat{S}_h=\\delta{Q}$, where $\\delta{Q}=-d\\hat{E}+Wd\\mathbb{V}+T_hd_{\\jmath}\\hat{S}$ is the energy flux across the horizon and $d_{\\jmath}\\hat{S}$ is the entropy production term. Furthermore, the conditions to preserve the generalized second law of thermodynamics are established with the constraints of positive temperature and attractive gravity. We have illustrated our results for some concrete models in this theory.
The effect of the regular solution model in the condensation of protoplanetary dust
Pignatale, Francesco C; Taquet, Vianney; Brooks, Geoffrey; Liffman, Kurt
2011-01-01
We utilize a chemical equilibrium code in order to study the condensation process which occurs in protoplanetary discs during the formation of the first solids. The model specifically focuses on the thermodynamic behaviour on the solid species assuming the regular solution model. For each solution, we establish the relationship between the activity of the species, the composition and the temperature using experimental data from the literature. We then apply the Gibbs free energy minimization method and study the resulting condensation sequence for a range of temperatures and pressures within a protoplanetary disc. Our results using the regular solution model show that grains condense over a large temperature range and therefore throughout a large portion of the disc. In the high temperature region (T > 1400 K) Ca-Al compounds dominate and the formation of corundum is sensitive to the pressure. The mid-temperature region is dominated by Fe(s) and silicates such as Mg2SiO4 and MgSiO3 . The chemistry of forsteri...
Models of cuspy triaxial stellar systems. II. Regular orbits
Muzzio, J C; Zorzi, A F
2012-01-01
In the first paper of this series we used the N--body method to build a dozen cuspy (gamma ~ 1) triaxial models of stellar systems, and we showed that they were highly stable over time intervals of the order of a Hubble time, even though they had very large fractions of chaotic orbits (more than 85 per cent in some cases). The models were grouped in four sets, each one comprising models morphologically resembling E2, E3, E4 and E5 galaxies, respectively. The three models within each set, although different, had the same global properties and were statistically equivalent. In the present paper we use frequency analysis to classify the regular orbits of those models. The bulk of those orbits are short axis tubes (SATs), with a significant fraction of long axis tubes (LATs) in the E2 models that decreases in the E3 and E4 models to become negligibly small in the E5 models. Most of the LATs in the E2 and E3 models are outer LATs, but the situation reverses in the E4 and E5 models where the few LATs are mainly inn...
Regularization for Cox's Proportional Hazards Model With NP-Dimensionality
Bradic, Jelena; Jiang, Jiancheng
2010-01-01
High throughput genetic sequencing arrays with thousands of measurements per sample and a great amount of related censored clinical data have increased demanding need for better measurement specific model selection. In this paper we establish strong oracle properties of non-concave penalized methods for {\\it non-polynomial} (NP) dimensional data with censoring in the framework of Cox's proportional hazards model. A class of folded-concave penalties are employed and both LASSO and SCAD are discussed specifically. We unveil the question under which dimensionality and correlation restrictions can an oracle estimator be constructed and grasped. It is demonstrated that non-concave penalties lead to significant reduction of the "irrepresentable condition" needed for LASSO model selection consistency. The large deviation result for martingales, bearing interests of its own, is developed for characterizing the strong oracle property. Moreover, the non-concave regularized estimator, is shown to achieve asymptotically ...
Optimization of the Regularization in Background and Foreground Modeling
Si-Qi Wang
2014-01-01
Full Text Available Background and foreground modeling is a typical method in the application of computer vision. The current general “low-rank + sparse” model decomposes the frames from the video sequences into low-rank background and sparse foreground. But the sparse assumption in such a model may not conform with the reality, and the model cannot directly reflect the correlation between the background and foreground either. Thus, we present a novel model to solve this problem by decomposing the arranged data matrix D into low-rank background L and moving foreground M. Here, we only need to give the priori assumption of the background to be low-rank and let the foreground be separated from the background as much as possible. Based on this division, we use a pair of dual norms, nuclear norm and spectral norm, to regularize the foreground and background, respectively. Furthermore, we use a reweighted function instead of the normal norm so as to get a better and faster approximation model. Detailed explanation based on linear algebra about our two models will be presented in this paper. By the observation of the experimental results, we can see that our model can get better background modeling, and even simplified versions of our algorithms perform better than mainstream techniques IALM and GoDec.
Evaluation of the Thermodynamic Models for the Thermal Diffusion Factor
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 Drickame...
A Thermodynamic Point of View on Dark Energy Models
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.
Thermodynamic state ensemble models of cis-regulation.
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.
A Dissipative Model for Hydrogen Storage: Existence and Regularity Results
Chiodaroli, Elisabetta
2010-01-01
We prove global existence of a solution to an initial and boundary value problem for a highly nonlinear PDE system. The problem arises from a termomechanical dissipative model describing hydrogen storage by use of metal hydrides. In order to treat the model from an analytical point of view, we formulate it as a phase transition phenomenon thanks to the introduction of a suitable phase variable. Continuum mechanics laws lead to an evolutionary problem involving three state variables: the temperature, the phase parameter and the pressure. The problem thus consists of three coupled partial differential equations combined with initial and boundary conditions. Existence and regularity of the solutions are here investigated by means of a time discretization-a priori estimate-passage to the limit procedure joined with compactness and monotonicity arguments.
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.
SPATIAL MODELING OF SOLID-STATE REGULAR POLYHEDRA (SOLIDS OF PLATON IN AUTOCAD SYSTEM
P. V. Bezditko
2009-03-01
Full Text Available This article describes the technology of modeling regular polyhedra by graphic methods. The authors came to the conclusion that in order to create solid models of regular polyhedra the method of extrusion is best to use.
Thermodynamic modeling of the Au-Sb-Si ternary system
Wang, J., E-mail: jiang.wang@empa.ch [School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin, Guangxi 541004 (China); Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Joining and Interface Technology, Uberlandstrasse 129, Duebendorf, Zuerich CH-8600 (Switzerland); Liu, Y.J. [Western Transportation Institute, Montana State University, Bozeman, MT 59715 (United States); Liu, L.B. [School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083 (China); Zhou, H.Y. [School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin, Guangxi 541004 (China); Jin, Z.P. [School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083 (China)
2011-02-10
Research highlights: > Thermodynamic optimization of the Au-Sb binary system was updated. > The Si-Sb binary system was assessed from critical review of experimental information. > Thermodynamic modeling of the Au-Sb-Si ternary system was performed. > The phase relations of this ternary system are useful to design Au-based solders. - Abstract: Thermodynamic optimization of the Au-Sb binary system was updated as well as the Si-Sb binary system was assessed thermodynamically using the CALPHAD method based on the critical review of the available experimental information from the published literature. The solution phases including liquid, fcc{sub A}1(Au), diamond{sub A}4(Si) and rhombohedral{sub A}7(Sb), are modeled as substitutional solutions and their excess Gibbs energies are expressed by a Redlich-Kister polynomial. The solubility of Si in the intermetallic compound AuSb{sub 2} is not taken into account because of the lack of experimental information. Combined with previous assessment of the Au-Si binary system, thermodynamic modeling of the Au-Sb-Si ternary system was performed to reproduce well the measured phase equilibria. The liquidus projection and several vertical sections of this ternary system were calculated, which are in reasonable agreement with the reported experimental data.
Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates
Chaka, Anne M.; Felmy, Andrew R.
2014-03-28
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 analogs 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.
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.
A Thermodynamic Mixed-Solid Asphaltene Precipitation Model
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...
Regularized multivariate regression models with skew-t error distributions
Chen, Lianfu
2014-06-01
We consider regularization of the parameters in multivariate linear regression models with the errors having a multivariate skew-t distribution. An iterative penalized likelihood procedure is proposed for constructing sparse estimators of both the regression coefficient and inverse scale matrices simultaneously. The sparsity is introduced through penalizing the negative log-likelihood by adding L1-penalties on the entries of the two matrices. Taking advantage of the hierarchical representation of skew-t distributions, and using the expectation conditional maximization (ECM) algorithm, we reduce the problem to penalized normal likelihood and develop a procedure to minimize the ensuing objective function. Using a simulation study the performance of the method is assessed, and the methodology is illustrated using a real data set with a 24-dimensional response vector. © 2014 Elsevier B.V.
胡继敏; 金家善; 严志腾
2013-01-01
The thermodynamic charge performance of a variable-mass thermodynamic system was investigated by the simulation modeling and experimental analysis. Three sets of experiments were conducted for various charge time and charge steam flow under three different control strategies of charge valve. Characteristic performance parameters from the average sub-cooled degree and the charging energy coefficient point of views were also defined to evaluate and predict the charge performance of system combined with the simulation model and experimental data. The results show that the average steam flow reflects the average sub-cooled degree qualitatively, while the charging energy coefficients of 74.6%, 69.9% and 100% relate to the end value of the average sub-cooled degree at 2.1, 2.9 and 0 respectively for the three sets of experiments. The mean and maximum deviations of the results predicted from those by experimental data are smaller than 6.8% and 10.8%, respectively. In conclusion, the decrease of average steam flow can effectively increase the charging energy coefficient in the same charge time condition and therefore improve the thermodynamic charge performance of system. While the increase of the charging energy coefficient by extending the charge time needs the consideration of the operating frequency for steam users.
Systematic assignment of thermodynamic constraints in metabolic network models
Heinemann Matthias
2006-11-01
Full Text Available Abstract Background The availability of genome sequences for many organisms enabled the reconstruction of several genome-scale metabolic network models. Currently, significant efforts are put into the automated reconstruction of such models. For this, several computational tools have been developed that particularly assist in identifying and compiling the organism-specific lists of metabolic reactions. In contrast, the last step of the model reconstruction process, which is the definition of the thermodynamic constraints in terms of reaction directionalities, still needs to be done manually. No computational method exists that allows for an automated and systematic assignment of reaction directions in genome-scale models. Results We present an algorithm that – based on thermodynamics, network topology and heuristic rules – automatically assigns reaction directions in metabolic models such that the reaction network is thermodynamically feasible with respect to the production of energy equivalents. It first exploits all available experimentally derived Gibbs energies of formation to identify irreversible reactions. As these thermodynamic data are not available for all metabolites, in a next step, further reaction directions are assigned on the basis of network topology considerations and thermodynamics-based heuristic rules. Briefly, the algorithm identifies reaction subsets from the metabolic network that are able to convert low-energy co-substrates into their high-energy counterparts and thus net produce energy. Our algorithm aims at disabling such thermodynamically infeasible cyclic operation of reaction subnetworks by assigning reaction directions based on a set of thermodynamics-derived heuristic rules. We demonstrate our algorithm on a genome-scale metabolic model of E. coli. The introduced systematic direction assignment yielded 130 irreversible reactions (out of 920 total reactions, which corresponds to about 70% of all irreversible
A THERMODYNAMIC CAVITATION MODEL APPLICABLE TO HIGH TEMPERATURE FLOW
De-Min Liu
2011-01-01
Full Text Available Cavitation is not only related with pressure, but also affected by temperature. Under high temperature, temperature depression of liquids is caused by latent heat of vaporization. The cavitation characteristics under such condition are different from those under room temperature. The paper focuses on thermodynamic cavitation based on the Rayleigh-Plesset equation and modifies the mass transfer equation with fully consideration of the thermodynamic effects and physical properties. To validate the modified model, the external and internal flow fields, such as hydrofoil NACA0015 and nozzle, are calculated, respectively. The hydrofoil NACA0015's cavitation characteristic is calculated by the modified model at different temperatures. The pressure coefficient is found in accordance with the experimental data. The nozzle cavitation under the thermodynamic condition is calculated and compared with the experiment.
Thermodynamic modeling of the Sr-Co-Fe-O system
Zhang, Wei Wei; Povoden-Karadeniz, Erwin; Chen, Ming
2016-01-01
This paper reviews and assesses phase equilibria and thermodynamic properties of phases in the Sr-Co-Fe-O system, with a focus on oxides, especially the SrCo1 - xFexO3 - δ perovskite. In our work, the SrCo1 - xFexO3 - δ perovskite was modeled with a three-sublattice model, where the three...... sublattices correspond to the A, B and oxygen sites in an ABO3 perovskite, respectively. A number of other important ternary oxide phases in Sr-Co-O and Sr-Co-Fe-O were also considered. Available thermodynamic and phase diagram data were carefully assessed. A thermodynamic description of Sr-Co-O was derived...... using the CALPHAD approach and was further extrapolated to that of Sr-Co-Fe-O. The thermodynamic database of Sr-Co-Fe-O established in this work allows for calculating phase diagrams, thermodynamic properties, cation distribution and defect chemistry properties, and therefore enables material...
Thermodynamics-based models of transcriptional regulation with gene sequence.
Wang, Shuqiang; Shen, Yanyan; Hu, Jinxing
2015-12-01
Quantitative models of gene regulatory activity have the potential to improve our mechanistic understanding of transcriptional regulation. However, the few models available today have been based on simplistic assumptions about the sequences being modeled or heuristic approximations of the underlying regulatory mechanisms. In this work, we have developed a thermodynamics-based model to predict gene expression driven by any DNA sequence. The proposed model relies on a continuous time, differential equation description of transcriptional dynamics. The sequence features of the promoter are exploited to derive the binding affinity which is derived based on statistical molecular thermodynamics. Experimental results show that the proposed model can effectively identify the activity levels of transcription factors and the regulatory parameters. Comparing with the previous models, the proposed model can reveal more biological sense.
THERMODYNAMIC MODELING AND FIRST-PRINCIPLES CALCULATIONS
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.
Thermodynamic Modeling and Analysis of Human Stress Response
Boregowda, S. C.; Tiwari, S. N.
1999-01-01
A novel approach based on the second law of thermodynamics is developed to investigate the psychophysiology and quantify human stress level. Two types of stresses (thermal and mental) are examined. A Unified Stress Response Theory (USRT) is developed under the new proposed field of study called Engineering Psychophysiology. The USRT is used to investigate both thermal and mental stresses from a holistic (human body as a whole) and thermodynamic viewpoint. The original concepts and definitions are established as postulates which form the basis for thermodynamic approach to quantify human stress level. An Objective Thermal Stress Index (OTSI) is developed by applying the second law of thermodynamics to the human thermal system to quantify thermal stress or dis- comfort in the human body. The human thermal model based on finite element method is implemented. It is utilized as a "Computational Environmental Chamber" to conduct series of simulations to examine the human thermal stress responses under different environmental conditions. An innovative hybrid technique is developed to analyze human thermal behavior based on series of human-environment interaction simulations. Continuous monitoring of thermal stress is demonstrated with the help of OTSI. It is well established that the human thermal system obeys the second law of thermodynamics. Further, the OTSI is validated against the experimental data. Regarding mental stress, an Objective Mental Stress Index (OMSI) is developed by applying the Maxwell relations of thermodynamics to the combined thermal and cardiovascular system in the human body. The OMSI is utilized to demonstrate the technique of monitoring mental stress continuously and is validated with the help of series of experimental studies. Although the OMSI indicates the level of mental stress, it provides a strong thermodynamic and mathematical relationship between activities of thermal and cardiovascular systems of the human body.
Thermodynamic Model of Aluminum Combustion in SDF Explosions
Kuhl, . L
2006-06-19
Thermodynamic states encountered during combustion of Aluminum powder in Shock-Dispersed-Fuel (SDF) explosions were analyzed with the Cheetah code. Results are displayed in the Le Chatelier diagram: the locus of states of specific internal energy versus temperature. Accuracy of the results was confirmed by comparing the fuel and products curves with the heats of detonation and combustion, and species composition as measured in bomb calorimeter experiments. Results were fit with analytic functions u = f(T) suitable for specifying the thermodynamic properties required for gas-dynamic models of combustion in explosions.
On Regularity Criteria for the Two-Dimensional Generalized Liquid Crystal Model
Yanan Wang
2014-01-01
Full Text Available We establish the regularity criteria for the two-dimensional generalized liquid crystal model. It turns out that the global existence results satisfy our regularity criteria naturally.
Thermodynamics of O(N) sigma models : 1/N corrections
Andersen, JO; Boer, D; Warringa, HJ
2004-01-01
The thermodynamics of the O(N) linear and nonlinear sigma models in 3+1 dimensions is studied. We calculate the pressure to next-to-leading order in the 1/N expansion and show that at this order, temperature-independent renormalization is only possible at the minimum of the effective potential. The
Adiabatic invariants for the regular region of the Dicke model
Bastarrachea-Magnani, M. A.; Relaño, A.; Lerma-Hernández, S.; López-del-Carpio, B.; Chávez-Carlos, J.; Hirsch, J. G.
2017-04-01
Adiabatic invariants for the non-integrable Dicke model are introduced. They are shown to provide approximate second integrals of motion in the energy region where the system exhibits a regular dynamics. This low-energy region, present for any set of values of the Hamiltonian parameters is described both with a semiclassical and a full quantum analysis in a broad region of the parameter space. Peres lattices in this region exhibit that many observables vary smoothly with energy, along distinct lines which beg for a formal description. It is demonstrated how the adiabatic invariants provide a rationale to their presence in many cases. They are built employing the Born–Oppenheimer approximation, valid when a fast system is coupled to a much slower one. As the Dicke model has one bosonic and one fermionic degree of freedom, two versions of the approximation are used, depending on which one is the faster. In both cases a noticeably accord with exact numerical results is obtained. The employment of the adiabatic invariants provides a simple and clear theoretical framework to study the physical phenomenology associated to these regimes, far beyond the energies where a quadratic approximation around the minimal energy configuration can be used.
WATEQ3 geochemical model: thermodynamic data for several additional solids
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, ..delta..G/sup 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.
A unified viscoplasticity constitutive model based on irreversible thermodynamics
LIU ChangChun; LV HeXiang; GUAN Ping
2008-01-01
A unified viscoplasticity constitutive model for metal materials is developed within the framework of irreversible thermodynamics, and an expression for the Helmholtz free energy function involving the parameters reflecting kinematic hardening and isotropic hardening is given. At the same time a non-associated flow potential function including the corresponding state variables is also given, from which the flow equation and the evolution equations of the internal state variables are derived. Thus, a general theoretical framework constructing a unified viscoplasticity con-stitutive model is given. Compared with the typical unified viscoplasticity constitu-tive models, the presented model evidently satisfies the irreversible thermody-namics laws. Moreover, this method not only provides a new theoretical foundation for further development of the unified viscoplasticity constitutive model, but also gives a new theoretical framework for the stress-strain analysis of more materials.
Simulation of styrene polymerization reactors: kinetic and thermodynamic modeling
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.
A unified viscoplasticity constitutive model based on irreversible thermodynamics
2008-01-01
A unified viscoplasticity constitutive model for metal materials is developed within the framework of irreversible thermodynamics, and an expression for the Helmholtz free energy function involving the parameters reflecting kinematic hardening and isotropic hardening is given. At the same time a non-associated flow potential function including the corresponding state variables is also given, from which the flow equation and the evolution equations of the internal state variables are derived. Thus, a general theoretical framework constructing a unified viscoplasticity constitutive model is given. Compared with the typical unified viscoplasticity constitutive models, the presented model evidently satisfies the irreversible thermodynamics laws. Moreover, this method not only provides a new theoretical foundation for further development of the unified viscoplasticity constitutive model, but also gives a new theoretical framework for the stress-strain analysis of more materials.
Thermodynamic and Kinetic Modeling of Transcriptional Pausing
Vasisht R. Tadigotla; Dáibhid Ó. Maoiléidigh; Anirvan M. Sengupta; Vitaly Epshtein; Richard H. Ebright; Evgeny Nudler; Andrei E. Ruckenstein
2006-01-01
We present a statistical mechanics approach for the prediction of backtracked pauses in bacterial transcription elongation derived from structural models of the transcription elongation complex (EC...
CALPHAD formalism for Portland clinker: thermodynamic models and databases
De Noirfontaine, Marie-Noëlle; Tusseau-Nenez, Sandrine; Girod-Labianca, Caroline; Pontikis, V.
2012-01-01
International audience; The so-called CALPHAD method is widely used in metallurgy to predict phase diagrams of multi-component systems. The application of the method to oxide systems is much more recent, because of the difficulty of modelling the ionic liquid phase. Since the 1980s, several models have been proposed by various communities. Thermodynamic databases for oxides are available and still under development. The purpose of this article is to discuss the distinct approaches of the meth...
Integrated thermodynamic model for ignition target performance
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.
Emergent Dynamics of a Thermodynamically Consistent Particle Model
Ha, Seung-Yeal; Ruggeri, Tommaso
2017-03-01
We present a thermodynamically consistent particle (TCP) model motivated by the theory of multi-temperature mixture of fluids in the case of spatially homogeneous processes. The proposed model incorporates the Cucker-Smale (C-S) type flocking model as its isothermal approximation. However, it is more complex than the C-S model, because the mutual interactions are not only " mechanical" but are also affected by the "temperature effect" as individual particles may exhibit distinct internal energies. We develop a framework for asymptotic weak and strong flocking in the context of the proposed model.
Thermodynamic characterisation and modelling of coal liquids
Veen, A.M.H. van der
1997-01-01
For the description of the temperature-pressure relationship of coal oils, a model is required that requires as input only data from analytical chemical techniques. Coal oils are obtained during liquefaction and differ in properties from crude oils in their contents of aromatic hydrocarbons. As
Rock, P.A.
1983-01-01
This book, suitable as an introductory text for undergraduates, presents temperature, internal energy, and entropy with a minimum of mathematics. The basic mathematical models of classical chemical thermodynamics are developed later in the text. Includes numerous problems at the end of each chapter, an appendix giving thermodynamic data for common substances, a short list of references, answers to selected problems, and a subject index. Contents, abridged: Energy and the first law of thermodynamics. Thermodynamic functions. The third law of thermodynamics and absolute entropies. Thermodynamics of chemical reactions. Phase equilibria: the activity function. Thermodynamics of ions in solution. Statistical thermodynamics. Appendices. Index.
Building Qualitative Models of Thermodynamic Processes
2007-01-01
two containers 61 53 Envisionment for simple flow with thermal properties 62 54 Envisionment for simple flow without thermal properties 63 55 A...pump and a path connecting two containers 64 56 Scenario input for a pump and a return path between two containers . . 64 57 Envisionment for the...Specifically, the domain model is written in the language of QPE[8], an envisioner for Qualitative Process theory . We assume a reading knowledge of QP theory
Thermodynamic modelling of phase equilibria in Al–Ga–P–As system
S Acharya; J P Hajra
2005-04-01
A generalized thermodynamic expression of the liquid Al–Ga–P–As alloys is used in conjunction with the solid solution model in determining the solid–liquid equilibria at 1173 K and 1273 K. The liquid solution model contains thirtyseven parameters. Twentyfour of them pertain to those of the six constituent binaries, twelve refer to the specific ternary interactions. Additionally the liquid solution model also contains a specific quaternary interaction parameter. The latter has been evaluated here based on the experimental data available in the literature. The present research shows an excellent agreement between the derived and experimental values at 1173 K and 1273 K for the system. The article also presents a comparison between the evaluated values with those based on the regular solution model for the liquid alloys.
Thermodynamical aspects of running vacuum models
Lima, J.A.S. [Universidade de Sao Paulo, Departamento de Astronomia, Sao Paulo (Brazil); Basilakos, Spyros [Academy of Athens, Research Center for Astronomy and Applied Mathematics, Athens (Greece); Sola, Joan [Univ. de Barcelona, High Energy Physics Group, Dept. d' Estructura i Constituents de la Materia, Institut de Ciencies del Cosmos (ICC), Barcelona, Catalonia (Spain)
2016-04-15
The thermal history of a large class of running vacuum models in which the effective cosmological term is described by a truncated power series of the Hubble rate, whose dominant term is Λ(H) ∝ H{sup n+2}, is discussed in detail. Specifically, by assuming that the ultrarelativistic particles produced by the vacuum decay emerge into space-time in such a way that its energy density ρ{sub r} ∝ T{sup 4}, the temperature evolution law and the increasing entropy function are analytically calculated. For the whole class of vacuum models explored here we find that the primeval value of the comoving radiation entropy density (associated to effectively massless particles) starts from zero and evolves extremely fast until reaching a maximum near the end of the vacuum decay phase, where it saturates. The late-time conservation of the radiation entropy during the adiabatic FRW phase also guarantees that the whole class of running vacuum models predicts the same correct value of the present day entropy, S{sub 0} ∝ 10{sup 87}-10{sup 88} (in natural units), independently of the initial conditions. In addition, by assuming Gibbons¨CHawking temperature as an initial condition, we find that the ratio between the late-time and primordial vacuum energy densities is in agreement with naive estimates from quantum field theory, namely, ρ{sub Λ0}/ρ{sub ΛI} 10{sup -123}. Such results are independent on the power n and suggests that the observed Universe may evolve smoothly between two extreme, unstable, non-singular de Sitter phases. (orig.)
Negative specific heat in a thermodynamic model of multifragmentation
Das, C B; Mekjian, A Z
2003-01-01
We consider a soluble model of multifragmentation which is similar in spirit to many models which have been used to fit intermediate energy heavy ion collision data. In this model $c_v$ is always positive but for finite nuclei $c_p$ can be negative for some temperatures and pressures. Furthermore, negative values of $c_p$ can be obtained in canonical treatment. One does not need to use the microcanonical ensemble. Negative values for $c_p$ can persist for systems as large as 200 paticles but this depends upon parameters used in the model calculation. As expected, negative specific heats are absent in the thermodynamic limit.
Advances on statistical/thermodynamical models for unpolarized structure functions
Trevisan, Luis A.; Mirez, Carlos; Tomio, Lauro
2013-03-01
During the eights and nineties many statistical/thermodynamical models were proposed to describe the nucleons' structure functions and distribution of the quarks in the hadrons. Most of these models describe the compound quarks and gluons inside the nucleon as a Fermi / Bose gas respectively, confined in a MIT bag[1] with continuous energy levels. Another models considers discrete spectrum. Some interesting features of the nucleons are obtained by these models, like the sea asymmetries ¯d/¯u and ¯d-¯u.
A thermodynamic model of contact angle hysteresis
Makkonen, Lasse
2017-08-01
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 Thermodynamic Model for Genome Packaging in Hepatitis B Virus.
Kim, Jehoon; Wu, Jianzhong
2015-10-20
Understanding the fundamentals of genome packaging in viral capsids is important for finding effective antiviral strategies and for utilizing benign viral particles for gene therapy. While the structure of encapsidated genomic materials has been routinely characterized with experimental techniques such as cryo-electron microscopy and x-ray diffraction, much less is known about the molecular driving forces underlying genome assembly in an intracellular environment and its in vivo interactions with the capsid proteins. Here we study the thermodynamic basis of the pregenomic RNA encapsidation in human Hepatitis B virus in vivo using a coarse-grained molecular model that captures the essential components of nonspecific intermolecular interactions. The thermodynamic model is used to examine how the electrostatic interaction between the packaged RNA and the highly charged C-terminal domains (CTD) of capsid proteins regulate the nucleocapsid formation. The theoretical model predicts optimal RNA content in Hepatitis B virus nucleocapsids with different CTD lengths in good agreement with mutagenesis measurements, confirming the predominant role of electrostatic interactions and molecular excluded-volume effects in genome packaging. We find that the amount of encapsidated RNA is not linearly correlated with the net charge of CTD tails as suggested by earlier theoretical studies. Our thermodynamic analysis of the nucleocapsid structure and stability indicates that ∼10% of the CTD residues are free from complexation with RNA, resulting in partially exposed CTD tails. The thermodynamic model also predicts the free energy of complex formation between macromolecules, which corroborates experimental results for the impact of CTD truncation on the nucleocapsid stability.
Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS) User's Guide
Chapman, Jeffryes W.; Lavelle, Thomas M.; May, Ryan D.; Litt, Jonathan S.; Guo, Ten-Huei
2014-01-01
The Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS) software package is an open source, MATLABSimulink toolbox (plug in) that can be used by industry professionals and academics for the development of thermodynamic and controls simulations.
Aguilar, C., E-mail: claudio.aguilar@usm.cl [Departamento de Ingenieria Metalurgica y de Materiales, Universidad Tecnica Federico Santa Maria, Avenida Espana 1680, Valparaiso (Chile); Guzman, D. [Departamento de Metalurgia, Facultad de Ingenieria, Universidad de Atacama, Av. Copayapu 485, Copiapo (Chile); Rojas, P.A. [Escuela de Ingenieria Mecanica, Facultad de Ingenieria, Pontificia Universidad Catolica de Valparaiso, Av. Los Carrera 01567, Quilpue (Chile); Ordonez, Stella [Departamento de Ingenieria Metalurgica, Facultad de Ingenieria, Universidad de Santiago de Chile, Av. L. Bernardo O' Higgins 3363, Santiago (Chile); Rios, R. [Instituto de Materiales y Procesos Termomecanicos, Facultad de Ciencias de la Ingenieria, Universidad Austral de Chile, General Lagos 2086, Valdivia (Chile)
2011-08-15
Highlights: {yields} Extension of solid solution in Cu-Mo systems achieved by mechanical alloying. {yields} Simple thermodynamic model to explain extension of solid solution of Mo in Cu. {yields} Model gives results that are consistent with the solubility limit extension reported in other works. - Abstract: The objective of this work is proposing a simple thermodynamic model to explain the increase in the solubility limit of the powders of the Cu-Mo systems or other binary systems processed by mechanical alloying. In the regular solution model, the effects of crystalline defects, such as; dislocations and grain boundary produced during milling were introduced. The model gives results that are consistent with the solubility limit extension reported in other works for the Cu-Cr, Cu-Nb and Cu-Fe systems processed by mechanical alloying.
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.
Regularization dependence on phase diagram in Nambu-Jona-Lasinio model
Inagaki, T; Kohyama, H
2015-01-01
We study the regularization dependence on meson properties and the phase diagram of quark matter by using the two flavor Nambu-Jona-Lasinio model. We find that the meson properties and the phase structure do not show drastically difference depending the regularization procedures. We also find that the location or the existence of the critical end point highly depends on the regularization methods and the model parameters. Then we think that regularization and parameters are carefully considered when one investigates the QCD critical end point in the effective model studies.
Novel regularized sparse model for fluorescence molecular tomography reconstruction
Liu, Yuhao; Liu, Jie; An, Yu; Jiang, Shixin
2017-01-01
Fluorescence molecular tomography (FMT) is an imaging modality that exploits the specificity of fluorescent biomarkers to enable 3D visualization of molecular targets and pathways in small animals. FMT has been used in surgical navigation for tumor resection and has many potential applications at the physiological, metabolic, and molecular levels in tissues. The hybrid system combined FMT and X-ray computed tomography (XCT) was pursued for accurate detection. However, the result is usually over-smoothed and over-shrunk. In this paper, we propose a region reconstruction method for FMT in which the elastic net (E-net) regularization is used to combine L1-norm and L2-norm. The E-net penalty corresponds to adding the L1-norm penalty and a L2-norm penalty. Elastic net combines the advantages of L1-norm regularization and L2-norm regularization. It could achieve the balance between the sparsity and smooth by simultaneously employing the L1-norm and the L2-norm. To solve the problem effectively, the proximal gradient algorithms was used to accelerate the computation. To evaluate the performance of the proposed E-net method, numerical phantom experiments are conducted. The simulation study shows that the proposed method achieves accurate and is able to reconstruct image effectively.
Multiensemble Markov models of molecular thermodynamics and kinetics.
Wu, Hao; Paul, Fabian; Wehmeyer, Christoph; Noé, Frank
2016-06-07
We introduce the general transition-based reweighting analysis method (TRAM), a statistically optimal approach to integrate both unbiased and biased molecular dynamics simulations, such as umbrella sampling or replica exchange. TRAM estimates a multiensemble Markov model (MEMM) with full thermodynamic and kinetic information at all ensembles. The approach combines the benefits of Markov state models-clustering of high-dimensional spaces and modeling of complex many-state systems-with those of the multistate Bennett acceptance ratio of exploiting biased or high-temperature ensembles to accelerate rare-event sampling. TRAM does not depend on any rate model in addition to the widely used Markov state model approximation, but uses only fundamental relations such as detailed balance and binless reweighting of configurations between ensembles. Previous methods, including the multistate Bennett acceptance ratio, discrete TRAM, and Markov state models are special cases and can be derived from the TRAM equations. TRAM is demonstrated by efficiently computing MEMMs in cases where other estimators break down, including the full thermodynamics and rare-event kinetics from high-dimensional simulation data of an all-atom protein-ligand binding model.
Thermodynamics of Paint Related Systems with Engineering Models
Lindvig, Thomas; Michelsen, Michael Locht; Kontogeorgis, Georgios
2001-01-01
Paints are complex materials composed of polymers (binders) dissolved in one or more solvents, pigments, and other additives. The thermodynamics of such systems is essential, for example, for selecting improved solvents and understanding a number of phenomena related especially! to adhesion...... to solid surfaces and drying. Many engineering models have been applied over the last decades for solutions with commoditity polymers. In this work the performance of some of these models is investigated for paint-related systems, focusing on those drying by the so-called " lacquer mechanism " (evaporation...
Simple thermodynamic model for the hydrogen phase diagram
Magdǎu, Ioan B.; Marqués, Miriam; Borgulya, Balint; Ackland, Graeme J.
2017-03-01
We describe a classical thermodynamic model that reproduces the main features of the solid hydrogen phase diagram. In particular, we show how the general structure types, which are found by electronic structure calculations and the quantum nature of the protons, can also be understood from a classical viewpoint. The model provides a picture not only of crystal structure, but also for the anomalous melting curve and insights into isotope effects, liquid metallisation, and infrared activity. The existence of a classical picture for this most quantum of condensed matter systems provides a surprising extension of the correspondence principle of quantum mechanics, in particular the equivalent effects of classical and quantum uncertainty.
A Zeroth Law Compatible Model to Kerr Black Hole Thermodynamics
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.
Thermodynamic Modeling of the Al-Cr-Mn Ternary System
Cui, Senlin; Jung, In-Ho
2017-03-01
The phase diagram information available in the literature on the Al-Cr-Mn system was comprehensively evaluated and optimized for the first time to obtain a set of Gibbs energies of all the solid and liquid phases in the Al-Cr-Mn system. The Modified Quasi-chemical Model (MQM) was utilized to describe the Gibbs energy of the liquid phase of the Al-Cr-Mn system. The Compound Energy Formalism (CEF) was used to model the solid solution phases. A revision of the Al-Mn system was simultaneously conducted to consider the γ_H (Al8Mn5) phase. The liquid Cr-Mn phase was also remodeled using the Modified Quasi-chemical Model (MQM) to obtain a consistent description of the ternary Al-Cr-Mn liquid phase. Accurate description of the phase diagram of the entire Al-Cr-Mn system was obtained from the thermodynamic models with optimized parameters in the present study, and the model parameters can be used to predict the thermodynamic properties of the ternary system.
Thermodynamic properties of lattice hard-sphere models.
Panagiotopoulos, A Z
2005-09-08
Thermodynamic properties of several lattice hard-sphere models were obtained from grand canonical histogram- reweighting Monte Carlo simulations. Sphere centers occupy positions on a simple cubic lattice of unit spacing and exclude neighboring sites up to a distance sigma. The nearestneighbor exclusion model, sigma = radical2, was previously found to have a second-order transition. Models with integer values of sigma = 1 or 2 do not have any transitions. Models with sigma = radical3 and sigma = 3 have weak first-order fluid-solid transitions while those with sigma = 2 radical2, 2 radical3, and 3 radical2 have strong fluid-solid transitions. Pressure, chemical potential, and density are reported for all models and compared to the results for the continuum, theoretical predictions, and prior simulations when available.
Differential Regularization of a Non-relativistic Anyon Model
Freedman, Daniel Z; Rius, N
1994-01-01
Differential regularization is applied to a field theory of a non-relativistic charged boson field $\\phi$ with $\\lambda (\\phi {}^{*} \\phi)^2$ self-interaction and coupling to a statistics-changing $U(1)$ Chern-Simons gauge field. Renormalized configuration-space amplitudes for all diagrams contributing to the $\\phi {}^{*} \\phi {}^{*} \\phi \\phi$ 4-point function, which is the only primitively divergent Green's function, are obtained up to 3-loop order. The renormalization group equations are explicitly checked, and the scheme dependence of the $\\beta$-function is investigated. If the renormalization scheme is fixed to agree with a previous 1-loop calculation, the 2- and 3-loop contributions to $\\beta(\\lambda,e)$ vanish, and $\\beta(\\lambda,e)$ itself vanishes when the ``self-dual'' condition relating $\\lambda$ to the gauge coupling $e$ is imposed.
Thermodynamic Modeling of Natural Gas Systems Containing Water
Karakatsani, Eirini K.; Kontogeorgis, Georgios M.
2013-01-01
with a heavy phase were previously obtained using cubic plus association (CPA) coupled with a solid phase model in the case of hydrates, for the binary systems of water–methane and water–nitrogen and a few natural gas mixtures. In this work, CPA is being validated against new experimental data, both water...... 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......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...
Activity Calculation by Application of Sub-Regular Solution Model in Binary Oxide Systems
HOU Yan-qing; XIE Gang; TAO Dong-ping; LI Rong-xing; YU Xiao-hua
2012-01-01
To confirm sub-regular solution model valid for predicting the activity of component in binary oxide systems, seven systems in the whole concentration and twelve systems presenting saturation concentration have been studied. The total average relative errors of component 1 and 2 are 3.2 % and 4.1% respectively by application of the sub-regular solution model into the systems within the whole concentration. However, the total average relative errors are 16 % and 1088 % in the systems presenting saturation concentration. The results show that sub-regular solu- tion model is not good for predicting the systems presenting saturation concentration, especially for the systems con- taining acidic or neutral oxide. The reason may be that the influence of the two types of oxide on the configuration is greater in binary oxide systems. These oxides can be present in the form of complex anion partly, Si-O, Al-O, Ti-O and so on, for example （SiO4）4-. That is contrary to sub-regular solution model which is supposed that the oxide systems consist of cation and O2-. But compared with regular solution model and quasi-regular solution model, sub- regular solution model is closer to the characteristics of actual solution and the calculated results are superior.
Coupling geodynamic with thermodynamic modelling for reconstructions of magmatic systems
Rummel, Lisa; Kaus, Boris J. P.; White, Richard
2016-04-01
Coupling geodynamic with petrological models is fundamental for understanding magmatic systems from the melting source in the mantle to the point of magma crystallisation in the upper crust. Most geodynamic codes use very simplified petrological models consisting of a single, fixed, chemistry. Here, we develop a method to better track the petrological evolution of the source rock and corresponding volcanic and plutonic rocks by combining a geodynamic code with a thermodynamic model for magma generation and evolution. For the geodynamic modelling a finite element code (MVEP2) solves the conservation of mass, momentum and energy equations. The thermodynamic modelling of phase equilibria in magmatic systems is performed with pMELTS for mantle-like bulk compositions. The thermodynamic dependent properties calculated by pMELTS are density, melt fraction and the composition of the liquid and solid phase in the chemical system: SiO2-TiO2-Al2O3-Fe2O3-Cr2O3-FeO-MgO-CaO-Na2O-K2O-P2O5-H2O. In order to take into account the chemical depletion of the source rock with increasing melt extraction events, calculation of phase diagrams is performed in two steps: 1) With an initial rock composition density, melt fraction as well as liquid and solid composition are computed over the full upper mantle P-T range. 2) Once the residual rock composition (equivalent to the solid composition after melt extraction) is significantly different from the initial rock composition and the melt fraction is lower than a critical value, the residual composition is used for next calculations with pMELTS. The implementation of several melt extraction events take the change in chemistry into account until the solidus is shifted to such high temperatures that the rock cannot be molten anymore under upper mantle conditions. An advantage of this approach is that we can track the change of melt chemistry with time, which can be compared with natural constraints. In the thermo-mechanical code the
Standard Model with extra dimensions and its zeta function regularization
García-Jiménez, I; Martínez-Pascual, E; Nápoles-Cañedo, G I; Novales-Sánchez, H; Toscano, J J
2016-01-01
We start from a field theory governed by the extra-dimensional $ISO(1,3+n)$ Poincar\\'e group and by the extended SM gauge group, $G({\\cal M}^{4+n})$. Then we construct an effective field theory whose symmetry groups are $ISO(1,3)$ and $G({\\cal M}^{4})$. The transition is carried out via two canonical transformations: a map that preserves, but it hides, the $SO(1,3+n)$ symmetry; and a transformation, given by Fourier series, that explicitly breaks $ISO(1,3+n)$ into $ISO(1,3)$, but conserves and hides the gauge symmetry $G({\\cal M}^{4+n})$, which manifests through nonstandard gauge transformations. From the 4-dimensional perspective, a particle that propagates in compact extra dimensions unfolds into a family of fields that reduces to the SM field if the size of the compact manifold is negligible. We include a full catalogue of Lagrangian terms that can be used to derive Feynman rules. The divergent character of the theory at one-loop is studied. A regularization scheme, based on the Epstein zeta function (EZF)...
Analysis of a Regularized Bingham Model with Pressure-Dependent Yield Stress
El Khouja, Nazek; Roquet, Nicolas; Cazacliu, Bogdan
2015-12-01
The goal of this article is to provide some essential results for the solution of a regularized viscoplastic frictional flow model adapted from the extensive mathematical analysis of the Bingham model. The Bingham model is a standard for the description of viscoplastic flows and it is widely used in many application areas. However, wet granular viscoplastic flows necessitate the introduction of additional non-linearities and coupling between velocity and stress fields. This article proposes a step toward a frictional coupling, characterized by a dependence of the yield stress to the pressure field. A regularized version of this viscoplastic frictional model is analysed in the framework of stationary flows. Existence, uniqueness and regularity are investigated, as well as finite-dimensional and algorithmic approximations. It is shown that the model can be solved and approximated as far as a frictional parameter is small enough. Getting similar results for the non-regularized model remains an issue. Numerical investigations are postponed to further works.
Thermodynamic models for bounding pressurant mass requirements of cryogenic tanks
Vandresar, Neil T.; Haberbusch, Mark S.
1994-01-01
Thermodynamic models have been formulated to predict lower and upper bounds for the mass of pressurant gas required to pressurize a cryogenic tank and then expel liquid from the tank. Limiting conditions are based on either thermal equilibrium or zero energy exchange between the pressurant gas and initial tank contents. The models are independent of gravity level and allow specification of autogenous or non-condensible pressurants. Partial liquid fill levels may be specified for initial and final conditions. Model predictions are shown to successfully bound results from limited normal-gravity tests with condensable and non-condensable pressurant gases. Representative maximum collapse factor maps are presented for liquid hydrogen to show the effects of initial and final fill level on the range of pressurant gas requirements. Maximum collapse factors occur for partial expulsions with large final liquid fill fractions.
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.
Climatic and thermodynamic modelling of rapid development drivages
Crossley, A.J.; Lowndes, I.S. [University of Nottingham (United Kingdom). School of Chemical, Environmental and Mining Engineering
2001-07-01
This paper details the construction of a computer based climatic prediction tool currently being developed at the University of Nottingham. The model predicts the psychrometric and thermodynamic conditions within single entry drivages, taking into account the effects of the strata and the machinery on the ventilation air. The interaction between the air travelling through the forced ventilation ducting and back down the drivage is considered, through a series of leakage and heat transfer calculations. It is intended that the model may be further developed to include procedures to investigate the effects of applying localized cooling systems. Preliminary results obtained from the model are shown and compared against measurements collected from within a UK rapid development drivage. 14 refs., 4 figs.
Regularity of solutions of a phase field model
Amler, Thomas
2013-01-01
Phase field models are widely-used for modelling phase transition processes such as solidification, freezing or CO2 sequestration. In this paper, a phase field model proposed by G. Caginalp is considered. The existence and uniqueness of solutions are proved in the case of nonsmooth initial data. Continuity of solutions with respect to time is established. In particular, it is shown that the governing initial boundary value problem can be considered as a dynamical system. © 2013 International Press.
Thermodynamic Development of Corrosion Rate Modeling in Iron Phosphate Glasses
Schlesinger, Mark [Missouri Univ. of Science and Technology, Rolla, MO (United States); Brow, Richard [Missouri Univ. of Science and Technology, Rolla, MO (United States)
2011-10-31
A two-year research program investigated links between the thermodynamic properties of phosphate glasses and their corrosion rates in different solutions. Glasses in the Na_{2}O-CaO-P_{2}O_{5} and Na_{2}O-Fe_{2}O_{3}-PO_{5} systems were prepared and characterized. These glasses were then exposed in bulk and powder form to acid (0.1M HCl), basic (0.1M KOH) and neutral (deionized water) solutions at varying exposure times and temperatures. Analysis of the solution and the glass after exposure determined the rate and type of corrosion that occurred. Simultaneously, efforts were made to determine the thermodynamic properties of solid iron phosphate compounds. This included measurement of low temperature (5-300 K) heat capacities, measured at Brigham Young University; the attempted use of a Parr calorimeter to measure ambient temperature enthalpies of formation; and attempted measurement of temperature heat capacities. Only the first of the three tasks was successfully accomplished. In lieu of experimental measurement of enthalpies of formation, first-principles calculation of enthalpies of formation was performed at Missouri S&T; these results will be used in subsequent modeling efforts.
On the thermodynamic properties of the generalized Gaussian core model
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.
A Thermodynamic Model for Argon Plasma Kernel Formation
James Keck
2010-11-01
Full Text Available Plasma kernel formation of argon is studied experimentally and theoretically. The experiments have been performed in a constant volume cylindrical vessel located in a shadowgraph system. The experiments have been done in constant pressure. The energy of plasma is supplied by an ignition system through two electrodes located in the vessel. The experiments have been done with two different spark energies to study the effect of input energy on kernel growth and its properties. A thermodynamic model employing mass and energy balance was developed to predict the experimental data. The agreement between experiments and model prediction is very good. The effect of various parameters such as initial temperature, initial radius of the kernel, and the radiation energy loss have been investigated and it has been concluded that initial condition is very important on formation and expansion of the kernel.
Thermodynamic Modeling of Arsenic in Copper Smelting Processes
Chen, Chunlin; Zhang, Ling; Jahanshahi, Sharif
2010-12-01
Published data on the activity coefficients of arsenic in liquid copper, matte and, slag have been reviewed, assessed, and used in the development of thermodynamic databases for solution models of melts. The databases were validated against the literature data on the equilibrium distribution of arsenic between the matte and the slag. The models and databases were used in investigating the effects of matte grade, slag chemistry, SO2 partial pressure, arsenic loading, and temperature on the equilibrium distribution of arsenic between the melts and gas phase during copper smelting and converting. The results obtained show that the continuous smelting processes operates close to equilibrium between condensed phases with most arsenic reporting to the gas phase. A comparison of the batch and continuous converting processes showed a considerable difference with respect to the elimination of the arsenic from condensed phases. These results indicate batch processes to be more efficient in the removal of arsenic through the gas stream.
Numerical Modelling of Wave Run-Up: Regular Waves
Ramirez, Jorge; Frigaard, Peter; Andersen, Thomas Lykke;
2011-01-01
Wave loads are important in problems related to offshore structure, such as wave run-up, slamming. The computation of such wave problems are carried out by CFD models. This paper presents one model, NS3, which solve 3D Navier-Stokes equations and use Volume of Fluid (VOF) method to treat the free...
Numerical Modelling of Wave Run-Up: Regular Waves
Ramirez, Jorge; Frigaard, Peter; Andersen, Thomas Lykke
2011-01-01
Wave loads are important in problems related to offshore structure, such as wave run-up, slamming. The computation of such wave problems are carried out by CFD models. This paper presents one model, NS3, which solve 3D Navier-Stokes equations and use Volume of Fluid (VOF) method to treat the free...
Perturbative analysis of the Schwinger model (QED{sub 2}) for gauge non-invariant regularizations
Sifuentes, Rodolsfo Casana; Silva Neto, Marcelo Barbosa da; Dias, Sebastiao Alves [Centro Brasileiro de Pesquisas Fisicas , CBPF, Rio de Janeiro, RJ (Brazil). Dept. de Teorias de Campos e Particulas
1997-12-31
In this article we consider the Schwinger model for gauge non-invariant regularization and study the perturbative behaviour of some relevant correlation functions. (author) 6 refs.; e-mail: casana, silvanet, tiao at cbpfsu1.cat.cbpf.br
Regularity criterion to some liquid crystal models and the Landau-Lifshitz equations in R3
FAN JiShan; GUO BoLing
2008-01-01
We consider the regularity problem under the critical condition to some liquid crystal models and the Landau-Lifshitz equations.The Serrin type reularity criteria are obtained in the terms of the Besov spaces.
Regularity criterion to some liquid crystal models and the Landau-Lifshitz equations in R~3
2008-01-01
We consider the regularity problem under the critical condition to some liquid crystal models and the Landau-Lifshitz equations. The Serrin type reularity criteria are obtained in the terms of the Besov spaces.
Critical phenomena in the majority voter model on two-dimensional regular lattices.
Acuña-Lara, Ana L; Sastre, Francisco; Vargas-Arriola, José Raúl
2014-05-01
In this work we studied the critical behavior of the critical point as a function of the number of nearest neighbors on two-dimensional regular lattices. We performed numerical simulations on triangular, hexagonal, and bilayer square lattices. Using standard finite-size scaling theory we found that all cases fall in the two-dimensional Ising model universality class, but that the critical point value for the bilayer lattice does not follow the regular tendency that the Ising model shows.
Novel Harmonic Regularization Approach for Variable Selection in Cox’s Proportional Hazards Model
Ge-Jin Chu
2014-01-01
Full Text Available Variable selection is an important issue in regression and a number of variable selection methods have been proposed involving nonconvex penalty functions. In this paper, we investigate a novel harmonic regularization method, which can approximate nonconvex Lq (1/2regularizations, to select key risk factors in the Cox’s proportional hazards model using microarray gene expression data. The harmonic regularization method can be efficiently solved using our proposed direct path seeking approach, which can produce solutions that closely approximate those for the convex loss function and the nonconvex regularization. Simulation results based on the artificial datasets and four real microarray gene expression datasets, such as real diffuse large B-cell lymphoma (DCBCL, the lung cancer, and the AML datasets, show that the harmonic regularization method can be more accurate for variable selection than existing Lasso series methods.
Fundamental Thermodynamic Model for Analysis of Stream Temperature Data
Davis, L.; Reiter, M.; Groom, J.; Dent, L.
2012-12-01
Stream temperature is a critical aquatic ecosystem parameter and has been extensively studied for many years. Complex models have been built as a way to understand stream temperature dynamics and estimate the magnitude of anthropogenic influences on temperature. These models have proven very useful in estimating the relative contribution of various thermal energy sources to the stream heat budget and how management can alter the heat budget. However, the large number of measured or estimated input parameters required by such models makes their application to the analysis of specific stream temperature data difficult when the necessary input data is not readily available. To gain insight into the physical processes governing stream temperature behavior in forested streams we analyzed data based on fundamental thermodynamic concepts. The dataset we used is from a recent multi-year study on the effects of timber harvest on stream temperature in the Oregon Coast Range. From the hourly temperature data we extracted time-averaged diurnal heating and cooling rates. Examining the data in this context allowed us to qualitatively assess changes in the relative magnitude of stream temperature (T), stream equilibrium temperature (Teq), and effective heat transfer coefficient (h) across years and treatments. A benefit of analyzing the data in this way is that it separates the influence of timber harvest on stream temperature from that of climate variation. To categorize longitudinal temperature behaviors before and after timber harvest we developed a data-event matrix which specifies qualitative constraints (i.e., what is physically possible for T, Teq and h) for a given set of observed stream temperature responses. We then analyzed data from 18 different streams to categorize the temperature response to management. Understanding stream temperature dynamics using fundamental thermodynamic concepts provides insight into the processes governing stream temperature and the pathways
Model regularization for seismic traveltime tomography with an edge-preserving smoothing operator
Zhang, Xiong; Zhang, Jie
2017-03-01
The solutions of the seismic first-arrival traveltime tomography are generally non-unique, and the Tikhonov model regularization for the inversion is commonly used to stabilize the inversion. However, the Tikhonov regularization for traveltime tomography often produces a low-resolution velocity model. To sharpen the velocity edges for the traveltime tomographic results and fit data at the same time, we should apply the edge-preserving concepts to regularize the inversion. In this study, we develop a new model regularization method by introducing an edge-preserving smoothing operator to detect the model edges in traveltime tomography. This edge-preserving smoothing operator is previously used in processing seismic images for enhancing resolution. We design three synthetic velocity models with sharp interfaces and with or without velocity gradients to study the performance of the regularization method with the edge-preserving smoothing operator. The new edge-preserving regularization not only sharpens the model edges but also maintains the smoothness of the velocity gradient in the layer.
White, Jeremy T.; Langevin, Christian D.; Hughes, Joseph D.
2010-01-01
Calibration of highly‐parameterized numerical models typically requires explicit Tikhonovtype regularization to stabilize the inversion process. This regularization can take the form of a preferred parameter values scheme or preferred relations between parameters, such as the preferred equality scheme. The resulting parameter distributions calibrate the model to a user‐defined acceptable level of model‐to‐measurement misfit, and also minimize regularization penalties on the total objective function. To evaluate the potential impact of these two regularization schemes on model predictive ability, a dataset generated from a synthetic model was used to calibrate a highly-parameterized variable‐density SEAWAT model. The key prediction is the length of time a synthetic pumping well will produce potable water. A bi‐objective Pareto analysis was used to explicitly characterize the relation between two competing objective function components: measurement error and regularization error. Results of the Pareto analysis indicate that both types of regularization schemes affect the predictive ability of the calibrated model.
Autocorrelation and regularization in digital images. II - Simple image models
Jupp, David L. B.; Strahler, Alan H.; Woodcock, Curtis E.
1989-01-01
The variogram function used in geostatistical analysis is a useful statistic in the analysis of remotely sensed images. Using the results derived by Jupp et al. (1988), the basic second-order, or covariance, properties of scenes modeled by simple disks of varying size and spacing after imaging into disk-shaped pixels are analyzed to explore the relationship betwee image variograms and discrete object scene structure. The models provide insight into the nature of real images of the earth's surface and the tools for a complete analysis of the more complex case of three-dimensional illuminated discrete-object images.
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.
Thermodynamic model of coherent island formation on vicinal substrate
Zhang, Xu, E-mail: zhangxubetter@gmail.com; Sun, Xiao-Hong [Henan Key Laboratory of Laser and Opto-electric Information Technology, School of Information Engineering, Zhengzhou University, Zhengzhou 450052 (China); Yu, Yanguang [School of Electrical, Computer and Telecommunications Engineering, University of Wollongong, Northfields Ave, Wollongong, New South Wales 2522 (Australia); Ren, Xiaomin [State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876 (China)
2014-04-28
A thermodynamic model has been proposed to address the formation of coherent island on the vicinal substrate. The morphological transition from square based island to elongated based one with various substrate misorientations is described. The initial stage of nucleation and growth process of islands in Stranski–Krastanow system is studied by taking into account the elastic deformations and the change of energy in the case of two-dimensional growth mode. The theoretical analysis shows the minimum nucleation barrier of island is on the decrease with increment of substrate misorientation, which means the nucleation of island on vicinal substrate is more favorable than that on flat substrate. By using the fitting data of experimental results done by Persichetti et al., [Phys. Rev. Lett. 104, 036104 (2010) and Phys. Rev. B 82, 121309(R) (2010)], we provide a meaningful explanation of the experimental observations.
Coal pyrolysis in plasma and thermodynamic analysis for model compound
Lu, Y.; Pang, X.; Bao, W.; Xie, K. [Shanxi Key Laboratory of Coal Science and Technology, Taiyuan (China)
2001-02-01
On the basis of study on coal and graphite pyrolysis in hydrogen-enriched argon plasma jet reactor, thermodynamic analysis for reactions producing acetylene was carried out by the means of selecting model compounds including various gaseous aliphatic and liquid aromatic hydrocarbons, which were regarded as similar to the primary volatile of coal, and by calculating the changes of Gibbs functions under deferent temperatures. The fact that the reactions of the volatiles releasing from coal play an essential part in acetylene formation from coal in H{sub 2}-Ar plasma was verified. The result that acetylene can be produced easily in high temperature can be deduced from entropy effects by theoretical analysis and experiment. These results are of significance for mechanism investigation of acetylene formation in plasma reactor. 7 refs., 1 fig., 3 tabs.
Numerical model study of radio frequency vessel sealing thermodynamics
Pearce, John
2015-03-01
Several clinically successful clinical radio frequency vessel-sealing devices are currently available. The dominant thermodynamic principles at work involve tissue water vaporization processes. It is necessary to thermally denature vessel collagen, elastin and their adherent proteins to achieve a successful fusion. Collagens denature at middle temperatures, between about 60 and 90 C depending on heating time and rate. Elastin, and its adherent proteins, are more thermally robust, and require temperatures in excess of the boiling point of water at atmospheric pressure to thermally fuse. Rapid boiling at low apposition pressures leads to steam vacuole formation, brittle tissue remnants and frequently to substantial disruption in the vessel wall, particularly in high elastin-content arteries. High apposition pressures substantially increase the equilibrium boiling point of tissue water and are necessary to ensure a high probability of a successful seal. The FDM numerical models illustrate the beneficial effects of high apposition pressures.
Thermodynamic modeling of the Ba - Mg binary system
Ren, Xin; Li, Changrong; Du, Zhenmin; Guo, Cuiping; Chen, Sicheng [Univ. of Science and Technology, Beijing (China). School of Materials Science and Engineering
2013-04-15
On the basis of the thermochemical and phase equilibrium experimental data, the phase diagram of the Ba - Mg binary system has been assessed by means of the calculation of phase diagrams technique. The liquid phase is of unlimited solubility and modeled as a solution phase using the Redlich-Kister equation. The intermetallic compounds, Mg{sub 17}Ba{sub 2}, Mg{sub 23}Ba{sub 6} and Mg{sub 2}Ba, with no solubility ranges are treated as strict stoichiometric compounds with the formula Mg{sub m} Ba{sub n}. Two terminal phases, BccBa and HcpMg, are kept as solution phases, since the solubilities of the two phases are of considerable importance. After optimization, a set of self-consistent thermodynamic parameters has been obtained. The calculated values agree well with the available experimental data.
Robust Bayesian Regularized Estimation Based on t Regression Model
Zean Li
2015-01-01
Full Text Available The t distribution is a useful extension of the normal distribution, which can be used for statistical modeling of data sets with heavy tails, and provides robust estimation. In this paper, in view of the advantages of Bayesian analysis, we propose a new robust coefficient estimation and variable selection method based on Bayesian adaptive Lasso t regression. A Gibbs sampler is developed based on the Bayesian hierarchical model framework, where we treat the t distribution as a mixture of normal and gamma distributions and put different penalization parameters for different regression coefficients. We also consider the Bayesian t regression with adaptive group Lasso and obtain the Gibbs sampler from the posterior distributions. Both simulation studies and real data example show that our method performs well compared with other existing methods when the error distribution has heavy tails and/or outliers.
Thermodynamic study on some alkanediol solutions: Measurement and modeling
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.
Dark Energy Models and Laws of Thermodynamics in Bianchi I Model
Sharif, M
2013-01-01
This paper is devoted to check validity of the laws of thermodynamics for LRS Bianchi type I universe model which is filled with combination of dark matter and dark energy. We take two types of dark energy models, i.e., generalized holographic dark energy and generalized Ricci dark energy. It is proved that the first and generalized second law of thermodynamics are valid on the apparent horizon for both the models. Further, we take fixed radius $L$ of the apparent horizon with original holographic or Ricci dark energy. We conclude that the first and generalized second laws of thermodynamics do not hold on the horizon of fixed radius $L$ for both the models.
The Total Variation Regularized L1 Model for Multiscale Decomposition
2006-01-01
N00014-03-1- 0514, and DOE Grant GE-FG01-92ER-25126. †Department of Industrial Engineering and Operations Research, Columbia University, New York, NY...5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Columbia University,Department of Industrial Engineering and Operations...2r . THE TV-L1 MODEL FOR MULTISCALE DECOMPOSITION 5 In general the minimizer of the TV-L1 is nonunique . In the above disk example, if λ = 2/r
Anisotropic Third-Order Regularization for Sparse Digital Elevation Models
Lellmann, Jan
2013-01-01
We consider the problem of interpolating a surface based on sparse data such as individual points or level lines. We derive interpolators satisfying a list of desirable properties with an emphasis on preserving the geometry and characteristic features of the contours while ensuring smoothness across level lines. We propose an anisotropic third-order model and an efficient method to adaptively estimate both the surface and the anisotropy. Our experiments show that the approach outperforms AMLE and higher-order total variation methods qualitatively and quantitatively on real-world digital elevation data. © 2013 Springer-Verlag.
Wall and antiwall in the Randall-Sundrum model and a new infrared regularization
Ichinose, Shoichi
2002-04-01
An approach to finding the field equation solution of the Randall-Sundrum model with the S1/Z2 extra axis is presented. We closely examine the infrared singularity. The vacuum is set by the five-dimensional Higgs boson field. Both the domain wall and the anti-domain-wall naturally appear, at the ends of the extra compact axis, by taking a new infrared regularization. The solution is considered to be stable by the kink boundary condition. A continuous (infrared-) regularized solution, which is a truncated Fourier series of a discontinuous solution, is utilized. The ultraviolet-infrared relation appears in the regularized solution.
T-MATS Toolbox for the Modeling and Analysis of Thermodynamic Systems
Chapman, Jeffryes W.
2014-01-01
The Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS) is a MATLABSimulink (The MathWorks Inc.) plug-in for creating and simulating thermodynamic systems and controls. The package contains generic parameterized components that can be combined with a variable input iterative solver and optimization algorithm to create complex system models, such as gas turbines.
A thermodynamic model of microtubule assembly and disassembly.
Bernard M A G Piette
Full Text Available Microtubules are self-assembling polymers whose dynamics are essential for the normal function of cellular processes including chromosome separation and cytokinesis. Therefore understanding what factors effect microtubule growth is fundamental to our understanding of the control of microtubule based processes. An important factor that determines the status of a microtubule, whether it is growing or shrinking, is the length of the GTP tubulin microtubule cap. Here, we derive a Monte Carlo model of the assembly and disassembly of microtubules. We use thermodynamic laws to reduce the number of parameters of our model and, in particular, we take into account the contribution of water to the entropy of the system. We fit all parameters of the model from published experimental data using the GTP tubulin dimer attachment rate and the lateral and longitudinal binding energies of GTP and GDP tubulin dimers at both ends. Also we calculate and incorporate the GTP hydrolysis rate. We have applied our model and can mimic published experimental data, which formerly suggested a single layer GTP tubulin dimer microtubule cap, to show that these data demonstrate that the GTP cap can fluctuate and can be several microns long.
A thermodynamic model of microtubule assembly and disassembly.
Piette, Bernard M A G; Liu, Junli; Peeters, Kasper; Smertenko, Andrei; Hawkins, Timothy; Deeks, Michael; Quinlan, Roy; Zakrzewski, Wojciech J; Hussey, Patrick J
2009-08-11
Microtubules are self-assembling polymers whose dynamics are essential for the normal function of cellular processes including chromosome separation and cytokinesis. Therefore understanding what factors effect microtubule growth is fundamental to our understanding of the control of microtubule based processes. An important factor that determines the status of a microtubule, whether it is growing or shrinking, is the length of the GTP tubulin microtubule cap. Here, we derive a Monte Carlo model of the assembly and disassembly of microtubules. We use thermodynamic laws to reduce the number of parameters of our model and, in particular, we take into account the contribution of water to the entropy of the system. We fit all parameters of the model from published experimental data using the GTP tubulin dimer attachment rate and the lateral and longitudinal binding energies of GTP and GDP tubulin dimers at both ends. Also we calculate and incorporate the GTP hydrolysis rate. We have applied our model and can mimic published experimental data, which formerly suggested a single layer GTP tubulin dimer microtubule cap, to show that these data demonstrate that the GTP cap can fluctuate and can be several microns long.
STREAM: Static Thermodynamic REgulAtory Model of transcription.
Bauer, Denis C; Bailey, Timothy L
2008-11-01
Understanding the transcriptional regulation of a gene in detail is a crucial step towards uncovering and ultimately utilizing the regulatory grammar of the genome. Modeling transcriptional regulation using thermodynamic equations has become an increasingly important approach towards this goal. Here, we present stream, the first publicly available framework for modeling, visualizing and predicting the regulation of the transcription rate of a target gene. Given the concentrations of a set of transcription factors (TFs), the TF binding sites (TFBSs) in a regulatory DNA region, and the transcription rate of the target gene, stream will optimize its parameters to generate a model that best fits the input data. This trained model can then be used to (a) validate that the given set of TFs is able to regulate the target gene and (b) to predict the transcription rate under different conditions (e.g. different tissues, knockout/additional TFs or mutated/missing TFBSs). The platform independent executable of stream, as well as a tutorial and the full documentation, are available at http://bioinformatics.org.au/stream/. stream requires Java version 5 or higher.
Bayesian estimation of regularization parameters for deformable surface models
Cunningham, G.S.; Lehovich, A.; Hanson, K.M.
1999-02-20
In this article the authors build on their past attempts to reconstruct a 3D, time-varying bolus of radiotracer from first-pass data obtained by the dynamic SPECT imager, FASTSPECT, built by the University of Arizona. The object imaged is a CardioWest total artificial heart. The bolus is entirely contained in one ventricle and its associated inlet and outlet tubes. The model for the radiotracer distribution at a given time is a closed surface parameterized by 482 vertices that are connected to make 960 triangles, with nonuniform intensity variations of radiotracer allowed inside the surface on a voxel-to-voxel basis. The total curvature of the surface is minimized through the use of a weighted prior in the Bayesian framework, as is the weighted norm of the gradient of the voxellated grid. MAP estimates for the vertices, interior intensity voxels and background count level are produced. The strength of the priors, or hyperparameters, are determined by maximizing the probability of the data given the hyperparameters, called the evidence. The evidence is calculated by first assuming that the posterior is approximately normal in the values of the vertices and voxels, and then by evaluating the integral of the multi-dimensional normal distribution. This integral (which requires evaluating the determinant of a covariance matrix) is computed by applying a recent algorithm from Bai et. al. that calculates the needed determinant efficiently. They demonstrate that the radiotracer is highly inhomogeneous in early time frames, as suspected in earlier reconstruction attempts that assumed a uniform intensity of radiotracer within the closed surface, and that the optimal choice of hyperparameters is substantially different for different time frames.
Regularity in individual shopping trips: implications for duration models in marketing
Bijwaard, G.E.
2010-01-01
Most models for purchase-timing behavior of households do not take into account that many households have regular and non-shopping days. We propose a statistical model for purchase timing that exploits information on the shopping days of households. The model is formulated in a counting process fram
Regularity in individual shopping trips: implications for duration models in marketing
Bijwaard, G.E.
2010-01-01
Most models for purchase-timing behavior of households do not take into account that many households have regular and non-shopping days. We propose a statistical model for purchase timing that exploits information on the shopping days of households. The model is formulated in a counting process fram
Regularity in individual shopping trips: implications for duration models in marketing
Bijwaard, G.E.
2010-01-01
Most models for purchase-timing behavior of households do not take into account that many households have regular and non-shopping days. We propose a statistical model for purchase timing that exploits information on the shopping days of households. The model is formulated in a counting process
The L(1/2) regularization approach for survival analysis in the accelerated failure time model.
Chai, Hua; Liang, Yong; Liu, Xiao-Ying
2015-09-01
The analysis of high-dimensional and low-sample size microarray data for survival analysis of cancer patients is an important problem. It is a huge challenge to select the significantly relevant bio-marks from microarray gene expression datasets, in which the number of genes is far more than the size of samples. In this article, we develop a robust prediction approach for survival time of patient by a L(1/2) regularization estimator with the accelerated failure time (AFT) model. The L(1/2) regularization could be seen as a typical delegate of L(q)(0regularization methods and it has shown many attractive features. In order to optimize the problem of the relevant gene selection in high-dimensional biological data, we implemented the L(1/2) regularized AFT model by the coordinate descent algorithm with a renewed half thresholding operator. The results of the simulation experiment showed that we could obtain more accurate and sparse predictor for survival analysis by the L(1/2) regularized AFT model compared with other L1 type regularization methods. The proposed procedures are applied to five real DNA microarray datasets to efficiently predict the survival time of patient based on a set of clinical prognostic factors and gene signatures.
Bencze, L., E-mail: bencze@chem.elte.hu [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Eötvös Loránd University, Dept. of Physical Chemistry, H-1117 Budapest, Pázmány Péter sétány 1/A (Hungary); Henriques, D. [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Motalov, V. [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Department of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky av.7, 153000 Ivanovo (Russian Federation); Markus, T. [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany)
2014-09-01
Highlights: • The experimental KEMS data fit well with the Redlich–Kister sub-regular solution model applied to Li–Sn melt. • The Redlich–Kister binary interaction L-parameters of the Li–Sn melt were provided in this work. • The experimental KEMS data fit well with the ideally associated mixture model, too. • The quantitative associate composition of the Li–Sn melt was given. • The thermodynamic properties of the associate-forming reactions were also provided. - Abstract: The mixing thermodynamic properties of liquid Li–Sn system, determined previously by Knudsen effusion mass spectrometry (KEMS), were successfully fitted to both Redlich–Kister (RK) sub-regular mixture and ideally associated mixture (IAMT) models. The RK binary interaction L parameters, as a function of temperature in the CALPHAD-type functional form, were obtained as follows: L{sup (0)}=-(108580±0.00171)+(16.4±1.6·10{sup -5})·T+(1.96496·10{sup -9}±2.03133·10{sup -6}) ·T·ln(T) L{sup (1)}=-(96600±4700)+(3.3±43.0)·T+(4.4±5.6)·T·ln(T) L{sup (2)}=-(64670±190)-(44.4±1.7)·T+(8.44±0.22)·T·ln(T) L{sup (3)}=-(20900±1500)-(29±14)·T+(4.3±1.8)·T·ln(T) The former literature data provided only qualitative information on possible liquid associates but no quantitative associate composition was given as a function of the sample composition and temperature. The experimental KEMS data in the composition range X{sub Li} = 0 to ∼0.7 fit well with the Li(l) + Sn(l) + LiSn(l) + LiSn{sub 2}(l) + Li{sub 2}Sn(l) associate model. At X{sub Li} > 0.7 no associate variations – including further associate variants such as Li{sub 4}Sn(l) etc. – could be fitted to the KEMS data. Nevertheless, in this work the Li(l) + Sn(l) + LiSn(l) + LiSn{sub 2}(l) + Li{sub 2}Sn(l) + Li{sub 4}Sn(l) + Li{sub 9}Sn(l) associate model was successfully fitted to the thermodynamic data of a selected literature study over the complete composition range. The thermodynamic data of the associate
Critical, statistical, and thermodynamical properties of lattice models
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.
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......-180°C, H2S partial pressure of 0.0033-8329.71kPa, MDEA mass% of 0-50 and loading range of 0-2.17....
A thermodynamic model of the Z-phase Cr(V, Nb)N
Danielsen, Hilmar Kjartansson; Hald, John
2007-01-01
Precipitation of large Z-phase particles, Cr(V, Nb)N, replacing fine MX carbonitrides, Nb(C, N) or V(N, C), has recently been identified as a major cause for premature breakdown in long-term creep strength of a number of new 9%–12% Cr martensitic steels, especially the high Cr variants....... 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......-phase is a crucial factor for the long-term creep stability of these steels. Driving force calculations with the model allow estimates of the influence of the individual alloying elements on the rate of Z-phase precipitation, and can thus contribute useful information for alloy design to delay and retard Z...
Gladkov, Svyatoslav; Kochmann, Julian; Reese, Stefanie; Hütter, Markus; Svendsen, Bob
2016-04-01
The purpose of the current work is the comparison of thermodynamic model formulations for chemically and structurally inhomogeneous solids at finite deformation based on "standard" non-equilibrium thermodynamics [SNET: e. g. S. de Groot and P. Mazur, Non-equilibrium Thermodynamics, North Holland, 1962] and the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) [H. C. Öttinger, Beyond Equilibrium Thermodynamics, Wiley Interscience, 2005]. In the process, non-isothermal generalizations of standard isothermal conservative [e. g. J. W. Cahn and J. E. Hilliard, Free energy of a non-uniform system. I. Interfacial energy. J. Chem. Phys. 28 (1958), 258-267] and non-conservative [e. g. S. M. Allen and J. W. Cahn, A macroscopic theory for antiphase boundary motion and its application to antiphase domain coarsening. Acta Metall. 27 (1979), 1085-1095; A. G. Khachaturyan, Theory of Structural Transformations in Solids, Wiley, New York, 1983] diffuse interface or "phase-field" models [e. g. P. C. Hohenberg and B. I. Halperin, Theory of dynamic critical phenomena, Rev. Modern Phys. 49 (1977), 435-479; N. Provatas and K. Elder, Phase Field Methods in Material Science and Engineering, Wiley-VCH, 2010.] for solids are obtained. The current treatment is consistent with, and includes, previous works [e. g. O. Penrose and P. C. Fife, Thermodynamically consistent models of phase-field type for the kinetics of phase transitions, Phys. D 43 (1990), 44-62; O. Penrose and P. C. Fife, On the relation between the standard phase-field model and a "thermodynamically consistent" phase-field model. Phys. D 69 (1993), 107-113] on non-isothermal systems as a special case. In the context of no-flux boundary conditions, the SNET- and GENERIC-based approaches are shown to be completely consistent with each other and result in equivalent temperature evolution relations.
Modeling of 3D-structure for regular fragments of low similarity unknown structure proteins
Peng Zhihong; Chen Jie; Lin Xiwen; Sang Yanchao
2007-01-01
Because it is hard to search similar structure for low similarity unknown structure proteins dimefly from the Protein Data Bank(PDB)database,3D-structure is modeled in this paper for secondary structure regular fragments(α-Helices,β-Strands)of such proteins by the protein secondary structure prediction software,the Basic Local Alignment Search Tool(BLAST)and the side chain construction software SCWRL3.First.the protein secondary structure prediction software is adopted to extract secondary structure fragments from the unknown structure proteins.Then.regular fragments are regulated by BLAST based on comparative modeling,providing main chain configurations.Finally,SCWRL3 is applied to assemble side chains for regular fragments,so that 3D-structure of regular fragments of low similarity un known structure protein is obtained.Regular fragments of several neurotoxins ale used for test.Simulation results show that the prediction errors are less than 0.06nm for regular fragments less than 10 amino acids,implying the simpleness and effectiveness of the proposed method.
Comparison of thermodynamic properties of coarse-grained and atomic-level simulation models.
Baron, Riccardo; Trzesniak, Daniel; de Vries, Alex H; Elsener, Andreas; Marrink, Siewert J; van Gunsteren, Wilfred F
2007-02-19
Thermodynamic data are often used to calibrate or test amomic-level (AL) force fields for molecular dynamics (MD) simulations. In contrast, the majority of coarse-grained (CG) force fields do not rely extensively on thermodynamic quantities. Recently, a CG force field for lipids, hydrocarbons, ions, and water, in which approximately four non-hydrogen atoms are mapped onto one interaction site, has been proposed and applied to study various aspects of lipid systems. To date, no extensive investigation of its capability to describe salvation thermodynamics has been undertaken. In the present study, a detailed picture of vaporization, solvation, and phase-partitioning thermodynamics for liquid hydrocarbons and water was obtained at CG and AL resolutions, in order to compare the two types or models and evaluate their ability to describe thermodynamic properties in the temperature range between 263 and 343 K. Both CG and AL models capture the experimental dependence of the thermodynamic properties on the temperature, albeit a systematically weaker dependence is found for the CG model. Moreover, deviations are found for solvation thermodynamics and for the corresponding enthalpy-entropy compensation for the CG model. Particularly water/oil repulsion seems to be overestimated. However, the results suggest that the thermodynamic properties considered should be reproducible by a CG model provided it is reparametrized on the basis of these liquid-phase properties.
Incorporating nucleosomes into thermodynamic models of transcription regulation.
Raveh-Sadka, Tali; Levo, Michal; Segal, Eran
2009-08-01
Transcriptional control is central to many cellular processes, and, consequently, much effort has been devoted to understanding its underlying mechanisms. The organization of nucleosomes along promoter regions is important for this process, since most transcription factors cannot bind nucleosomal sequences and thus compete with nucleosomes for DNA access. This competition is governed by the relative concentrations of nucleosomes and transcription factors and by their respective sequence binding preferences. However, despite its importance, a mechanistic understanding of the quantitative effects that the competition between nucleosomes and factors has on transcription is still missing. Here we use a thermodynamic framework based on fundamental principles of statistical mechanics to explore theoretically the effect that different nucleosome organizations along promoters have on the activation dynamics of promoters in response to varying concentrations of the regulating factors. We show that even simple landscapes of nucleosome organization reproduce experimental results regarding the effect of nucleosomes as general repressors and as generators of obligate binding cooperativity between factors. Our modeling framework also allows us to characterize the effects that various sequence elements of promoters have on the induction threshold and on the shape of the promoter activation curves. Finally, we show that using only sequence preferences for nucleosomes and transcription factors, our model can also predict expression behavior of real promoter sequences, thereby underscoring the importance of the interplay between nucleosomes and factors in determining expression kinetics.
Thermodynamic Property Model of Wide-Fluid Phase Propane
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.
Thermodynamic model of heterochromatin formation through epigenetic regulation
Mulligan, Peter J.; Koslover, Elena F.; Spakowitz, Andrew J.
2015-02-01
Gene regulation in eukaryotes requires the segregation of silenced genomic regions into densely packed heterochromatin, leaving the active genes in euchromatin regions more accessible. We introduce a model that connects the presence of epigenetically inherited histone marks, methylation at histone 3 lysine-9, to the physical compaction of chromatin fibers via the binding of heterochromatin protein 1 (HP1). Our model demonstrates some of the key physical features that are necessary to explain experimental observations. In particular, we demonstrate that strong cooperative interactions among the HP1 proteins are necessary to see the phase segregation of heterochromatin and euchromatin regions. We also explore how the cell can use the concentration of HP1 to control condensation and under what circumstances there is a threshold of methylation over which the fibers will compact. Finally, we consider how different potential in vivo fiber structures as well as the flexibility of the histone 3 tail can affect the bridging of HP1. Many of the observations that we make about the HP1 system are guided by general thermodynamics principles and thus could play a role in other DNA organizational processes such as the binding of linker histones.
Regularity in individual shopping trips: Implications for duration models in marketing
G.E. Bijwaard (Govert)
2005-01-01
textabstractMost models for purchase timing behavior of households do not take into account that many households have regular and non-shopping days. I propose a statistical model for purchase timing that exploits information on the shopping days of households. It delivers forecasts for the number of
Fontenete, Sílvia; Guimarães, Nuno; Wengel, Jesper
2016-01-01
Abstract The thermodynamics and kinetics of DNA hybridization, i.e. the process of self-assembly of one, two or more complementary nucleic acid strands, has been studied for many years. The appearance of the nearest-neighbor model led to several theoretical and experimental papers on DNA thermody......Abstract The thermodynamics and kinetics of DNA hybridization, i.e. the process of self-assembly of one, two or more complementary nucleic acid strands, has been studied for many years. The appearance of the nearest-neighbor model led to several theoretical and experimental papers on DNA...... thermodynamics that provide reasonably accurate thermodynamic information on nucleic acid duplexes and allow estimation of the melting temperature. Because there are no thermodynamic models specifically developed to predict the hybridization temperature of a probe used in a fluorescence in situ hybridization...
EXISTENCE AND REGULARITY OF SOLUTIONS TO MODEL FOR LIQUID MIXTURE OF 3HE-4HE
Luo Hong; Pu Zhilin
2012-01-01
Existence and regularity of solutions to model for liquid mixture of 3He-4He is considered in this paper.First,it is proved that this system possesses a unique global weak solution in H1(Ω,C × R) by using Galerkin method.Secondly,by using an iteration procedure,regularity estimates for the linear semigroups,it is proved that the model for liquid mixture of 3He-4He has a unique solution in Hk(Ω,C × R) for all k ≥ 1.
Yi Xu
2013-01-01
Full Text Available We propose a fourth-order total bounded variation regularization model which could reduce undesirable effects effectively. Based on this model, we introduce an improved split Bregman iteration algorithm to obtain the optimum solution. The convergence property of our algorithm is provided. Numerical experiments show the more excellent visual quality of the proposed model compared with the second-order total bounded variation model which is proposed by Liu and Huang (2010.
Coupled thermodynamic-dynamic semi-analytical model of Free Piston Stirling engines
Formosa, Fabien
2013-01-01
The study of free piston Stirling engine (FPSE) requires both accurate thermodynamic and dynamic modelling to predict its performances. The steady state behaviour of the engine partly relies on non linear dissipative phenomena such as pressure drop loss within heat exchangers which is dependant on the temperature within the associated components. An analytical thermodynamic model which encompasses the effectiveness and the flaws of the heat exchangers and the regenerator has been previously developed and validated. A semi-analytical dynamic model of FPSE is developed and presented in this paper. The thermodynamic model is used to define the thermal variables that are used in the dynamic model which evaluates the kinematic results. Thus, a coupled iterative strategy has been used to perform a global simulation. The global modelling approach has been validated using the experimental data available from the NASA RE-1000 Stirling engine prototype. The resulting coupled thermodynamic-dynamic model using a standard...
Thermodynamic model of Mars Oxygen ISRU Experiment (MOXIE)
Meyen, Forrest E.; Hecht, Michael H.; Hoffman, Jeffrey A.
2016-12-01
As humankind expands its footprint in the solar system, it is increasingly important to make use of the resources already in our solar system to make these missions economically feasible and sustainable. In-Situ Resource Utilization (ISRU), the science of using resources at a destination to support exploration missions, unlocks potential destinations by significantly reducing the amount of resources that need to be launched from Earth. Carbon dioxide is an example of an in-situ resource that comprises 96% of the Martian atmosphere and can be used as a source of oxygen for propellant and life support systems. The Mars Oxygen ISRU Experiment (MOXIE) is a payload being developed for NASA's upcoming Mars 2020 rover. MOXIE will produce oxygen from the Martian atmosphere using solid oxide electrolysis (SOXE). MOXIE is on the order of magnitude of a 1% scale model of an oxygen processing plant that might enable a human expedition to Mars in the 2030s through the production of the oxygen needed for the propellant of a Mars ascent vehicle. MOXIE is essentially an energy conversion system that draws energy from the Mars 2020 rover's radioisotope thermoelectric generator and ultimately converts it to stored energy in oxygen and carbon monoxide molecules. A thermodynamic model of this novel system is used to understand this process in order to derive operating parameters for the experiment. This paper specifically describes the model of the SOXE component. Assumptions and idealizations are addressed, including 1D and 2D simplifications. Operating points are discussed as well as impacts of flow rates and production.
Thermodynamic modelling of Mg(BH{sub 4}){sub 2}
Pinatel, E.R.; Albanese, E.; Civalleri, B.; Baricco, M.
2015-10-05
Highlights: • DFT calculations providing missing thermodynamic data for Mg(BH{sub 4}){sub 2}were performed. • A Calphad assessment of Mg(BH{sub 4}){sub 2} was performed, considering all the available data. • Stable and metastable phase diagrams have been calculated for Mg(BH{sub 4}){sub 2}. • Several dehydrogenation paths of Mg(BH{sub 4}){sub 2} have been analysed and discussed. - Abstract: Application of the Calphad method to the description of thermodynamic properties in complex borohydride-based systems may allow a faster development of hydrogen storage materials. It is, however, limited by the low number of available thermodynamic description for borohydrides in thermodynamic databases. In the present work, a Calphad assessment of Mg(BH{sub 4}){sub 2} has been performed, considering available thermodynamic data. DFT calculations have been performed in order to provide missing thermodynamic data and to calculate the relative stability of the α, β and γ polymorphs. Experimental results have been compared detecting inconsistencies between them. The database obtained has been used to estimate driving forces for several dehydrogenation reactions. The dehydrogenation reaction leading to the formation of MgB{sub 2} and gaseous hydrogen is the most favoured thermodynamically, even if at low temperatures the formation of MgB{sub 12}H{sub 12} is competitive. On the contrary, positive driving forces have been calculated for the decomposition into B{sub 2}H{sub 6} and Mg(B{sub 3}H{sub 8}){sub 2}.
On Thermodynamics Problems in the Single-Phase-Lagging Heat Conduction Model
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.
Thermodynamics of spin chains of Haldane-Shastry type and one-dimensional vertex models
Enciso, Alberto [Instituto de Ciencias Matematicas, Consejo Superior de Investigaciones Cientificas, 28049 Madrid (Spain); Finkel, Federico [Departamento de Fisica Teorica II, Universidad Complutense de Madrid, 28040 Madrid (Spain); Gonzalez-Lopez, Artemio, E-mail: artemio@fis.ucm.es [Departamento de Fisica Teorica II, Universidad Complutense de Madrid, 28040 Madrid (Spain)
2012-11-15
We study the thermodynamic properties of spin chains of Haldane-Shastry type associated with the A{sub N-1} root system in the presence of a uniform external magnetic field. To this end, we exactly compute the partition function of these models for an arbitrary finite number of spins. We then show that these chains are equivalent to a suitable inhomogeneous classical Ising model in a spatially dependent magnetic field, generalizing the results of Basu-Mallick et al. for the zero magnetic field case. Using the standard transfer matrix approach, we are able to compute in closed form the free energy per site in the thermodynamic limit. We perform a detailed analysis of the chains' thermodynamics in a unified way, with special emphasis on the zero field and zero temperature limits. Finally, we provide a novel interpretation of the thermodynamic quantities of spin chains of Haldane-Shastry type as weighted averages of the analogous quantities over an ensemble of classical Ising models. - Highlights: Black-Right-Pointing-Pointer Partition function of spin chains of Haldane-Shastry type in magnetic field. Black-Right-Pointing-Pointer Equivalence to classical inhomogeneous Ising models. Black-Right-Pointing-Pointer Free energy per site, other thermodynamic quantities in thermodynamic limit. Black-Right-Pointing-Pointer Zero field, zero temperature limits. Black-Right-Pointing-Pointer Thermodynamic equivalence with ensemble of classical Ising models.
Tomar, Dheeraj S.; Weber, Valéry; Pettitt, B. Montgomery; Asthagiri, D.
2014-01-01
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 ex...
Janic, M.
2009-01-01
This paper develops an analytical model for the assessment of the cost performance of a given logistics network operating under regular and irregular (disruptive) conditions. In addition, the paper aims to carry out a sensitivity analysis of this cost with respect to changes of the most influencing
Janic, M.
2009-01-01
This paper develops an analytical model for the assessment of the cost performance of a given logistics network operating under regular and irregular (disruptive) conditions. In addition, the paper aims to carry out a sensitivity analysis of this cost with respect to changes of the most influencing
On a regularized family of models for homogeneous incompressible two-phase flows
Gal, Ciprian G
2014-01-01
We consider a general family of regularized models for incompressible two-phase flows based on the Allen-Cahn formulation in n-dimensional compact Riemannian manifolds for n=2,3. The system we consider consists of a regularized family of Navier-Stokes equations (including the Navier-Stokes-{\\alpha}-like model, the Leray-{\\alpha} model, the Modified Leray-{\\alpha} model, the Simplified Bardina model, the Navier-Stokes-Voight model and the Navier-Stokes model) for the fluid velocity suitably coupled with a convective Allen-Cahn equation for the (phase) order parameter. We give a unified analysis of the entire three-parameter family of two-phase models using only abstract mapping properties of the principal dissipation and smoothing operators, and then use assumptions about the specific form of the parametrizations, leading to specific models, only when necessary to obtain the sharpest results. We establish existence, stability and regularity results, and some results for singular perturbations, which as special...
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.
Harmony perception and regularity of spike trains in a simple auditory model
Spagnolo, B.; Ushakov, Y. V.; Dubkov, A. A.
2013-01-01
A probabilistic approach for investigating the phenomena of dissonance and consonance in a simple auditory sensory model, composed by two sensory neurons and one interneuron, is presented. We calculated the interneuron's firing statistics, that is the interspike interval statistics of the spike train at the output of the interneuron, for consonant and dissonant inputs in the presence of additional "noise", representing random signals from other, nearby neurons and from the environment. We find that blurry interspike interval distributions (ISIDs) characterize dissonant accords, while quite regular ISIDs characterize consonant accords. The informational entropy of the non-Markov spike train at the output of the interneuron and its dependence on the frequency ratio of input sinusoidal signals is estimated. We introduce the regularity of spike train and suggested the high or low regularity level of the auditory system's spike trains as an indicator of feeling of harmony during sound perception or disharmony, respectively.
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)
Grip, Niklas; Sabourova, Natalia; Tu, Yongming
2017-02-01
Sensitivity-based Finite Element Model Updating (FEMU) is one of the widely accepted techniques used for damage identification in structures. FEMU can be formulated as a numerical optimization problem and solved iteratively making automatic updating of the unknown model parameters by minimizing the difference between measured and analytical structural properties. However, in the presence of noise in the measurements, the updating results are usually prone to errors. This is mathematically described as instability of the damage identification as an inverse problem. One way to resolve this problem is by using regularization. In this paper, we compare a well established interpolation-based regularization method against methods based on the minimization of the total variation of the unknown model parameters. These are new regularization methods for structural damage identification. We investigate how using Huber and pseudo Huber functions in the definition of total variation affects important properties of the methods. For instance, for well-localized damages the results show a clear advantage of the total variation based regularization in terms of the identified location and severity of damage compared with the interpolation-based solution. For a practical test of the proposed method we use a reinforced concrete plate. Measurements and analysis were performed first on an undamaged plate, and then repeated after applying four different degrees of damage.
Qi, Peng; Hu, Xiaolin
2014-04-01
It is well known that there exist nonlinear statistical regularities in natural images. Existing approaches for capturing such regularities always model the image intensities by assuming a parameterized distribution for the intensities and learn the parameters. In the letter, we propose to model the outer product of image intensities by assuming a gaussian distribution for it. A two-layer structure is presented, where the first layer is nonlinear and the second layer is linear. Trained on natural images, the first-layer bases resemble the receptive fields of simple cells in the primary visual cortex (V1), while the second-layer units exhibit some properties of the complex cells in V1, including phase invariance and masking effect. The model can be seen as an approximation of the covariance model proposed in Karklin and Lewicki (2009) but has more robust and efficient learning algorithms.
Followee Recommendation in Microblog Using Matrix Factorization Model with Structural Regularization
Yan Yu
2014-01-01
Full Text Available Microblog that provides us a new communication and information sharing platform has been growing exponentially since it emerged just a few years ago. To microblog users, recommending followees who can serve as high quality information sources is a competitive service. To address this problem, in this paper we propose a matrix factorization model with structural regularization to improve the accuracy of followee recommendation in microblog. More specifically, we adapt the matrix factorization model in traditional item recommender systems to followee recommendation in microblog and use structural regularization to exploit structure information of social network to constrain matrix factorization model. The experimental analysis on a real-world dataset shows that our proposed model is promising.
Thermodynamic model of hardness: Particular case of boron-rich solids
Mukhanov, V. A.; Kurakevych, O. O.; Solozhenko, V. L.
2011-01-01
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one to predict hardness of known or even hypothetical solids from the data on Gibbs energy of atomization of the elements, which implicitly determine the energy density per chemical bonding. The only structural data needed is the coordination number of the ato...
Introduction to thermodynamics of spin models in the Hamiltonian limit
Berche, B; Berche, Bertrand; Lopez, Alexander
2006-01-01
A didactic description of the thermodynamic properties of classical spin systems is given in terms of their quantum counterpart in the Hamiltonian limit. Emphasis is on the construction of the relevant Hamiltonian, and the calculation of thermal averages is explicitly done in the case of small systems described, in Hamiltonian field theory, by small matrices.
Thimble regularization at work for Gauge Theories: from toy models onwards
Di Renzo, F
2015-01-01
A final goal for thimble regularization of lattice field theories is the application to lattice QCD and the study of its phase diagram. Gauge theories pose a number of conceptual and algorithmic problems, some of which can be addressed even in the framework of toy models. We report on our progresses in this field, starting in particular from first successes in the study of one link models.
Prediction of vapor-liquid equilibriafor hydrocarbon binary systems by regular solution model
下山, 裕介; 米澤, 節子; 小渕, 茂寿; 福地, 賢治; 荒井, 康彦; Shimoyama, Yusuke; Yonezawa, Setsuko; Kobuchi, Shigetoshi; Fukuchi, Kenii; Arai, Yasuhiko
2007-01-01
Vapor-liquid equilibria (VLE) of hydrocarbon binary systems : hexane + benzene (25 °C)， toluene + octane (60°C) and cyclohexane + toluene (50°C) were predicted by using a regular solution model. In the present model, the mixing entropy term (Flory-Huggins equation) is included and an interaction parameter between unlike molecules is introduced. Solubility parameters and molar volumes at each temperature required in calculation are estimated by previously proposed methods. VLE of hexane + benz...
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.
Generalized second law of thermodynamics for non-canonical scalar field model with corrected-entropy
Das, Sudipta; Debnath, Ujjal; Mamon, Abdulla Al
2015-10-01
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.
Generalized Second Law of Thermodynamics for Non-canonical Scalar Field Model with Corrected-Entropy
Das, Sudipta; Mamon, Abdulla Al
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.
Generalized second law of thermodynamics for non-canonical scalar field model with corrected-entropy
Das, Sudipta; Mamon, Abdulla Al [Visva-Bharati, Department of Physics, Santiniketan (India); Debnath, Ujjal [Indian Institute of Engineering Science and Technology, Department of Mathematics, Shibpur, Howrah (India)
2015-10-15
In this work, we have considered a non-canonical scalar field dark energy model in the framework of flat FRW background. It has also been assumed that the dark matter sector interacts with the non-canonical dark energy sector through some interaction term. Using the solutions for this interacting non-canonical scalar field dark energy model, we have investigated the validity of generalized second law (GSL) of thermodynamics in various scenarios using first law and area law of thermodynamics. For this purpose, we have assumed two types of horizons viz apparent horizon and event horizon for the universe and using first law of thermodynamics, we have examined the validity of GSL on both apparent and event horizons. Next, we have considered two types of entropy-corrections on apparent and event horizons. Using the modified area law, we have examined the validity of GSL of thermodynamics on apparent and event horizons under some restrictions of model parameters. (orig.)
Thermodynamic properties of a quasi-harmonic model for ferroelectric transitions
Mkam Tchouobiap, S E [Laboratory of Research on Advanced Materials and Nonlinear Sciences (LaRAMaNS), Department of Physics, Faculty of Science, University of Buea, PO Box 63, Buea (Cameroon); Mashiyama, H, E-mail: esmkam@yahoo.com [Department of Physics, Faculty of Science, Yamaguchi University, 1677-1 Yoshida, Yamaguchi 753-8512 (Japan)
2011-03-30
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.
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...
Botvina, A; Gupta, S Das; Mishustin, I
2008-01-01
The statistical multifragmentation model (SMM) has been widely used to explain experimental data of intermediate energy heavy ion collisions. A later entrant in the field is the canonical thermodynamic model (CTM) which is also being used to fit experimental data. The basic physics of both the models is the same, namely that fragments are produced according to their statistical weights in the available phase space. However, they are based on different statistical ensembles, and the methods of calculation are different: while the SMM uses Monte-Carlo simulations, the CTM solves recursion relations. In this paper we compare the predictions of the two models for a few representative cases.
A development of multi-Species mass transport model considering thermodynamic phase equilibrium
Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn
2008-01-01
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...... by the penetration of mineral salts during marine seawater exposure conditions. Those phenomena in concrete can be predicted using the coupled multi-species mass transport model and the thermodynamic equilibrium model described in this paper....... 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...
Abdallah Haouam
2012-03-01
Full Text Available Samples of Inconel 600 were isothermally oxidized in a controlled atmosphere with a special mounting at high-temperature oxidation. Along with this experimental study, a simulation of thermodynamic behavior of the material in the same oxidation conditions was carried out using the Thermo-Calc code. The thermodynamic modeling is able to predict the phase nature and its distribution in the structure of the surface layer resulting from the corrosion of the material in thermodynamic equilibrium in the absence of mechanical stress. The results of this simulation are supplemented to results obtained from the analysis by glow discharge spectrometry (GDS which is performed on the samples tested.
Computational Models of Thermodynamic Properties of Uranium Nitride
Mei, Zhi-Gang; Stan, Marius
2014-06-01
The structural, elastic, electronic, phonon and thermodynamic properties of uranium nitride (UN) have been systematically studied by density functional theory (DFT) calculations. The calculated electronic band structure shows that UN is a metallic phase. The ground state structural and elastic properties predicted by DFT agree well with experiments. The thermodynamic properties of UN are studied by quasiharmonic approximation by including both lattice vibrational and thermal electronic contributions to free energies. The calculated enthalpy, entropy, Gibbs energy and heat capacity show an excellent agreement with experimental results. The thermal electronic contribution due to 5f electrons of U is found to be critical to describe the free energy of UN due to its metallic character.
Quantum thermodynamics for a model of an expanding universe
Liu, Nana; Fuentes, Ivette; Vedral, Vlatko; Modi, Kavan; Bruschi, David Edward
2016-01-01
We investigate the thermodynamical properties of quantum fields in curved spacetime. Our approach is to consider quantum fields in curved spacetime as a quantum system undergoing an out-of-equilibrium transformation. The non-equilibrium features are studied by using a formalism which has been developed to derive fluctuation relations and emergent irreversible features beyond the linear response regime. We apply these ideas to an expanding universe scenario, therefore avoiding assumptions on the relation between entropy and quantum matter. We provide a fluctuation theorem which allows us to understand particle production due to the expansion of the universe as an entropic increase. Our results pave the way towards a different understanding of the thermodynamics of relativistic and quantum systems in our universe.
Modelling plasticity of unsaturated soils in a thermodynamically consistent framework
Coussy, O
2010-01-01
Constitutive equations of unsaturated soils are often derived in a thermodynamically consistent framework through the use a unique 'effective' interstitial pressure. This later is naturally chosen as the space averaged interstitial pressure. However, experimental observations have revealed that two stress state variables were needed to describe the stress-strain-strength behaviour of unsaturated soils. The thermodynamics analysis presented here shows that the most general approach to the behaviour of unsaturated soils actually requires three stress state variables: the suction, which is required to describe the retention properties of the soil and two effective stresses, which are required to describe the soil deformation at water saturation held constant. Actually, it is shown that a simple assumption related to internal deformation leads to the need of a unique effective stress to formulate the stress-strain constitutive equation describing the soil deformation. An elastoplastic framework is then presented ...
Thermodynamics of a physical model implementing a Maxwell demon
Strasberg, Philipp; Schaller, Gernot; Brandes, Tobias; Esposito, Massimiliano
2012-01-01
We present a physical implementation of a Maxwell demon which consists of a conventional single electron transistor (SET) capacitively coupled to another quantum dot detecting its state. Altogether, the system is described by stochastic thermodynamics. We identify the regime where the energetics of the SET is not affected by the detection, but where its coarse-grained entropy production is shown to contain a new contribution compared to the isolated SET. This additional contributi...
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.
Fiot, Jean-Baptiste; Raguet, Hugo; Risser, Laurent; Cohen, Laurent D; Fripp, Jurgen; Vialard, François-Xavier
2014-01-01
In the context of Alzheimer's disease, two challenging issues are (1) the characterization of local hippocampal shape changes specific to disease progression and (2) the identification of mild-cognitive impairment patients likely to convert. In the literature, (1) is usually solved first to detect areas potentially related to the disease. These areas are then considered as an input to solve (2). As an alternative to this sequential strategy, we investigate the use of a classification model using logistic regression to address both issues (1) and (2) simultaneously. The classification of the patients therefore does not require any a priori definition of the most representative hippocampal areas potentially related to the disease, as they are automatically detected. We first quantify deformations of patients' hippocampi between two time points using the large deformations by diffeomorphisms framework and transport these deformations to a common template. Since the deformations are expected to be spatially structured, we perform classification combining logistic loss and spatial regularization techniques, which have not been explored so far in this context, as far as we know. The main contribution of this paper is the comparison of regularization techniques enforcing the coefficient maps to be spatially smooth (Sobolev), piecewise constant (total variation) or sparse (fused LASSO) with standard regularization techniques which do not take into account the spatial structure (LASSO, ridge and ElasticNet). On a dataset of 103 patients out of ADNI, the techniques using spatial regularizations lead to the best classification rates. They also find coherent areas related to the disease progression.
A Regularized SNPOM for Stable Parameter Estimation of RBF-AR(X) Model.
Zeng, Xiaoyong; Peng, Hui; Zhou, Feng
2017-01-20
Recently, the radial basis function (RBF) network-style coefficients AutoRegressive (with exogenous inputs) [RBF-AR(X)] model identified by the structured nonlinear parameter optimization method (SNPOM) has attracted considerable interest because of its significant performance in nonlinear system modeling. However, this promising technique may occasionally confront the problem that the parameters are divergent in the optimization process, which may be a potential issue ignored by most researchers. In this paper, a regularized SNPOM, together with the regularization parameter detection technique, is presented to estimate the parameters of RBF-AR(X) models. This approach first separates the parameters of an RBF-AR(X) model into a linear parameters set and a nonlinear parameters set, and then combines a gradient-based nonlinear optimization algorithm for estimating the nonlinear parameters and the regularized least squares method for estimating the linear parameters. Several examples demonstrate that the proposed approach is effective to cope with the potential unstable problem in the parameters search process, and may also yield better or similar multistep forecasting accuracy and better robustness than the previous method.
Gas turbine cooling modeling - Thermodynamic analysis and cycle simulations
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
STUDY ON THERMODYNAMIC MODEL OF A COMPRESSOR WITH ARTIFICIAL NEURAL NETWORKS
无
1999-01-01
A new compressor thermodynamic model is set up. Artificial neural networks(ANN) which have self-adjusting functions are adopted to calculate volumetric efficiency and electrical efficiency of a compressor. The new compressor model composed of the theoretical model and ANN reaches more precise results than traditional ones. Furthermore, the new compressor model is of better flexibility in a large scale.
Thermodynamic studies of spin-1/2 Falicov-Kimball model (FKM) on a triangular lattice
Kumar, Sant, E-mail: santkumar1210@gmail.com; Maitra, Tulika; Singh, Ishwar [Department of Physics, Indian Institute of Technology Roorkee, Roorkee-247667, Uttarakhand (India); Yadav, Umesh K. [Center for Condensed Matter Theory, Indian Institute of Science Bangalore-560012 (India)
2016-05-23
Thermodynamic properties of the spin-dependent Falicov-Kimball model are studied on a triangular lattice for one-fourth filled case. Numerical diagonalization and Monte-Carlo simulation are used to study the thermodynamic properties. Continuous phase transitions are observed at finite temperature. We have observed that critical temperature (Tc) increases with the increase in on-site Coulomb correlation U. The second order nature of the transition is also revealed from the temperature dependence of specific heat.
Thermodynamic studies of spin-1/2 Falicov-Kimball model (FKM) on a triangular lattice
Kumar, Sant; Yadav, Umesh K.; Maitra, Tulika; Singh, Ishwar
2016-05-01
Thermodynamic properties of the spin-dependent Falicov-Kimball model are studied on a triangular lattice for one-fourth filled case. Numerical diagonalization and Monte-Carlo simulation are used to study the thermodynamic properties. Continuous phase transitions are observed at finite temperature. We have observed that critical temperature (Tc) increases with the increase in on-site Coulomb correlation U. The second order nature of the transition is also revealed from the temperature dependence of specific heat.
Thermodynamic modelling of acid gas removal from natural gas using the Extended UNIQUAC model
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....
Context-Specific Metabolic Model Extraction Based on Regularized Least Squares Optimization.
Semidán Robaina Estévez
Full Text Available Genome-scale metabolic models have proven highly valuable in investigating cell physiology. Recent advances include the development of methods to extract context-specific models capable of describing metabolism under more specific scenarios (e.g., cell types. Yet, none of the existing computational approaches allows for a fully automated model extraction and determination of a flux distribution independent of user-defined parameters. Here we present RegrEx, a fully automated approach that relies solely on context-specific data and ℓ1-norm regularization to extract a context-specific model and to provide a flux distribution that maximizes its correlation to data. Moreover, the publically available implementation of RegrEx was used to extract 11 context-specific human models using publicly available RNAseq expression profiles, Recon1 and also Recon2, the most recent human metabolic model. The comparison of the performance of RegrEx and its contending alternatives demonstrates that the proposed method extracts models for which both the structure, i.e., reactions included, and the flux distributions are in concordance with the employed data. These findings are supported by validation and comparison of method performance on additional data not used in context-specific model extraction. Therefore, our study sets the ground for applications of other regularization techniques in large-scale metabolic modeling.
Existence and regularity of weak solutions to a model for coarsening in molecular beam epitaxy
Zhang, Jun
2011-01-01
Taking into account the occurrence of a zero of the surface diffusion current and the requirement of the Ehrlich-Schwoebel effect, Siegert et al \\cite{Siegert94} formulate a model of Langevin type that describes the growth of pyramidlike structures on a surface under conditions of molecular beam epitaxy, and that the slope of these pyramids is selected by the crystalline symmetries of the growing film. In this article, the existence and uniqueness of weak solution to an initial boundary value problem for this model is proved, in the case that the noise is neglected. The regularity of the weak solution to models, with/without slope selection, is also investigated.
Algorithms for Hidden Markov Models Restricted to Occurrences of Regular Expressions
Tataru, Paula; Sand, Andreas; Hobolth, Asger;
2013-01-01
Hidden Markov Models (HMMs) are widely used probabilistic models, particularly for annotating sequential data with an underlying hidden structure. Patterns in the annotation are often more relevant to study than the hidden structure itself. A typical HMM analysis consists of annotating the observed...... data using a decoding algorithm and analyzing the annotation to study patterns of interest. For example, given an HMM modeling genes in DNA sequences, the focus is on occurrences of genes in the annotation. In this paper, we define a pattern through a regular expression and present a restriction...
Prediction of the result in race walking using regularized regression models
Krzysztof Przednowek
2013-04-01
Full Text Available The following paper presents the use of regularized linear models as tools to optimize training process. The models were calculated by using data collected from race-walkers' training events. The models used predict the outcomes over a 3 km race and following a prescribed training plan. The material included a total of 122 training patterns made by 21 players. The methods of analysis include: classical model of OLS regression, ridge regression, LASSO regression and elastic net regression. In order to compare and choose the best method a cross-validation of the extit{leave-one-out} was used. All models were calculated using R language with additional packages. The best model was determined by the LASSO method which generates an error of about 26 seconds. The method has simplified the structure of the model by eliminating 5 out of 18 predictors.
Thermodynamic Modeling as a Strategy for Casting High Alloy Steels
Peri Reddy V; S Raman Sankaranarayanan
2009-01-01
Strategies based on thermodynamic calculations can be used to overcome the problems associated with oxides encountered in steel plant operations, which can lead to certain difficulties in the process such as clogging of submerged entry nozzle during continuous casting. Approaches to producing high alloy steels by continuous casting have been taken. One of the strategies to avoid the oxidation of chromium is to add a small amount of other elements (subject to other constraints), which do not cause subsequent problems. The problem has been studied using the Thermo-CalcR software, with related databases; and the results obtained for different process conditions or generic com-positions have been presented.
Regularized thin-fiber model for nanofiber formation by centrifugal spinning
Taghavi, S. M.; Larson, R. G.
2014-02-01
We propose a regularized thin-fiber (string) model that overcomes past numerical limitations and allows determination of the steady fiber velocity and diameter of a semi-infinite Newtonian viscous fiber emerging from a nozzle rotating about an axis in the presence of centrifugal, inertial, and viscous forces of arbitrary magnitudes. The results are controlled by two dimensionless groups, namely, the Rossby number Rb expressing the ratio of inertial to centrifugal forces and the Reynolds number Re, the ratio of inertial to viscous forces. We find that for Rb 0.5, regularization is not required, the curvature in fiber trajectory is increased by viscosity, and the solution at large distances along the spin line does not converge to the inviscid result. Regimes of behavior in the plane formed by Re and Rb are mapped out and example behavior is given for each regime.
Wall and Anti-Wall in the Randall-Sundrum Model and A New Infrared Regularization
Ichinose, S
2000-01-01
An approach to find the field equation solution of the Randall-Sundrum model with the $S^1/Z_2$ extra axis is presented. We closely examine the infrared singularity. The vacuum is set by the 5 dimensional Higgs field. Both the domain-wall and the anti-domain-wall naturally appear, at the ends of the extra compact axis, by taking a {\\it new infrared regularization}. The stability is guaranteed from the outset by the kink boundary condition. A {\\it continuous} (infrared-)regularized solution, which is a truncated {\\it Fourier series} of a {\\it discontinuous} solution, is utilized.The ultraviolet-infrared relation appears in the leading order of the solution.
Theoretical models for fluid thermodynamics based on the quasi-Gaussian entropy theory
Amadei, Andrea
1998-01-01
Summary The theoretical modeling of fluid thermodynamics is one of the most challenging fields in physical chemistry. In fact the fluid behavior, except at very low density conditions, is still extremely difficult to be modeled from a statistical mechanical point of view, as for any realistic model
A covariance-adaptive approach for regularized inversion in linear models
Kotsakis, Christopher
2007-11-01
The optimal inversion of a linear model under the presence of additive random noise in the input data is a typical problem in many geodetic and geophysical applications. Various methods have been developed and applied for the solution of this problem, ranging from the classic principle of least-squares (LS) estimation to other more complex inversion techniques such as the Tikhonov-Philips regularization, truncated singular value decomposition, generalized ridge regression, numerical iterative methods (Landweber, conjugate gradient) and others. In this paper, a new type of optimal parameter estimator for the inversion of a linear model is presented. The proposed methodology is based on a linear transformation of the classic LS estimator and it satisfies two basic criteria. First, it provides a solution for the model parameters that is optimally fitted (in an average quadratic sense) to the classic LS parameter solution. Second, it complies with an external user-dependent constraint that specifies a priori the error covariance (CV) matrix of the estimated model parameters. The formulation of this constrained estimator offers a unified framework for the description of many regularization techniques that are systematically used in geodetic inverse problems, particularly for those methods that correspond to an eigenvalue filtering of the ill-conditioned normal matrix in the underlying linear model. Our study lies on the fact that it adds an alternative perspective on the statistical properties and the regularization mechanism of many inversion techniques commonly used in geodesy and geophysics, by interpreting them as a family of `CV-adaptive' parameter estimators that obey a common optimal criterion and differ only on the pre-selected form of their error CV matrix under a fixed model design.
S. J. Noh
2011-04-01
Full Text Available Applications of data assimilation techniques have been widely used to improve hydrologic prediction. Among various data assimilation techniques, sequential Monte Carlo (SMC methods, known as "particle filters", provide the capability to handle non-linear and non-Gaussian state-space models. In this paper, we propose an improved particle filtering approach to consider different response time of internal state variables in a hydrologic model. The proposed method adopts a lagged filtering approach to aggregate model response until uncertainty of each hydrologic process is propagated. The regularization with an additional move step based on Markov chain Monte Carlo (MCMC is also implemented to preserve sample diversity under the lagged filtering approach. A distributed hydrologic model, WEP is implemented for the sequential data assimilation through the updating of state variables. Particle filtering is parallelized and implemented in the multi-core computing environment via open message passing interface (MPI. We compare performance results of particle filters in terms of model efficiency, predictive QQ plots and particle diversity. The improvement of model efficiency and the preservation of particle diversity are found in the lagged regularized particle filter.
The computational hardness of counting in two-spin models on d-regular graphs
Sly, Allan
2012-01-01
The class of two-spin systems contains several important models, including random independent sets and the Ising model of statistical physics. We show that for both the hard-core (independent set) model and the anti-ferromagnetic Ising model with arbitrary external field, it is NP-hard to approximate the partition function or approximately sample from the model on d-regular graphs when the model has non-uniqueness on the d-regular tree. Together with results of Jerrum--Sinclair, Weitz, and Sinclair--Srivastava--Thurley giving FPRAS's for all other two-spin systems except at the uniqueness threshold, this gives an almost complete classification of the computational complexity of two-spin systems on bounded-degree graphs. Our proof establishes that the normalized log-partition function of any two-spin system on bipartite locally tree-like graphs converges to a limiting "free energy density" which coincides with the (non-rigorous) Bethe prediction of statistical physics. We use this result to characterize the lo...
Image Denoising via Bandwise Adaptive Modeling and Regularization Exploiting Nonlocal Similarity.
Xiong, Ruiqin; Liu, Hangfan; Zhang, Xinfeng; Zhang, Jian; Ma, Siwei; Wu, Feng; Gao, Wen
2016-09-27
This paper proposes a new image denoising algorithm based on adaptive signal modeling and regularization. It improves the quality of images by regularizing each image patch using bandwise distribution modeling in transform domain. Instead of using a global model for all the patches in an image, it employs content-dependent adaptive models to address the non-stationarity of image signals and also the diversity among different transform bands. The distribution model is adaptively estimated for each patch individually. It varies from one patch location to another and also varies for different bands. In particular, we consider the estimated distribution to have non-zero expectation. To estimate the expectation and variance parameters for every band of a particular patch, we exploit the nonlocal correlation in image to collect a set of highly similar patches as the data samples to form the distribution. Irrelevant patches are excluded so that such adaptively-learned model is more accurate than a global one. The image is ultimately restored via bandwise adaptive soft-thresholding, based on a Laplacian approximation of the distribution of similar-patch group transform coefficients. Experimental results demonstrate that the proposed scheme outperforms several state-of-the-art denoising methods in both the objective and the perceptual qualities.
A thermodynamically consistent phase-field model for two-phase flows with thermocapillary effects
Guo, Zhenlin
2014-01-01
In this paper, we develop a phase-field model for binary incompressible fluid with thermocapillary effects, which allows the different properties (densities, viscosities and heat conductivities) for each component and meanwhile maintains the thermodynamic consistency. The governing equations of the model including the Navier-Stokes equations, Cahn-Hilliard equations and energy balance equation are derived together within a thermodynamic framework based on the entropy generation, which guarantees the thermodynamic consistency. The sharp-interface limit analysis is carried out to show that the interfacial conditions of the classical sharp-interface models can be recovered from our phase-field model. Moreover, some numerical examples including thermocapillary migration of a bubble and thermocapillary convections in a two- layer fluid system are computed by using a continuous finite element method. The results are compared to the existing analytical solutions and theoretical predictions as validations for our mod...
Size-dependent melting of nanoparticles: Hundred years of thermodynamic model
K K Nanda
2009-04-01
Thermodynamic model first published in 1909, is being used extensively to understand the size-dependent melting of nanoparticles. Pawlow deduced an expression for the size-dependent melting temperature of small particles based on the thermodynamic model which was then modified and applied to different nanostructures such as nanowires, prism-shaped nanoparticles, etc. The model has also been modified to understand the melting of supported nanoparticles and superheating of embedded nanoparticles. In this article, we have reviewed the melting behaviour of nanostructures reported in the literature since 1909.
Recent Advances in Study on Thermodynamic Models for Real Systems Including Electrolytes
无
2006-01-01
A comprehensive review of recent advances in study on thermodynamic models for real electrolyte solutions is presented. The differences between primitive and non-primitive electrolyte models are demonstrated. Some new thermodynamic models for electrolyte solutions based on the mean spherical approximation and perturbation theory are introduced. An extended scaled-particle theory and modified CleggPitz er equation are presented for physical and chemical absorption processes with mixed solvents, respectively. A pseudo one-component two-Yukawa equation of state is used for the aqueous two-phase extraction process in charged colloidal systems.
Thermodynamic Modeling of Organic-Inorganic Aerosols with the Group-Contribution Model AIOMFAC
Zuend, A.; Marcolli, C.; Luo, B. P.; Peter, T.
2009-04-01
Liquid aerosol particles are - from a physicochemical viewpoint - mixtures of inorganic salts, acids, water and a large variety of organic compounds (Rogge et al., 1993; Zhang et al., 2007). Molecular interactions between these aerosol components lead to deviations from ideal thermodynamic behavior. Strong non-ideality between organics and dissolved ions may influence the aerosol phases at equilibrium by means of liquid-liquid phase separations into a mainly polar (aqueous) and a less polar (organic) phase. A number of activity models exists to successfully describe the thermodynamic equilibrium of aqueous electrolyte solutions. However, the large number of different, often multi-functional, organic compounds in mixed organic-inorganic particles is a challenging problem for the development of thermodynamic models. The group-contribution concept as introduced in the UNIFAC model by Fredenslund et al. (1975), is a practical method to handle this difficulty and to add a certain predictability for unknown organic substances. We present the group-contribution model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients), which explicitly accounts for molecular interactions between solution constituents, both organic and inorganic, to calculate activities, chemical potentials and the total Gibbs energy of mixed systems (Zuend et al., 2008). This model enables the computation of vapor-liquid (VLE), liquid-liquid (LLE) and solid-liquid (SLE) equilibria within one framework. Focusing on atmospheric applications we considered eight different cations, five anions and a wide range of alcohols/polyols as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are very well represented up to high ionic strength. We show that the semi-empirical middle-range parametrization of direct organic-inorganic interactions in alcohol-water-salt solutions enables accurate computations of vapor-liquid and liquid
Interplay Between Chaotic and Regular Motion in a Time-Dependent Barred Galaxy Model
Manos, T; Skokos, Ch
2013-01-01
We study the distinction and quantification of chaotic and regular motion in a time-dependent Hamiltonian barred galaxy model. Recently, a strong correlation was found between the strength of the bar and the presence of chaotic motion in this system, as models with relatively strong bars were shown to exhibit stronger chaotic behavior compared to those having a weaker bar component. Here, we attempt to further explore this connection by studying the interplay between chaotic and regular behavior of star orbits when the parameters of the model evolve in time. This happens for example when one introduces linear time dependence in the mass parameters of the model to mimic, in some general sense, the effect of self-consistent interactions of the actual N-body problem. We thus observe, in this simple time-dependent model also, that the increase of the bar's mass leads to an increase of the system's chaoticity. We propose a new way of using the Generalized Alignment Index (GALI) method as a reliable criterion to es...
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
S. Abdessameud
2014-01-01
Full Text Available 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.
Dutt, Arun K.
1990-03-01
Thermodynamic analysis of the reversible Selkov model (a simple kinetic model describing glycolytic oscillations) has been done by an entropy production technique of Prigogine and it is shown that only the autocatalytic step can destabilize the steady state in this model. It is derived that at thermodynamic equilibrium, the product δS δP is always a positive quantity which appears to be a Chatelier-like principle for local concentration fluctuation applicable to the autocatalytic step S ⇄ P of this model.
Total Variation Regularization Algorithms for Images Corrupted with Different Noise Models: A Review
Paul Rodríguez
2013-01-01
Full Text Available Total Variation (TV regularization has evolved from an image denoising method for images corrupted with Gaussian noise into a more general technique for inverse problems such as deblurring, blind deconvolution, and inpainting, which also encompasses the Impulse, Poisson, Speckle, and mixed noise models. This paper focuses on giving a summary of the most relevant TV numerical algorithms for solving the restoration problem for grayscale/color images corrupted with several noise models, that is, Gaussian, Salt & Pepper, Poisson, and Speckle (Gamma noise models as well as for the mixed noise scenarios, such the mixed Gaussian and impulse model. We also include the description of the maximum a posteriori (MAP estimator for each model as well as a summary of general optimization procedures that are typically used to solve the TV problem.
Evolution of radial profiles in regular Lemaitre-Tolman-Bondi dust models
Sussman, Roberto A
2010-01-01
By introducing a quasi--local scalar representation for regular Lemaitre-Tolman-Bondi (LTB) dust models, we undertake a comprehensive and rigorous analytic study of the evolution of radial profiles of covariant scalars in these models. We consider specifically the phenomenon of "profile inversions" in which an initial clump profile of density, spatial curvature or the expansion scalar, might evolve into a void profile (and vice versa). Previous work in the literature on models with density void profiles and/or allowing for density profile inversions is given full generalization, with some erroneous results corrected. We prove rigorously that if an evolution without shell crossings is assumed, then only the 'clump to void' density profile inversion can occur, and only in hyperbolic models or regions. The profiles of spatial curvature follow similar patterns as those of the density, with 'clump to void' inversions only possible for hyperbolic models or regions. However, profiles of the expansion scalar are less...
Jean-Baptiste Fiot
2014-01-01
Full Text Available In the context of Alzheimer's disease, two challenging issues are (1 the characterization of local hippocampal shape changes specific to disease progression and (2 the identification of mild-cognitive impairment patients likely to convert. In the literature, (1 is usually solved first to detect areas potentially related to the disease. These areas are then considered as an input to solve (2. As an alternative to this sequential strategy, we investigate the use of a classification model using logistic regression to address both issues (1 and (2 simultaneously. The classification of the patients therefore does not require any a priori definition of the most representative hippocampal areas potentially related to the disease, as they are automatically detected. We first quantify deformations of patients' hippocampi between two time points using the large deformations by diffeomorphisms framework and transport these deformations to a common template. Since the deformations are expected to be spatially structured, we perform classification combining logistic loss and spatial regularization techniques, which have not been explored so far in this context, as far as we know. The main contribution of this paper is the comparison of regularization techniques enforcing the coefficient maps to be spatially smooth (Sobolev, piecewise constant (total variation or sparse (fused LASSO with standard regularization techniques which do not take into account the spatial structure (LASSO, ridge and ElasticNet. On a dataset of 103 patients out of ADNI, the techniques using spatial regularizations lead to the best classification rates. They also find coherent areas related to the disease progression.
Erick J Canales-Rodríguez
Full Text Available Spherical deconvolution (SD methods are widely used to estimate the intra-voxel white-matter fiber orientations from diffusion MRI data. However, while some of these methods assume a zero-mean Gaussian distribution for the underlying noise, its real distribution is known to be non-Gaussian and to depend on many factors such as the number of coils and the methodology used to combine multichannel MRI signals. Indeed, the two prevailing methods for multichannel signal combination lead to noise patterns better described by Rician and noncentral Chi distributions. Here we develop a Robust and Unbiased Model-BAsed Spherical Deconvolution (RUMBA-SD technique, intended to deal with realistic MRI noise, based on a Richardson-Lucy (RL algorithm adapted to Rician and noncentral Chi likelihood models. To quantify the benefits of using proper noise models, RUMBA-SD was compared with dRL-SD, a well-established method based on the RL algorithm for Gaussian noise. Another aim of the study was to quantify the impact of including a total variation (TV spatial regularization term in the estimation framework. To do this, we developed TV spatially-regularized versions of both RUMBA-SD and dRL-SD algorithms. The evaluation was performed by comparing various quality metrics on 132 three-dimensional synthetic phantoms involving different inter-fiber angles and volume fractions, which were contaminated with noise mimicking patterns generated by data processing in multichannel scanners. The results demonstrate that the inclusion of proper likelihood models leads to an increased ability to resolve fiber crossings with smaller inter-fiber angles and to better detect non-dominant fibers. The inclusion of TV regularization dramatically improved the resolution power of both techniques. The above findings were also verified in human brain data.
Canales-Rodríguez, Erick J; Daducci, Alessandro; Sotiropoulos, Stamatios N; Caruyer, Emmanuel; Aja-Fernández, Santiago; Radua, Joaquim; Yurramendi Mendizabal, Jesús M; Iturria-Medina, Yasser; Melie-García, Lester; Alemán-Gómez, Yasser; Thiran, Jean-Philippe; Sarró, Salvador; Pomarol-Clotet, Edith; Salvador, Raymond
2015-01-01
Spherical deconvolution (SD) methods are widely used to estimate the intra-voxel white-matter fiber orientations from diffusion MRI data. However, while some of these methods assume a zero-mean Gaussian distribution for the underlying noise, its real distribution is known to be non-Gaussian and to depend on many factors such as the number of coils and the methodology used to combine multichannel MRI signals. Indeed, the two prevailing methods for multichannel signal combination lead to noise patterns better described by Rician and noncentral Chi distributions. Here we develop a Robust and Unbiased Model-BAsed Spherical Deconvolution (RUMBA-SD) technique, intended to deal with realistic MRI noise, based on a Richardson-Lucy (RL) algorithm adapted to Rician and noncentral Chi likelihood models. To quantify the benefits of using proper noise models, RUMBA-SD was compared with dRL-SD, a well-established method based on the RL algorithm for Gaussian noise. Another aim of the study was to quantify the impact of including a total variation (TV) spatial regularization term in the estimation framework. To do this, we developed TV spatially-regularized versions of both RUMBA-SD and dRL-SD algorithms. The evaluation was performed by comparing various quality metrics on 132 three-dimensional synthetic phantoms involving different inter-fiber angles and volume fractions, which were contaminated with noise mimicking patterns generated by data processing in multichannel scanners. The results demonstrate that the inclusion of proper likelihood models leads to an increased ability to resolve fiber crossings with smaller inter-fiber angles and to better detect non-dominant fibers. The inclusion of TV regularization dramatically improved the resolution power of both techniques. The above findings were also verified in human brain data.
Coupled thermodynamic-dynamic semi-analytical model of free piston Stirling engines
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.
Thermodynamic analysis of regulation in metabolic networks using constraint-based modeling
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
The Second Law of Thermodynamics in a Quantum Heat Engine Model
Zhang, Ting; Cai, Li-Feng; Chen, Ping-Xing; Li, Cheng-Zu
2006-03-01
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.
The Second Law of Thermodynamics in a Quantum Heat Engine Model
无
2006-01-01
The second law of thermodynamics has been proven by many facts in classical world. Is there any new property of it in quantum world? In this paper, we calculate the change of entropy in T.D. Kieu's model for quantum heat engine (QHE) and prove the broad validity of the second law of thermodynamics. It is shown that the entropy of the quantum heat engine neither decreases in a whole cycle, nor decreases in either stage of the cycle. The second law of thermodynamics still holds in this QHE model. Moreover, although the modified quantum heat engine is capable of extracting more work, its efficiency does not improve at all. It is neither beyond the efficiency of T.D. Kieu's initial model, nor greater than the reversible Carnot efficiency.
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.
Thermodynamic Modelling of Dolomite Behavior in Aqueous Media
Tadeusz Michałowski
2012-01-01
Full Text Available The compact thermodynamic approach to the systems containing calcium, magnesium, and carbonate species is referred to dissolution of dolomite, as an example of nonequilibrium ternary salt when introduced into aqueous media. The study of dolomite is based on all attainable physicochemical knowledge, involved in expressions for equilibrium constants, where the species of the system are interrelated. The species are also involved in charge and concentration balances, considered as constraints put on a closed system, separated from the environment by diathermal walls. The inferences are gained from calculations performed with use of an iterative computer program. The simulated quasistatic processes occurred under isothermal conditions, started at a preassumed pH0 value of the solution where dolomite was introduced, and are usually involved with formation of other solid phases. None simplifying assumptions in the calculations were made.
Thermodynamical modeling of viscous dissipation in magnetohydrodynamic ﬂow
Chandrasekar M.
2007-01-01
Full Text Available A genuine variational principle developed by Gyarmati, in the field of thermodynamics of irreversible processes unifying the theoretical requirements of technical, environmental and biological sciences is employed to study the effects of viscous dissipation and stress work on MHD forced convection flow adjacent to a non-isothermal wedge. The velocity and temperature distributions inside the boundary layer are considered as simple polynomial functions and the variational principle is formulated. The Euler-Lagrange equations are reduced to simple polynomial equations in terms of boundary layer thicknesses. The values of skin friction coefficient and the Nusselt number are presented for various values of wedge angle parameter m, wall temperature exponent 2m, magnetic parameter ξ, Prandtl number (Pr and Eckert number (Ec. The present results are compared with known available results and the comparison is found to be satisfactory and the present study establishes the fact that the accuracy is remarkable.
Revisiting the thermodynamic relations in AdS /CMT models
Hyun, Seungjoon; Park, Sang-A.; Yi, Sang-Heon
2017-03-01
Motivated by the recent unified approach to the Smarr-like relation of anti-de Sitter (AdS) planar black holes in conjunction with the quasilocal formalism on conserved charges, we revisit the quantum statistical and thermodynamic relations of hairy AdS planar black holes. By extending the previous results, we identify the hairy contribution in the bulk and show that the holographic computation can be improved so that it is consistent with the bulk computation. We argue that the first law can be retained in its universal form and that the relation between the on-shell renormalized Euclidean action and its free energy interpretation in gravity may also be undeformed even with the hairy contribution in hairy AdS black holes.
Lavancier, Frédéric; Møller, Jesper
We consider a dependent thinning of a regular point process with the aim of obtaining aggregation on the large scale and regularity on the small scale in the resulting target point process of retained points. Various parametric models for the underlying processes are suggested and the properties ...
Areej M. Abduldaim
2013-01-01
Full Text Available We introduced and studied -regular modules as a generalization of -regular rings to modules as well as regular modules (in the sense of Fieldhouse. An -module is called -regular if for each and , there exist and a positive integer such that . The notion of -pure submodules was introduced to generalize pure submodules and proved that an -module is -regular if and only if every submodule of is -pure iff is a -regular -module for each maximal ideal of . Many characterizations and properties of -regular modules were given. An -module is -regular iff is a -regular ring for each iff is a -regular ring for finitely generated module . If is a -regular module, then .
S. J. Noh
2011-10-01
Full Text Available Data assimilation techniques have received growing attention due to their capability to improve prediction. Among various data assimilation techniques, sequential Monte Carlo (SMC methods, known as "particle filters", are a Bayesian learning process that has the capability to handle non-linear and non-Gaussian state-space models. In this paper, we propose an improved particle filtering approach to consider different response times of internal state variables in a hydrologic model. The proposed method adopts a lagged filtering approach to aggregate model response until the uncertainty of each hydrologic process is propagated. The regularization with an additional move step based on the Markov chain Monte Carlo (MCMC methods is also implemented to preserve sample diversity under the lagged filtering approach. A distributed hydrologic model, water and energy transfer processes (WEP, is implemented for the sequential data assimilation through the updating of state variables. The lagged regularized particle filter (LRPF and the sequential importance resampling (SIR particle filter are implemented for hindcasting of streamflow at the Katsura catchment, Japan. Control state variables for filtering are soil moisture content and overland flow. Streamflow measurements are used for data assimilation. LRPF shows consistent forecasts regardless of the process noise assumption, while SIR has different values of optimal process noise and shows sensitive variation of confidential intervals, depending on the process noise. Improvement of LRPF forecasts compared to SIR is particularly found for rapidly varied high flows due to preservation of sample diversity from the kernel, even if particle impoverishment takes place.
Thermodynamic modeling of the Eu–Te and Te–Yb systems
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.
Satoh, Katsuhiko
2013-08-28
The thermodynamic scaling of molecular dynamic properties of rotation and thermodynamic parameters in a nematic phase was investigated by a molecular dynamic simulation using the Gay-Berne potential. A master curve for the relaxation time of flip-flop motion was obtained using thermodynamic scaling, and the dynamic property could be solely expressed as a function of TV(γτ) , where T and V are the temperature and volume, respectively. The scaling parameter γτ was in excellent agreement with the thermodynamic parameter Γ, which is the logarithm of the slope of a line plotted for the temperature and volume at constant P2. This line was fairly linear, and as good as the line for p-azoxyanisole or using the highly ordered small cluster model. The equivalence relation between Γ and γ(τ) was compared with results obtained from the highly ordered small cluster model. The possibility of adapting the molecular model for the thermodynamic scaling of other dynamic rotational properties was also explored. The rotational diffusion constant and rotational viscosity coefficients, which were calculated using established theoretical and experimental expressions, were rescaled onto master curves with the same scaling parameters. The simulation illustrates the universal nature of the equivalence relation for liquid crystals.
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
Effects of quantum instantons on the thermodynamics of the CPN-1 model
Andersen, Jens O.; Boer, Daniel; Warringa, Harmen J.
2006-01-01
Using the 1/N expansion, we study the influence of quantum instantons on the thermodynamics of the CPN-1 model in 1+1 dimensions. We do this by calculating the pressure to next-to-leading order in 1/N, without quantum instanton contributions. The fact that the CP1 model is equivalent to the O(3) non
Yuri V. Konovalov
2012-09-01
Full Text Available We present results of basal friction coefficient inversion. The inversion was performed by a 2D flow line model for one of the four fast flowing ice streams on the southern side of the Academy of Sciences Ice Cap in the Komsomolets Island, Severnaya Zemlya archipelago. The input data for the performance of both the forward and the inverse problems included synthetic aperture radar interferometry ice surface velocities, ice surface elevations and ice thicknesses obtained by airborne measurements (all were taken from Dowdeswell et al., 2002. Numerical experiments with: i different sea level shifts; and ii randomly perturbed friction coefficient have been carried out in the forward problem. The impact of sea level changes on vertical distribution of horizontal velocity and on shear stress distribution near the ice front has been investigated in experiments with different sea level shifts. The experiments with randomly perturbed friction coefficient have revealed that the modeled surface velocity is weakly sensitive to the perturbations and, therefore, the inverse problem should be considered ill posed. To mitigate ill posedness of the inverse problem, Tikhonov’s regularization was applied. The regularization parameter was determined from the relation of the discrepancy between observed and modeled velocities to the regularization parameter. The inversion was performed for both linear and non-linear sliding laws. The inverted spatial distributions of the basal friction coefficient are similar for both sliding laws. The similarity between these inverted distributions suggests that the changes in the friction coefficient are accompanied by appropriate water content variations at the glacier base.
Regular network model for the sea ice-albedo feedback in the Arctic.
Müller-Stoffels, Marc; Wackerbauer, Renate
2011-03-01
The Arctic Ocean and sea ice form a feedback system that plays an important role in the global climate. The complexity of highly parameterized global circulation (climate) models makes it very difficult to assess feedback processes in climate without the concurrent use of simple models where the physics is understood. We introduce a two-dimensional energy-based regular network model to investigate feedback processes in an Arctic ice-ocean layer. The model includes the nonlinear aspect of the ice-water phase transition, a nonlinear diffusive energy transport within a heterogeneous ice-ocean lattice, and spatiotemporal atmospheric and oceanic forcing at the surfaces. First results for a horizontally homogeneous ice-ocean layer show bistability and related hysteresis between perennial ice and perennial open water for varying atmospheric heat influx. Seasonal ice cover exists as a transient phenomenon. We also find that ocean heat fluxes are more efficient than atmospheric heat fluxes to melt Arctic sea ice.
Yao, Bing; Yang, Hui
2016-12-01
This paper presents a novel physics-driven spatiotemporal regularization (STRE) method for high-dimensional predictive modeling in complex healthcare systems. This model not only captures the physics-based interrelationship between time-varying explanatory and response variables that are distributed in the space, but also addresses the spatial and temporal regularizations to improve the prediction performance. The STRE model is implemented to predict the time-varying distribution of electric potentials on the heart surface based on the electrocardiogram (ECG) data from the distributed sensor network placed on the body surface. The model performance is evaluated and validated in both a simulated two-sphere geometry and a realistic torso-heart geometry. Experimental results show that the STRE model significantly outperforms other regularization models that are widely used in current practice such as Tikhonov zero-order, Tikhonov first-order and L1 first-order regularization methods.
A PARALLEL NUMERICAL MODEL OF SOLVING N-S EQUATIONS BY USING SEQUENTIAL REGULARIZATION METHOD
无
2003-01-01
A parallel numerical model was established for solving the Navier-Stokes equations by using Sequential Regularization Method (SRM). The computational domain is decomposed into P sub-domains in which the difference formulae were obtained from the governing equations. The data were exchannged at the virtual boundary of sub-domains in parallel computation. The close-channel cavity flow was solved by the implicit method. The driven square cavity flow was solved by the explicit method. The results were compared well those given by Ghia.
Regularities in hadron systematics, Regge trajectories and a string quark model
Chekanov, S.V. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Levchenko, B.B. [Moscow State Univ. (Russian Federation). Skobeltsyn Inst. of Nuclear Physics
2006-08-15
An empirical principle for the construction of a linear relationship between the total angular momentum and squared-mass of baryons is proposed. In order to examine linearity of the trajectories, a rigorous least-squares regression analysis was performed. Unlike the standard Regge-Chew-Frautschi approach, the constructed trajectories do not have non-linear behaviour. A similar regularity may exist for lowest-mass mesons. The linear baryonic trajectories are well described by a semi-classical picture based on a spinning relativistic string with tension. The obtained numerical solution of this model was used to extract the (di)quark masses. (orig.)
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.
Mohamad Javad Kamali
2015-01-01
Full Text Available Thermodynamic modeling of surface tension of different electrolyte systems in presence of gas phase is studied. Using the solid-liquid equilibrium, Langmuir gas-solid adsorption, and ENRTL activity coefficient model, the surface tension of electrolyte solutions is calculated. The new model has two adjustable parameters which could be determined by fitting the experimental surface tension of binary aqueous electrolyte solution in single temperature. Then the values of surface tension for other temperatures in binary and ternary system of aqueous electrolyte solution are predicted. The average absolute deviations for calculation of surface tension of binary and mixed electrolyte systems by new model are 1.98 and 1.70%, respectively.
Mueller-Stoffels, M.; Wackerbauer, R.
2010-12-01
The Arctic ocean and sea ice form a feedback system which plays an important role in the global climate. Variations of the global ice and snow distribution have a significant effect on the planetary albedo which governs the absorption of shortwave radiation. The complexity of highly parametrized GCMs makes it very difficult to assess single feedback processes in the climate system without the concurrent use of simple models where the physics are understood [1][2][3]. We introduce a complex systems model to investigate thermodynamic feedback processes in an Arctic ice-ocean layer. The ice-ocean layer is represented as a regular network of coupled cells. The state of each cell is determined by its energy content, which also defines the phase of the cell. The energy transport between cells is described with nonlinear and heterogeneous diffusion constants. And the time-evolution of the ice-ocean is driven by shortwave, longwave and lateral oceanic and atmospheric thermal forcing. This model is designed to study the stability of an ice cover under various heat intake scenarios. The network structure of the model allows to easily introduce albedo heterogeneities due to aging ice, wind blown snow cover, and ice movement to explore the time-evolution and pattern formation (melt ponds) processes in the Arctic sea ice. The solely thermodynamic model exhibits two stable states; one in the perennially ice covered domain and one in the perennially open water domain. Their existence is due to the temperature dependence of the longwave radiative budget. Transition between these states can be forced via lateral heat fluxes. During the transition from the ice covered to the open water stable state the ice albedo feedback effects are manifested as an increased warming rate of the ice cover together with enhanced seasonal energy oscillations. In the current model realization seasonal ice cover is present as a transient state only. Furthermore, the model exhibits hysteresis between
W. Holmes Finch
2016-05-01
Full Text Available Researchers and data analysts are sometimes faced with the problem of very small samples, where the number of variables approaches or exceeds the overall sample size; i.e. high dimensional data. In such cases, standard statistical models such as regression or analysis of variance cannot be used, either because the resulting parameter estimates exhibit very high variance and can therefore not be trusted, or because the statistical algorithm cannot converge on parameter estimates at all. There exist an alternative set of model estimation procedures, known collectively as regularization methods, which can be used in such circumstances, and which have been shown through simulation research to yield accurate parameter estimates. The purpose of this paper is to describe, for those unfamiliar with them, the most popular of these regularization methods, the lasso, and to demonstrate its use on an actual high dimensional dataset involving adults with autism, using the R software language. Results of analyses involving relating measures of executive functioning with a full scale intelligence test score are presented, and implications of using these models are discussed.
Chapman, Jeffryes W.; Lavelle, Thomas M.; May, Ryan D.; Litt, Jonathan S.; Guo, Ten-Huei (OA)
2014-01-01
A simulation toolbox has been developed for the creation of both steady-state and dynamic thermodynamic software models. This presentation describes the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS), which combines generic thermodynamic and controls modeling libraries with a numerical iterative solver to create a framework for the development of thermodynamic system simulations, such as gas turbine engines. The objective of this presentation is to present an overview of T-MATS, the theory used in the creation of the module sets, and a possible propulsion simulation architecture.
He I lines in B stars - Comparison of non-local thermodynamic equilibrium models with observations
Heasley, J. N.; Timothy, J. G.; Wolff, S. C.
1982-01-01
Profiles of He gamma-gamma 4026, 4387, 4471, 4713, 5876, and 6678 have been obtained in 17 stars of spectral type B0-B5. Parameters of the nonlocal thermodynamic equilibrium models appropriate to each star are determined from the Stromgren index and fits to H-alpha line profiles. These parameters yield generally good fits to the observed He I line profiles, with the best fits being found for the blue He I lines where departures from local thermodynamic equilibrium are relatively small. For the two red lines it is found that, in the early B stars and in stars with log g less than 3.5, both lines are systematically stronger than predicted by the nonlocal thermodynamic equilibrium models.
Thermodynamic modeling of the Na-X (X = Si, Ag, Cu, Cr systems
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.
陈建彬; 吕小强
2011-01-01
Aiming at the fact that the energy and mass exchange phenomena exist between barrel and gas-operated device of the automatic weapon, for describing its interior ballistics and dynamic characteristics of the gas-operated device accurately, a new variable-mass thermodynamics model is built. It is used to calculate the automatic mechanism velocity of a certain automatic weapon, the calculation results coincide with the experimental results better, and thus the model is validated. The influences of structure parameters on gas-operated device＇ s dynamic characteristics are discussed. It shows that the model is valuable for design and accurate performance prediction of gas-operated automatic weapon.
Thermodynamic modeling and kinetics simulation of precipitate phases in AISI 316 stainless steels
Yang, Y., E-mail: yangying@ornl.gov [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Busby, J.T. [Fusion and Materials for Nuclear Systems Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)
2014-05-01
This work aims at utilizing modern computational microstructural modeling tools to accelerate the understanding of phase stability in austenitic steels under extended thermal aging. Using the CALPHAD approach, a thermodynamic database OCTANT (ORNL Computational Thermodynamics for Applied Nuclear Technology), including elements of Fe, C, Cr, Ni, Mn, Mo, Si, and Ti, has been developed with a focus on reliable thermodynamic modeling of precipitate phases in AISI 316 austenitic stainless steels. The thermodynamic database was validated by comparing the calculated results with experimental data from commercial 316 austenitic steels. The developed computational thermodynamics was then coupled with precipitation kinetics simulation to understand the temporal evolution of precipitates in austenitic steels under long-term thermal aging (up to 600,000 h) at a temperature regime from 300 to 900 °C. This study discusses the effect of dislocation density and difusion coefficients on the precipitation kinetics at low temperatures, which shed a light on investigating the phase stability and transformation in austenitic steels used in light water reactors.
Thimble regularization at work besides toy models: from Random Matrix Theory to Gauge Theories
Eruzzi, G
2015-01-01
Thimble regularization as a solution to the sign problem has been successfully put at work for a few toy models. Given the non trivial nature of the method (also from the algorithmic point of view) it is compelling to provide evidence that it works for realistic models. A Chiral Random Matrix theory has been studied in detail. The known analytical solution shows that the model is non-trivial as for the sign problem (in particular, phase quenched results can be very far away from the exact solution). This study gave us the chance to address a couple of key issues: how many thimbles contribute to the solution of a realistic problem? Can one devise algorithms which are robust as for staying on the correct manifold? The obvious step forward consists of applications to gauge theories.
HIGH TEMPERATURE HIGH PRESSURE THERMODYNAMIC MEASUREMENTS FOR COAL MODEL COMPOUNDS
Vinayak N. Kabadi
2000-05-01
The flow VLE apparatus designed and built for a previous project was upgraded and recalibrated for data measurements for this project. The modifications include better and more accurate sampling technique, addition of a digital recorder to monitor temperature and pressure inside the VLE cell, and a new technique for remote sensing of the liquid level in the cell. VLE data measurements for three binary systems, tetralin-quinoline, benzene--ethylbenzene and ethylbenzene--quinoline, have been completed. The temperature ranges of data measurements were 325 C to 370 C for the first system, 180 C to 300 C for the second system, and 225 C to 380 C for the third system. The smoothed data were found to be fairly well behaved when subjected to thermodynamic consistency tests. SETARAM C-80 calorimeter was used for incremental enthalpy and heat capacity measurements for benzene--ethylbenzene binary liquid mixtures. Data were measured from 30 C to 285 C for liquid mixtures covering the entire composition range. An apparatus has been designed for simultaneous measurement of excess volume and incremental enthalpy of liquid mixtures at temperatures from 30 C to 300 C. The apparatus has been tested and is ready for data measurements. A flow apparatus for measurement of heat of mixing of liquid mixtures at high temperatures has also been designed, and is currently being tested and calibrated.
Statistical thermodynamics of clustered populations.
Matsoukas, Themis
2014-08-01
We present a thermodynamic theory for a generic population of M individuals distributed into N groups (clusters). We construct the ensemble of all distributions with fixed M and N, introduce a selection functional that embodies the physics that governs the population, and obtain the distribution that emerges in the scaling limit as the most probable among all distributions consistent with the given physics. We develop the thermodynamics of the ensemble and establish a rigorous mapping to regular thermodynamics. We treat the emergence of a so-called giant component as a formal phase transition and show that the criteria for its emergence are entirely analogous to the equilibrium conditions in molecular systems. We demonstrate the theory by an analytic model and confirm the predictions by Monte Carlo simulation.
Wang, W B; Cao, Z M; Hu, R F
2013-01-01
A model based on a thermodynamic approach is proposed for predicting the dynamics of communicable epidemics in a city, when the epidemic is governed by controlling efforts of multiple scales so that an entropy is associated with the system. All the epidemic details are factored into a single parameter that is determined by maximizing the rate of entropy production. Despite the simplicity of the final model, it predicts the number of hospitalized cases with a reasonable accuracy, using the data of SARS of the year 2003, once the inflexion point characterizing the effect of multiple controlling efforts is known. This model is supposed to be of potential usefulness since epidemics such as avian influenza like H7H9 in China this year have the risk to become communicable among human beings.
Activity Calculation in Complex Metallurgical Molten Slag Systems Based on Regular Solution Model
2012-01-01
The activity of FetO is very important in ironmaking and steelmaking process. In order to predict the activ- ity of Fe, O and optimize the operation conditions in ironmaking and steelmaking process, by application of regular so lution model in molten slag systems, FeO-Fe2 O3-SIO2 ternary system, FeO-Fe2 O3-SiO2-CaO and FeO-Fe2 O3-SiO2-NiO quaternary systems have been studied by the chemical equilibrium between H2/H20 gas mixture and liquid slag con tained in solid iron. The values of interaction energy between cations concerning steelmaking slags have been deter- mined by application of ferric-ferrous iron equilibrium and iron-ferric iron equilibrium. And then the activity of Fe, O can be calculated. The results show that the relative error is 3.9% in FeO-Fe203-SiO2 system and 18% in FeO- Fe203-SiO2 CaO system. The prediction of activities of FetO in the systems are in good agreement with the measure- ments and the regular solution model is valid for predicting the activity of FetO in complex molten slags systems. The activity of Fe, O in FeO-Fe20a-NiO system have not been tested presently, and the calculated result can not be assessed.
Critical behavior of the XY-rotor model on regular and small-world networks.
De Nigris, Sarah; Leoncini, Xavier
2013-07-01
We study the XY rotors model on small networks whose number of links scales with the system size N(links)~N(γ), where 1≤γ≤2. We first focus on regular one-dimensional rings in the microcanonical ensemble. For γ1.5, the system equilibrium properties are found to be identical to the mean field, which displays a second-order phase transition at a critical energy density ε=E/N,ε(c)=0.75. Moreover, for γ(c)~/=1.5 we find that a nontrivial state emerges, characterized by an infinite susceptibility. We then consider small-world networks, using the Watts-Strogatz mechanism on the regular networks parametrized by γ. We first analyze the topology and find that the small-world regime appears for rewiring probabilities which scale as p(SW)[proportionality]1/N(γ). Then considering the XY-rotors model on these networks, we find that a second-order phase transition occurs at a critical energy ε(c) which logarithmically depends on the topological parameters p and γ. We also define a critical probability p(MF), corresponding to the probability beyond which the mean field is quantitatively recovered, and we analyze its dependence on γ.
Sidiropoulou, Kyriaki; Poirazi, Panayiota
2012-01-01
Proper functioning of working memory involves the expression of stimulus-selective persistent activity in pyramidal neurons of the prefrontal cortex (PFC), which refers to neural activity that persists for seconds beyond the end of the stimulus. The mechanisms which PFC pyramidal neurons use to discriminate between preferred vs. neutral inputs at the cellular level are largely unknown. Moreover, the presence of pyramidal cell subtypes with different firing patterns, such as regular spiking and intrinsic bursting, raises the question as to what their distinct role might be in persistent firing in the PFC. Here, we use a compartmental modeling approach to search for discriminatory features in the properties of incoming stimuli to a PFC pyramidal neuron and/or its response that signal which of these stimuli will result in persistent activity emergence. Furthermore, we use our modeling approach to study cell-type specific differences in persistent activity properties, via implementing a regular spiking (RS) and an intrinsic bursting (IB) model neuron. We identify synaptic location within the basal dendrites as a feature of stimulus selectivity. Specifically, persistent activity-inducing stimuli consist of activated synapses that are located more distally from the soma compared to non-inducing stimuli, in both model cells. In addition, the action potential (AP) latency and the first few inter-spike-intervals of the neuronal response can be used to reliably detect inducing vs. non-inducing inputs, suggesting a potential mechanism by which downstream neurons can rapidly decode the upcoming emergence of persistent activity. While the two model neurons did not differ in the coding features of persistent activity emergence, the properties of persistent activity, such as the firing pattern and the duration of temporally-restricted persistent activity were distinct. Collectively, our results pinpoint to specific features of the neuronal response to a given stimulus that code
Kyriaki Sidiropoulou
Full Text Available Proper functioning of working memory involves the expression of stimulus-selective persistent activity in pyramidal neurons of the prefrontal cortex (PFC, which refers to neural activity that persists for seconds beyond the end of the stimulus. The mechanisms which PFC pyramidal neurons use to discriminate between preferred vs. neutral inputs at the cellular level are largely unknown. Moreover, the presence of pyramidal cell subtypes with different firing patterns, such as regular spiking and intrinsic bursting, raises the question as to what their distinct role might be in persistent firing in the PFC. Here, we use a compartmental modeling approach to search for discriminatory features in the properties of incoming stimuli to a PFC pyramidal neuron and/or its response that signal which of these stimuli will result in persistent activity emergence. Furthermore, we use our modeling approach to study cell-type specific differences in persistent activity properties, via implementing a regular spiking (RS and an intrinsic bursting (IB model neuron. We identify synaptic location within the basal dendrites as a feature of stimulus selectivity. Specifically, persistent activity-inducing stimuli consist of activated synapses that are located more distally from the soma compared to non-inducing stimuli, in both model cells. In addition, the action potential (AP latency and the first few inter-spike-intervals of the neuronal response can be used to reliably detect inducing vs. non-inducing inputs, suggesting a potential mechanism by which downstream neurons can rapidly decode the upcoming emergence of persistent activity. While the two model neurons did not differ in the coding features of persistent activity emergence, the properties of persistent activity, such as the firing pattern and the duration of temporally-restricted persistent activity were distinct. Collectively, our results pinpoint to specific features of the neuronal response to a given
Houborg, R.; McCabe, M. F.; Gitelson, A. A.
2013-12-01
Leaf area index (LAI) and leaf chlorophyll (Chl) represent key biophysical and biochemical controls on water, energy and carbon exchange processes in the terrestrial biosphere. In combination LAI and Chl provide critical information on vegetation density and phenology, the vitality of vegetation and photosynthetic functioning, and joint satellite-based retrievals can be used to inform land surface models and reduce uncertainties of model predicted ecosystem fluxes in space and time. Simultaneous retrieval of LAI and Chl from space observations is however extremely challenging as the interference of atmospheric effects, canopy characteristics and background reflectance may confound the detection of relatively subtle differences in canopy reflectance resulting from changes in Chl. Regularization strategies are therefore required to increase robustness and accuracy of retrieved properties and more reliably separate soil, leaf and canopy variables. Here we describe recent refinements to the REGularized canopy reFLECtance model (REGFLEC) retrieval system, which includes enhanced regularization techniques for exploiting ancillary LAI and temporal information derived from multiple satellite scenes over a given growing season. REGFLEC is applied to Landsat time-series data and retrieval results evaluated against in-situ LAI and Chl collected over maize and soybean sites in central Nebraska over a 5-year period (2001-2005). While REGFLEC may provide useful information on the density and vitality of vegetation, the results reflect the challenges associated with accurately extracting the relatively small leaf-level chlorophyll signal from the total satellite signal when using a few standard broad bands available operationally (i.e. blue, green, red and near-infrared) as input to a homogeneous canopy reflectance model. A noteworthy and novel aspect of the REGFLEC approach is the fact that no site-specific data were used to calibrate the model that may be run in a completely
Study on swelling model and thermodynamic structure of native konjac glucomannan
Long LI; Hui RUAN; Liu-liu MA; Wei WANG; Ping ZHOU; Guo-qing HE
2009-01-01
We investigated the higher structure of konjac glucomannan (KGM) in the amorphous state and solution using a laser particle size analyzer and a water activity meter. The results show that the thermodynamic structures of native KGM were pri-marily composed of the lamella structure units, which involve both granular crystalline and amorphous regions, and that the connection zones of such units contained both loose and tight aggregation regions. The value of surface tension (σ) of native KGM,resting with the density of its hydroxyl groups' self-association, Was an important parameter to analyze the higher structures of native KGM in the thermodynamic swelling model of native KGM.
Thermodynamic Modeling of Zinc Speciation in Electric Arc Furnace Dust
Pickles, Chris A.
2011-04-01
The remelting of automobile scrap, containing galvanized steel, in an electric arc furnace (EAF) results in the generation of a dust, which contains considerable amounts of zinc and other metals. Typically, the amount of zinc is of significant commercial value, but the recovery of this metal can be hindered by the varied speciation of zinc. The majority of the zinc exists as zincite (ZnO) and zinc ferrite (ZnFe2O4) or ferritic spinels ((Zn x Mn y Fe1-x-y )Fe2O4), but other zinccontaining species such as zinc chloride, zinc hydroxide chlorides, hydrated zinc sulphates and zinc silicates have also been identified. There is a scarcity of research literature on the thermodynamic aspects of the formation of these zinc-containing species, in particular, the minor zinc-containing species. Therefore, in this study, the equilibrium module of HSC Chemistry® 6.1 was utilized to calculate the types and the amounts of the zinc-containing species. The variables studied were: the gas composition, the temperature and the dust composition. At high temperatures, zincite forms via the reaction of zinc vapour with oxygen gas and the zinc-manganese ferrites form as a result of the reaction of iron-manganese particles with zinc vapour and oxygen. At intermediate temperatures, zinc sulphates are produced through the reaction of zinc oxide and sulphur dioxide gas. As room temperature is approached, zinc chlorides and fluorides form by the reaction of zinc oxide with hydrogen chloride and hydrogen fluoride gases, respectively. Zinc silicate likely forms via the high temperature reaction of zinc vapour and oxygen with silica. In the presence of excess water and as room temperature is approached, the zinc sulphates, chlorides and fluorides can become hydrated.
LIV Dimensional Regularization and Quantum Gravity effects in the Standard Model
Alfaro, J
2005-01-01
Recently, we have remarked that the main effect of Quantum Gravity(QG) will be to modify the measure of integration of loop integrals in a renormalizable Quantum Field Theory. In the Standard Model this approach leads to definite predictions, depending on only one arbitrary parameter. In particular, we found that the maximal attainable velocity for particles is not the speed of light, but depends on the specific couplings of the particles within the Standard Model. Also birrefringence occurs for charged leptons, but not for gauge bosons. Our predictions could be tested in the next generation of neutrino detectors such as NUBE. In this paper, we elaborate more on this proposal. In particular, we extend the dimensional regularization prescription to include Lorentz invariance violations(LIV) of the measure, preserving gauge invariance. Then we comment on the consistency of our proposal.
Consistency in Regularizations of the Gauged NJL Model at One Loop Level
Battistel, O A
1999-01-01
In this work we revisit questions recently raised in the literature associated to relevant but divergent amplitudes in the gauged NJL model. The questions raised involve ambiguities and symmetry violations which concern the model's predictive power at one loop level. Our study shows by means of an alternative prescription to handle divergent amplitudes, that it is possible to obtain unambiguous and symmetry preserving amplitudes. The procedure adopted makes use solely of {\\it general} properties of an eventual regulator, thus avoiding an explicit form. We find, after a thorough analysis of the problem that there are well established conditions to be fulfiled by any consistent regularization prescription in order to avoid the problems of concern at one loop level.
Bayesian Regularization in a Neural Network Model to Estimate Lines of Code Using Function Points
K. K. Aggarwal
2005-01-01
Full Text Available It is a well known fact that at the beginning of any project, the software industry needs to know, how much will it cost to develop and what would be the time required ? . This paper examines the potential of using a neural network model for estimating the lines of code, once the functional requirements are known. Using the International Software Benchmarking Standards Group (ISBSG Repository Data (release 9 for the experiment, this paper examines the performance of back propagation feed forward neural network to estimate the Source Lines of Code. Multiple training algorithms are used in the experiments. Results demonstrate that the neural network models trained using Bayesian Regularization provide the best results and are suitable for this purpose.
Inverse magnetic catalysis and regularization in the quark-meson model
Andersen, Jens O; Tranberg, Anders
2014-01-01
Motivated by recent work on inverse magnetic catalysis at finite temperature, we study the quark-meson model using both dimensional regularization and a sharp cutoff. We calculate the critical temperature for the chiral transition as a function of the Yukawa coupling in the mean-field approximation varying the renormalization scale and the value of the ultraviolet cutoff. We show that the results depend sensitively on how one treats the fermionic vacuum fluctuations in the model and in particular on the regulator used. Finally, we explore a $B$-dependent transition temperature for the Polyakov loop potential $T_0(B)$ using the functional renormalization group. These results show that even arbitrary freedom in the function $T_0(B)$ does not allow for a decreasing chiral transition temperature as a function of $B$. This is in agreement with previous mean-field calculations.
Stability and Thermodynamic Restrictions for a Dual-Phase-Lag Thermal Model
Fabrizio, Mauro; Lazzari, Barbara; Tibullo, Vincenzo
2017-06-01
In this paper, the seeming inconsistency highlighted by Fabrizio and Lazzari (Stability and second law of thermodynamics in dual-phase-lag heat conduction, Int. J. Heat Mass Transfer 74 (2014), 484-489) and Quintanilla and Racke (A note on stability of dual-phase-lag heat conduction, Int. J. Heat Mass Transfer 49 (2007), 1209-1213) for a thermoelastic material, between the thermodynamic restrictions and the stability conditions is studied. Actually, we show as these results are due to the use of different formulations of the thermodynamic principles, which are not always equivalent. So that, we prove by the model considered in the paper that these two formulations do not lead to the same restrictions on the constitutive equations. This analysis allowed us to restore the compatibility by an appropriate and wide representation of the Second Law.
A Thermodynamic Model for Square-well Chain Fluid: Theory and Monte Carlo Simulation
无
2001-01-01
A thermodynamic model for the freely jointed square-well chain fluids was developed based on the thermodynamic perturbation theory of Barker-Henderson, Zhang and Wertheim. In this derivation Zhang's expressions for square-well monomers improved from Barker-Henderson compressibility approximation were adopted as the reference fluid, and Wertheim＇s polymerization method was used to obtain the free energy term due to the bond connectivity. An analytic expression for the Helmholtz free energy of the square-well chain fluids was obtained. The expression without adjustable parameters leads to the thermodynamic consistent predictions of the compressibility factors, residual internal energy and constant-volume heat capacity for dimer,4-mer, 8-mer and 16-mer square-well fluids. The results are in good agreement with the Monte Carlo simulation. To obtain the MC data of residual internal energy and the constant-volume heat capacity needed, NVT MC simulations were performed for these square-well chain fluids.
Thermodynamic and mechanical properties of curved interfaces : A discussion of models
Oversteegen, S.M.
2000-01-01
Although relatively much is known about the physics of curved interfaces, several models for these kind of systems seem conflicting or internally inconsistent. It is the aim of this thesis to derive a rigorous framework of thermodynamic and mechanical expressions and study their relation to previous
Huang, M.; Rivera-Diaz-del-Castillo, P.E.J.; Bouaziz, O.; Van der Zwaag, S.
2009-01-01
Based on the theory of irreversible thermodynamics, the present work proposes a dislocation-based model to describe the plastic deformation of FCC metals over wide ranges of strain rates. The stress-strain behaviour and the evolution of the average dislocation density are derived. It is found that t
Particle Model for Work, Heat, and the Energy of a Thermodynamic System
DeVoe, Howard
2007-01-01
A model of a thermodynamic system is described in which particles (representing atoms) interact with one another, the surroundings, and the earth's gravitational field according to the principles of classical mechanics. The system's energy "E" and internal energy "U" are defined. The importance is emphasized of the dependence of energy and work on…
The simplified Hubbard model in one and two dimensions. Thermodynamic and dynamic properties
Vries, Pedro de; Michielsen, Kristel; Raedt, Hans De
1993-01-01
Thermodynamic and dynamic properties of the one and two-dimensional simplified Hubbard model are studied. At zero temperature and half filling, no metal-insulator transition occurs for nonzero coupling U and the system is an antiferromagnetic insulator. The behavior of the gap in the single-particle
THE SIMPLIFIED HUBBARD-MODEL IN ONE AND 2 DIMENSIONS - THERMODYNAMIC AND DYNAMIC PROPERTIES
DEVRIES, P; MICHIELSEN, K; DERAEDT, H
1993-01-01
Thermodynamic and dynamic properties of the one and two-dimensional simplified Hubbard model are studied. At zero temperature and half filling, no metal-insulator transition occurs for nonzero coupling U and the system is an antiferromagnetic insulator. The behavior of the gap in the single-particle
Thermodynamic and Process Modelling of Gas Hydrate Systems in CO2 Capture Processes
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 gas...
Modeling thermodynamics of Fe-N phases; characterisation of e-Fe2N1-z
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...
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.
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
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.
Constructing regular ultrafilters from a model-theoretic point of view
Malliaris, M
2012-01-01
This paper contributes to the set-theoretic side of understanding Keisler's order. We consider properties of ultrafilters which affect saturation of unstable theories: the lower cofinality $\\lcf(\\aleph_0, \\de)$ of $\\aleph_0$ modulo $\\de$, saturation of the minimum unstable theory (the random graph), flexibility, goodness, goodness for equality, and realization of symmetric cuts. We work in ZFC except when noted, as several constructions appeal to complete ultrafilters thus assume a measurable cardinal. The main results are as follows. First, we investigate the strength of flexibility, detected by non-low theories. Assuming $\\kappa > \\aleph_0$ is measurable, we construct a regular ultrafilter on $\\lambda \\geq 2^\\kappa$ which is flexible (thus: ok) but not good, and which moreover has large $\\lcf(\\aleph_0)$ but does not even saturate models of the random graph. We prove that there is a loss of saturation in regular ultrapowers of unstable theories, and give a new proof that there is a loss of saturation in ultr...
B. Moeini
2011-10-01
Full Text Available Introduction & Objective: One of the important problems in modern society is people's sedentary life style. The aim of this study was to determine factors associated with regular physical activity among college students based on BASNEF model.Materials & Methods: This study was a cross-sectional study carried out on 400 students in Hamadan University of Medical Sciences. Based on the assignment among different schools, classified sampling method was chosen for data gathering using a questionnaire in three parts including: demographic information, constructs of BASNEF model, and standard international physical activity questionnaire (IPAQ. Data were analyzed by SPSS-13, and using appropriate statistical tests (Chi-square, T-test and regression. Results: Based on the results, 271 students(67.8 % had low, 124 (31% moderate ,and 5 (1.2% vigorous physical activity. There was a significant relationship (c2=6.739, df= 1, P= 0.034 between their residence and physical activity and students living in dormitory were reported to have higher level of physical activity. Behavioral intention and enabling factors from the constructs of BASNEF model were the best predictors for having physical activity in students (OR=1.215, P = 0.000 and (OR=1.119, P= 0.000 respectively.Conclusion: With regard to the fact that majority of the students did not engage in enough physical activity and enabling factors were the most effective predictors for having regular physical activity in them, it seems that providing sports facilities can promote physical activity among the students.(Sci J Hamadan Univ Med Sci 2011;18(3:70-76
Fontenete, Sílvia; Guimarães, Nuno; Wengel, Jesper; Azevedo, Nuno Filipe
2016-01-01
The thermodynamics and kinetics of DNA hybridization, i.e. the process of self-assembly of one, two or more complementary nucleic acid strands, has been studied for many years. The appearance of the nearest-neighbor model led to several theoretical and experimental papers on DNA thermodynamics that provide reasonably accurate thermodynamic information on nucleic acid duplexes and allow estimation of the melting temperature. Because there are no thermodynamic models specifically developed to predict the hybridization temperature of a probe used in a fluorescence in situ hybridization (FISH) procedure, the melting temperature is used as a reference, together with corrections for certain compounds that are used during FISH. However, the quantitative relation between melting and experimental FISH temperatures is poorly described. In this review, various models used to predict the melting temperature for rRNA targets, for DNA oligonucleotides and for nucleic acid mimics (chemically modified oligonucleotides), will be addressed in detail, together with a critical assessment of how this information should be used in FISH.
Thermodynamic Model for Updraft Gasifier with External Recirculation of Pyrolysis Gas
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.
TRANSPOSABLE REGULARIZED COVARIANCE MODELS WITH AN APPLICATION TO MISSING DATA IMPUTATION.
Allen, Genevera I; Tibshirani, Robert
2010-06-01
Missing data estimation is an important challenge with high-dimensional data arranged in the form of a matrix. Typically this data matrix is transposable, meaning that either the rows, columns or both can be treated as features. To model transposable data, we present a modification of the matrix-variate normal, the mean-restricted matrix-variate normal, in which the rows and columns each have a separate mean vector and covariance matrix. By placing additive penalties on the inverse covariance matrices of the rows and columns, these so called transposable regularized covariance models allow for maximum likelihood estimation of the mean and non-singular covariance matrices. Using these models, we formulate EM-type algorithms for missing data imputation in both the multivariate and transposable frameworks. We present theoretical results exploiting the structure of our transposable models that allow these models and imputation methods to be applied to high-dimensional data. Simulations and results on microarray data and the Netflix data show that these imputation techniques often outperform existing methods and offer a greater degree of flexibility.
Mesoscopic Effects in an Agent-Based Bargaining Model in Regular Lattices
Poza, David J.; Santos, José I.; Galán, José M.; López-Paredes, Adolfo
2011-01-01
The effect of spatial structure has been proved very relevant in repeated games. In this work we propose an agent based model where a fixed finite population of tagged agents play iteratively the Nash demand game in a regular lattice. The model extends the multiagent bargaining model by Axtell, Epstein and Young [1] modifying the assumption of global interaction. Each agent is endowed with a memory and plays the best reply against the opponent's most frequent demand. We focus our analysis on the transient dynamics of the system, studying by computer simulation the set of states in which the system spends a considerable fraction of the time. The results show that all the possible persistent regimes in the global interaction model can also be observed in this spatial version. We also find that the mesoscopic properties of the interaction networks that the spatial distribution induces in the model have a significant impact on the diffusion of strategies, and can lead to new persistent regimes different from those found in previous research. In particular, community structure in the intratype interaction networks may cause that communities reach different persistent regimes as a consequence of the hindering diffusion effect of fluctuating agents at their borders. PMID:21408019
Particle-laden viscous channel flows - model regularization and parameter study
O'Naraigh, Lennon
2016-01-01
We characterize the flow of a viscous suspension in an inclined channel where the flow is maintained in a steady state under the competing influences of gravity and an applied pressure drop. The basic model relies on a diffusive-flux formalism. Such models are common in the literature, yet many of them possess an unphysical singularity at the channel centreline where the shear rate vanishes. We therefore present a regularization of the basic diffusive-flux model that removes this singularity. This introduces an explicit (physical) dependence on the particle size into the model equations. This approach enables us to carry out a detailed parameter study showing in particular the opposing effects of the pressure drop and gravity. Conditions for counter-current flow and complete flow reversal are obtained from numerical solutions of the model equations. These are supplemented by an analytic lower bound on the ratio of the gravitational force to the applied pressure drop necessary to bring about complete flow reve...
Isotonic Modeling with Non-Differentiable Loss Functions with Application to Lasso Regularization.
Painsky, Amichai; Rosset, Saharon
2016-02-01
In this paper we present an algorithmic approach for fitting isotonic models under convex, yet non-differentiable, loss functions. It is a generalization of the greedy non-regret approach proposed by Luss and Rosset (2014) for differentiable loss functions, taking into account the sub-gradiental extensions required. We prove that our suggested algorithm solves the isotonic modeling problem while maintaining favorable computational and statistical properties. As our suggested algorithm may be used for any non-differentiable loss function, we focus our interest on isotonic modeling for either regression or two-class classification with appropriate log-likelihood loss and lasso penalty on the fitted values. This combination allows us to maintain the non-parametric nature of isotonic modeling, while controlling model complexity through regularization. We demonstrate the efficiency and usefulness of this approach on both synthetic and real world data. An implementation of our suggested solution is publicly available from the first author's website (https://sites.google.com/site/amichaipainsky/software).
Intramolecular triple helix as a model for regular polyribonucleotide (CAA)(n).
Efimov, Alexander V; Spirin, Alexander S
2009-10-09
The regular (CAA)(n) polyribonucleotide, as well as the omega leader sequence containing (CAA)-rich core, have recently been shown to form cooperatively melted and compact structures. In this report, we propose a structural model for the (CAA)(n) sequence in which the polyribonucleotide chain is folded upon itself, so that it forms an intramolecular triple helix. The triple helix is stabilized by hydrogen bonding between bases thus forming coplanar triads, and by stacking interactions between the base triads. A distinctive feature of the proposed triple helix is that it does not contain the canonical double-helix elements. The difference from the known triple helices is that Watson-Crick hydrogen bond pairings do not take place in the interactions between the bases within the base triads.
Concepts, Challenges and Successes in Modeling Thermodynamics of Metabolism
William R. Cannon
2014-11-01
Full Text Available 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, flux-based approaches have been the methods of choice because they do not require the use of the rate constants of the law of mass action. However, this convenience also limits the predictive power of flux-based approaches in that the law of mass action is not used directly, making it very 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.
Systematic assignment of thermodynamic constraints in metabolic network models
Kümmel, Anne; Panke, Sven; Heinemann, Matthias
2006-01-01
Background: The availability of genome sequences for many organisms enabled the reconstruction of several genome-scale metabolic network models. Currently, significant efforts are put into the automated reconstruction of such models. For this, several computational tools have been developed that par
Tóth, L Fejes; Ulam, S; Stark, M
1964-01-01
Regular Figures concerns the systematology and genetics of regular figures. The first part of the book deals with the classical theory of the regular figures. This topic includes description of plane ornaments, spherical arrangements, hyperbolic tessellations, polyhedral, and regular polytopes. The problem of geometry of the sphere and the two-dimensional hyperbolic space are considered. Classical theory is explained as describing all possible symmetrical groupings in different spaces of constant curvature. The second part deals with the genetics of the regular figures and the inequalities fo
Cheng, Hong-Bang; Kumar, Mathava; Lin, Jih-Gaw
2007-01-01
Nernst equation has been directly used to formulate the oxidation reduction potential (ORP) of reversible thermodynamic conditions but applied to irreversible conditions after several assumptions and/or modifications. However, the assumptions are sometimes inappropriate in the quantification of ORP in nonequilibrium system. We propose a linear nonequilibrium thermodynamic model, called microbial related reduction and oxidation reaction (MIRROR Model No. 1) for the interpretation of ORP in biological process. The ORP was related to the affinities of catabolism and anabolism. The energy expenditure of catabolism and anabolism was directly proportional to overpotential (η), straight coefficient of electrode (LEE), and degree of coupling between catabolism and ORP electrode, respectively. Finally, the limitations of MIRROR Model No. 1 were discussed for expanding the applicability of the model. PMID:17496027
Reščič, J.; Kalyuzhnyi, Y. V.; Cummings, P. T.
2016-10-01
The approach developed earlier to describe the dimerizing shielded attractive shell (SAS) primitive model of chemical association due to Cummings and Stell is generalized and extended to include a description of a polymerizing SAS model. Our extension is based on the combination of the resummed thermodynamic perturbation theory for central force (RTPT-CF) associating potential and self consistent scheme, which takes into account the changes in the system free volume due to association. Theoretical results for thermodynamical properties of the model at different bonding length, density and temperature are compared against newly generated computer simulation results. The theory gives very accurate predictions for the model with bonding length L * from the range 0 < L * < 0.6 at all values of the density and temperature studied, including the limit of infinitely large temperature.
Femur specific polyaffine model to regularize the log-domain demons registration
Seiler, Christof; Pennec, Xavier; Ritacco, Lucas; Reyes, Mauricio
2011-03-01
Osteoarticular allograft transplantation is a popular treatment method in wide surgical resections with large defects. For this reason hospitals are building bone data banks. Performing the optimal allograft selection on bone banks is crucial to the surgical outcome and patient recovery. However, current approaches are very time consuming hindering an efficient selection. We present an automatic method based on registration of femur bones to overcome this limitation. We introduce a new regularization term for the log-domain demons algorithm. This term replaces the standard Gaussian smoothing with a femur specific polyaffine model. The polyaffine femur model is constructed with two affine (femoral head and condyles) and one rigid (shaft) transformation. Our main contribution in this paper is to show that the demons algorithm can be improved in specific cases with an appropriate model. We are not trying to find the most optimal polyaffine model of the femur, but the simplest model with a minimal number of parameters. There is no need to optimize for different number of regions, boundaries and choice of weights, since this fine tuning will be done automatically by a final demons relaxation step with Gaussian smoothing. The newly developed synthesis approach provides a clear anatomically motivated modeling contribution through the specific three component transformation model, and clearly shows a performance improvement (in terms of anatomical meaningful correspondences) on 146 CT images of femurs compared to a standard multiresolution demons. In addition, this simple model improves the robustness of the demons while preserving its accuracy. The ground truth are manual measurements performed by medical experts.
Thermodynamic Modeling of Sulfide Capacity of Na2O-Containing Oxide Melts
Moosavi-Khoonsari, Elmira; Jung, In-Ho
2016-10-01
Thermodynamic modeling of the sulfide dissolution in the Na2O-FetO-CaO-MgO-MnO-Al2O3-SiO2 multicomponent slags was performed to investigate the desulfurization of hot metal using Na2O-containing fluxes. The dissolution behavior of sulfur in the melts was modeled using the modified quasi-chemical model in the quadruplet approximation. This model can take into account the short-range ordering and the reciprocal exchange reaction of cations and anions in oxy-sulfide slags. Experimental sulfide capacity data were well predicted from the model with only three model parameters.
Thermodynamically consistent mesoscopic fluid particle models for a van der Waals fluid
Serrano, Mar; Español, Pep
2000-01-01
The GENERIC structure allows for a unified treatment of different discrete models of hydrodynamics. We first propose a finite volume Lagrangian discretization of the continuum equations of hydrodynamics through the Voronoi tessellation. We then show that a slight modification of these discrete equations has the GENERIC structure. The GENERIC structure ensures thermodynamic consistency and allows for the introduction of correct thermal noise. In this way, we obtain a consistent discrete model ...
Thermodynamics of the BMN matrix model at strong coupling
Costa, Miguel S.; Greenspan, Lauren; Penedones, João; Santos, Jorge E.
2015-03-01
We construct the black hole geometry dual to the deconfined phase of the BMN matrix model at strong 't Hooft coupling. We approach this solution from the limit of large temperature where it is approximately that of the non-extremal D0-brane geometry with a spherical S 8 horizon. This geometry preserves the SO(9) symmetry of the matrix model trivial vacuum. As the temperature decreases the horizon becomes deformed and breaks the SO(9) to the SO(6) × SO(3) symmetry of the matrix model. When the black hole free energy crosses zero the system undergoes a phase transition to the confined phase described by a Lin-Maldacena geometry. We determine this critical temperature, whose computation is also within reach of Monte Carlo simulations of the matrix model.
Thermodynamics of the BMN matrix model at strong coupling
Costa, Miguel S; Penedones, Joao; Santos, Jorge
2014-01-01
We construct the black hole geometry dual to the deconfined phase of the BMN matrix model at strong 't Hooft coupling. We approach this solution from the limit of large temperature where it is approximately that of the non-extremal D0-brane geometry with a spherical $S^8$ horizon. This geometry preserves the $SO(9)$ symmetry of the matrix model trivial vacuum. As the temperature decreases the horizon becomes deformed and breaks the $SO(9)$ to the $SO(6)\\times SO(3)$ symmetry of the matrix model. When the black hole free energy crosses zero the system undergoes a phase transition to the confined phase described by a Lin-Maldacena geometry. We determine this critical temperature, whose computation is also within reach of Monte Carlo simulations of the matrix model.
Modeling the Thermosphere as a Driven-Dissipative Thermodynamic System
2013-03-01
Schoendorf, K. D., Siebert, K. D., et al. “Hill Model of Transpolar Potential Saturation: Comparison with MHD Simulation,” Journal of Geophysical...March and 1 December, 2009, where the risk of collision with debris has forced the crew of the International Space Station to take emergency actions to...Solomon, S. C. “A Model of Nitric Oxide in the Lower Thermosphere,” Journal of Geophysical Research, 107: 1205 (2002). Borovsky, J. E., and Denton, M
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.
Thermodynamic modeling of Cu–Ni–Y system coupled with key experiments
Mezbahul-Islam, Mohammad [Department of Mechanical Engineering, Concordia University, 1455 de Maisonneuve Blvd West, Montreal, Quebec, Montreal H3G 1M8 (Canada); Medraj, Mamoun, E-mail: mmedraj@encs.concordia.ca [Department of Mechanical Engineering, Concordia University, 1455 de Maisonneuve Blvd West, Montreal, Quebec, Montreal H3G 1M8 (Canada); Department of Mechanical and Materials Engineering, Masdar Institute of Science and Technology, Masdar City, Abu Dhabi (United Arab Emirates)
2015-03-01
A complete thermodynamic description of the Cu–Ni–Y ternary system has been obtained using the CALPHAD (CALculation of PHAse Diagram) approach. Ternary solubility of the third element in the binary compounds in the Cu–Ni–Y system is described using sublattice model within the compound energy formalism (CEF) to take into account the recently reported experimental solubility ranges. The modified quasi-chemical model (MQM) has been used to describe the liquid phase in order to account for the presence of short range ordering properly. To study the melting behavior of the Cu–Ni–Y alloys and to verify the consistency of the thermodynamic model with experimental results, 10 key samples were prepared and the phase transformation temperatures were measured using differential scanning calorimeter (DSC). The microstructural characterization and crystallographic analysis of the alloys were carried out using scanning electron microscopy (SEM) coupled with WDS analysis and X-ray diffraction (XRD). Several vertical sections, liquidus projection and isothermal section at 973 K have been calculated and found to be in good agreement with the current experimental data as well as with the literature. - Highlights: • Thermodynamic modeling of the Cu–Ni–Y system has been performed. • Ternary solubilities of the binary compounds have been reproduced. • Modified quasi-chemical model is used to model the liquid phase. • DSC experiments are performed on selected key alloys. • The calculations are consistent with the experimental results.
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 (important for multi-component systems). Our new high P-T liquid EOS accurately captures the energetics and physical properties of the partially molten system whilst retaining the largest number of familiar EOS parameters. We demonstrate the power of our integrated dynamic and EOS model by exploring two crystallisation scenarios for Earth that are dictated by the coincidence of the liquid
Thermodynamics and phase structure of the Polyakov-Quark-Meson model
Braun, Jens [Institut fuer Kernphysik (Theoriezentrum), Technische Universitaet Darmstadt (Germany); ExtreMe Matter Institute EMMI, GSI (Germany); Fraga, Eduardo S. [Instituto de Fisica, Universidade Federal do Rio de Janeiro (Brazil); Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt (Germany); Haas, Lisa M.; Pawlowski, Jan M. [Institut fuer Theoretische Physik, Universitaet Heidelberg (Germany); ExtreMe Matter Institute EMMI, GSI (Germany); Herbst, Tina K.; Stiele, Rainer [Institut fuer Theoretische Physik, Universitaet Heidelberg (Germany); Mintz, Bruno W.; Ramos, Rudnei O. [Departamento de Fisica Teorica, Universidade do Estado do Rio de Janeiro (Brazil); Mitter, Mario [Institut fuer Theoretische Physik, Universitaet Heidelberg (Germany); Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt (Germany); Schaefer, Bernd-Jochen [Institut fuer Theoretische Physik, Justus-Liebig-Universitaet Giessen (Germany); Institut fuer Physik, Karl-Franzens-Universitaet Graz (Austria); Schaffner-Bielich, Juergen [Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt (Germany)
2014-07-01
Polyakov-loop extended chiral effective models are important tools to describe the phase structure and thermodynamics of strongly interacting matter. We show that taking into account the backreaction of quarks onto the gauge sector is crucial in such models to achieve results for the order parameters and thermodynamics that are in line with lattice calculations. Achieving a good description of lattice data at zero density, we test the reliability of those models in systems containing other control parameters besides the temperature by confronting its results with lattice data at nonzero isospin. Furthermore, we investigate the phase structure of the three-dimensional T-μ{sub isospin}-μ{sub quark} phase diagram and calculate the surface tension of the first order phase transition at small temperatures and large quark densities.
Finite size effects on the phase diagram of the thermodynamical cluster model
Mallik, S; Chaudhuri, G
2016-01-01
The thermodynamical cluster model is known to present a first-order liquid-gas phase transition in the idealized case of an uncharged, infinitely extended medium. However, in most practical applications of this model, the system is finite and charged. In this paper we study how the phase diagram is modified by finite size and Coulomb effects. We show that the thermodynamic anomalies which are associated to the finite system counterpart of first order phase transitions, are correctly reproduced by this effective model. However, approximations in the calculation of the grandcanonical partition sum prevent obtaining the exact mapping between statistical ensembles which should be associated to finite systems. The ensemble inequivalence associated to the transition persists in the presence of Coulomb, but the phase diagram is deeply modified with respect to the simple liquid-gas phase transition characteristic of the neutral system.
A model for exergy analysis and thermodynamic bounds of Stirling refrigerators
Razani, A.; Dodson, C.; Roberts, T.
2010-04-01
A thermodynamic model based on exergy flow through a Stirling Refrigerator is developed. Important irreversibilities of the refrigerator due to external heat transfer with the reservoirs, heat leak, flow and heat transfer in regenerator are included in the model. Expansion and compression efficiencies are introduced in the model to account for the losses in these processes. The effect of a control phase shift between the mass flow rate and pressure across regenerator on the performance of the refrigerator is presented. Analytical solutions representing important quantities in the design of Stirling refrigerators such as the load curve, cooling power and efficiency in terms of basic system input parameters are developed. Thermodynamic bounds for the performance of Stirling refrigerators are obtained. Results indicating a compromise between cooling power and efficiency that are dependent on the constraint of the system are presented and discussed.
Ignition models and simulation of solid propellant of thermodynamic undersea vehicle
ZHANG Jin-jun; QIAN Zhi-bo; YANG Jie; YAN Ping
2007-01-01
The starting characteristics of thermodynamic undersea vehicle systems are determined by the geometry, size and combustion area of solid propellants, which directly effect liquid propellant pipeline design. It is necessary to establish accurate burning models for solid propellants. Based on combustion models using powder tings and two different solid ignition grains, namely star-shaped ignition grains and stuffed ignition grains, a mathematic model of the ignition process of the propulsion system was built.With the help of Matlah, a series of calculations were made to determine the effects of different grains on ignition characteristics. The results show that stuffed ignition grain is best suited to be the ignition grain of a thermodynamic undersea vehicle system.
Gesing, Adam J.; Das, Subodh K.
2017-02-01
With United States Department of Energy Advanced Research Project Agency funding, experimental proof-of-concept was demonstrated for RE-12TM electrorefining process of extraction of desired amount of Mg from recycled scrap secondary Al molten alloys. The key enabling technology for this process was the selection of the suitable electrolyte composition and operating temperature. The selection was made using the FactSage thermodynamic modeling software and the light metal, molten salt, and oxide thermodynamic databases. Modeling allowed prediction of the chemical equilibria, impurity contents in both anode and cathode products, and in the electrolyte. FactSage also provided data on the physical properties of the electrolyte and the molten metal phases including electrical conductivity and density of the molten phases. Further modeling permitted selection of electrode and cell construction materials chemically compatible with the combination of molten metals and the electrolyte.
Gesing, Adam J.; Das, Subodh K.
2016-06-01
With United States Department of Energy Advanced Research Project Agency funding, experimental proof-of-concept was demonstrated for RE-12TM electrorefining process of extraction of desired amount of Mg from recycled scrap secondary Al molten alloys. The key enabling technology for this process was the selection of the suitable electrolyte composition and operating temperature. The selection was made using the FactSage thermodynamic modeling software and the light metal, molten salt, and oxide thermodynamic databases. Modeling allowed prediction of the chemical equilibria, impurity contents in both anode and cathode products, and in the electrolyte. FactSage also provided data on the physical properties of the electrolyte and the molten metal phases including electrical conductivity and density of the molten phases. Further modeling permitted selection of electrode and cell construction materials chemically compatible with the combination of molten metals and the electrolyte.
On the ternary Ag – Cu – Ga system: Electromotive force measurement and thermodynamic modeling
Gierlotka, Wojciech, E-mail: wojtek@mail.ndhu.edu.tw [Materials Science and Engineering Department, National Dong Hwa University, Hualien, Taiwan (China); Jendrzejczyk-Handzlik, Dominika; Fitzner, Krzysztof; Handzlik, Piotr [Non-Ferrous Metals Department, AGH University of Science and Technology, Krakow (Poland)
2015-10-15
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.
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
Five-Brane Thermodynamics from the Matrix Model
Furuuchi, K; Semenoff, G W
2003-01-01
A certain sector of the matrix model for M-theory on a plane wave background has recently been shown to produce the transverse five-brane. We consider this theory at finite temperature. We find that, at a critical temperature it has a Gross-Witten phase transition which corresponds to deconfinement of the matrix model gauge theory. We interpret the phase transition as the Hagedorn transition of M-theory and of type II string theory in the five-brane background. We also show that there is no Hagedorn behaviour in the transverse membrane background case.
Thermodynamic Models from Fluctuation Solution Theory Analysis of Molecular Simulations
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......, Mol. Simul. 33 (4–5) (2007) 449–457.]. The new one has advantages for systems with data points at dilute conditions. Prediction of bubble point pressures using parameters from the two objective functions are compared with experimental data for the binary mixtures methyl acetate–n-pentane and methyl...
Regular exercise prevents non-cognitive disturbances in a rat model of Alzheimer's disease.
Dao, An T; Zagaar, Munder A; Salim, Samina; Eriksen, Jason L; Alkadhi, Karim A
2014-04-01
Previously, we reported that in a rat model of sporadic Alzheimer's disease (AD) generated by exogenous administration of Aβ₁₋₄₂ (250 pmol/d for 2 wk) via mini-osmotic pump, the animals exhibited learning and memory impairment, which could be attributed to the deleterious alterations in the levels of cognition-related signalling molecules. We showed that 4 wk of treadmill exercise totally prevented these impairments. Here, we evaluated the effect of exercise on non-cognitive function and basal synaptic transmission in the Cornu Ammonis 1 (CA1) area using the same AD model. Our results indicated that the anxiety behaviour of Aβ-treated rats was prevented by 4 wk of treadmill exercise. Exercised/Aβ-infused rats spent a longer time in the centre area of the open field (OF), elevated plus maze (EPM) paradigms and the light area of the light-dark (LD) box, which were similar to those of control and exercise rats. Furthermore, under basal conditions the aberrant up-regulation of calcineurin (PP2B) and reduction of phosphorylated Ca²⁺/calmodulin dependent protein kinase II (p-CaMKII) levels induced by AD-like pathology were normalised by the exercise regimen. We conclude that regular exercise may exert beneficial effects on both cognitive and non-cognitive functions in this AD model.
A lattice Boltzmann model for substrates with regularly structured surface roughness
Yagub, A.; Farhat, H.; Kondaraju, S.; Singh, T.
2015-11-01
Superhydrophobic surface characteristics are important in many industrial applications, ranging from the textile to the military. It was observed that surfaces fabricated with nano/micro roughness can manipulate the droplet contact angle, thus providing an opportunity to control the droplet wetting characteristics. The Shan and Chen (SC) lattice Boltzmann model (LBM) is a good numerical tool, which holds strong potentials to qualify for simulating droplets wettability. This is due to its realistic nature of droplet contact angle (CA) prediction on flat smooth surfaces. But SC-LBM was not able to replicate the CA on rough surfaces because it lacks a real representation of the physics at work under these conditions. By using a correction factor to influence the interfacial tension within the asperities, the physical forces acting on the droplet at its contact lines were mimicked. This approach allowed the model to replicate some experimentally confirmed Wenzel and Cassie wetting cases. Regular roughness structures with different spacing were used to validate the study using the classical Wenzel and Cassie equations. The present work highlights the strength and weakness of the SC model and attempts to qualitatively conform it to the fundamental physics, which causes a change in the droplet apparent contact angle, when placed on nano/micro structured surfaces.
Thermodynamic model for bouncing charged particles inside a capacitor
Rezaeizadeh, Amin; Mameghani, Pooya
2013-08-01
We introduce an equation of state for a conducting particle inside a charged parallel-plate capacitor and show that it is similar to the equation of state for an ideal gas undergoing an adiabatic process. We describe a simple experiment that shows reasonable agreement with the theoretical model.
A thermodynamic model to predict wax formation in petroleum fluids
Coutinho, J.A.P. [Universidade de Aveiro (Portugal). Dept. de Quimica. Centro de Investigacao em Quimica]. E-mail: jcoutinho@dq.ua.pt; Pauly, J.; Daridon, J.L. [Universite de Pau et des Pays de l' Adour, Pau (France). Lab. des Fluides Complexes
2001-12-01
Some years ago the authors proposed a model for the non-ideality of the solid phase, based on the Predictive Local Composition concept. This was first applied to the Wilson equation and latter extended to NRTL and UNIQUAC models. Predictive UNIQUAC proved to be extraordinarily successful in predicting the behaviour of both model and real hydrocarbon fluids at low temperatures. This work illustrates the ability of Predictive UNIQUAC in the description of the low temperature behaviour of petroleum fluids. It will be shown that using Predictive UNIQUAC in the description of the solid phase non-ideality a complete prediction of the low temperature behaviour of synthetic paraffin solutions, fuels and crude oils is achieved. The composition of both liquid and solid phases, the amount of crystals formed and the cloud points are predicted within the accuracy of the experimental data. The extension of Predictive UNIQUAC to high pressures, by coupling it with an EOS/G{sup E} model based on the SRK EOS used with the LCVM mixing rule, is proposed and predictions of phase envelopes for live oils are compared with experimental data. (author)
Thermodynamics of a Simple Three-Dimensional DNA Hairpin Model
Kremer, Kellan; Boggess, Erin; Mask, Walker; Saucedo, Tony; Hansen, JJ; Appelgate, Ian; Jurgensen, Taylor; Santos, Aaron
2016-01-01
We characterize the equation of state for a simple three-dimensional DNA hairpin model using a Metropolis Monte Carlo algorithm. This algorithm was run at constant temperature and fixed separation between the terminal ends of the strand. From the equation of state, we compute the compressibility, thermal expansion coefficient, and specific heat along with adiabatic path.
A THERMODYNAMIC MODEL TO PREDICT WAX FORMATION IN PETROLEUM FLUIDS
J.A.P. Coutinho
2001-12-01
Full Text Available Some years ago the authors proposed a model for the non-ideality of the solid phase, based on the Predictive Local Composition concept. This was first applied to the Wilson equation and latter extended to NRTL and UNIQUAC models. Predictive UNIQUAC proved to be extraordinarily successful in predicting the behaviour of both model and real hydrocarbon fluids at low temperatures. This work illustrates the ability of Predictive UNIQUAC in the description of the low temperature behaviour of petroleum fluids. It will be shown that using Predictive UNIQUAC in the description of the solid phase non-ideality a complete prediction of the low temperature behaviour of synthetic paraffin solutions, fuels and crude oils is achieved. The composition of both liquid and solid phases, the amount of crystals formed and the cloud points are predicted within the accuracy of the experimental data. The extension of Predictive UNIQUAC to high pressures, by coupling it with an EOS/G E model based on the SRK EOS used with the LCVM mixing rule, is proposed and predictions of phase envelopes for live oils are compared with experimental data.
Model for the Prediction of the Hydriding Thermodynamics of Pd-Rh-Co Ternary Alloys
Teter, D.F.; Thoma, D.J.
1999-03-01
A dilute solution model (with respect to the substitutional alloying elements) has been developed, which accurately predicts the hydride formation and decomposition thermodynamics and the storage capacities of dilute ternary Pd-Rh-Co alloys. The effect of varying the rhodium and cobalt compositions on the thermodynamics of hydride formation and decomposition and hydrogen capacity of several palladium-rhodium-cobalt ternary alloys has been investigated using pressure-composition (PC) isotherms. Alloying in the dilute regime (<10 at.%) causes the enthalpy for hydride formation to linearly decrease with increasing alloying content. Cobalt has a stronger effect on the reduction in enthalpy than rhodium for equivalent alloying amounts. Also, cobalt reduces the hydrogen storage capacity with increasing alloying content. The plateau thermodynamics are strongly linked to the lattice parameters of the alloys. A near-linear dependence of the enthalpy of hydride formation on the lattice parameter was observed for both the binary Pd-Rh and Pd-Co alloys, as well as for the ternary Pd-Rh-Co alloys. The Pd-5Rh-3Co (at. %) alloy was found to have similar plateau thermodynamics as a Pd-10Rh alloy, however, this ternary alloy had a diminished hydrogen storage capacity relative to Pd-10Rh.
New general pore size distribution model by classical thermodynamics application: Activated carbon
Lordgooei, M.; Rood, M.J.; Rostam-Abadi, M.
2001-01-01
A model is developed using classical thermodynamics to characterize pore size distributions (PSDs) of materials containing micropores and mesopores. The thermal equation of equilibrium adsorption (TEEA) is used to provide thermodynamic properties and relate the relative pore filling pressure of vapors to the characteristic pore energies of the adsorbent/adsorbate system for micropore sizes. Pore characteristic energies are calculated by averaging of interaction energies between adsorbate molecules and adsorbent pore walls as well as considering adsorbate-adsorbate interactions. A modified Kelvin equation is used to characterize mesopore sizes by considering variation of the adsorbate surface tension and by excluding the adsorbed film layer for the pore size. The modified-Kelvin equation provides similar pore filling pressures as predicted by density functional theory. Combination of these models provides a complete PSD of the adsorbent for the micropores and mesopores. The resulting PSD is compared with the PSDs from Jaroniec and Choma and Horvath and Kawazoe models as well as a first-order approximation model using Polanyi theory. The major importance of this model is its basis on classical thermodynamic properties, less simplifying assumptions in its derivation compared to other methods, and ease of use.
Slawski, Martin
2012-01-01
Least squares fitting is in general not useful for high-dimensional linear models, in which the number of predictors is of the same or even larger order of magnitude than the number of samples. Theory developed in recent years has coined a paradigm according to which sparsity-promoting regularization is regarded as a necessity in such setting. Deviating from this paradigm, we show that non-negativity constraints on the regression coefficients may be similarly effective as explicit regularization. For a broad range of designs with Gram matrix having non-negative entries, we establish bounds on the $\\ell_2$-prediction error of non-negative least squares (NNLS) whose form qualitatively matches corresponding results for $\\ell_1$-regularization. Under slightly stronger conditions, it is established that NNLS followed by hard thresholding performs excellently in terms of support recovery of an (approximately) sparse target, in some cases improving over $\\ell_1$-regularization. A substantial advantage of NNLS over r...
Regular Black Holes with Cosmological Constant
MO Wen-Juan; CAI Rong-Gen; SU Ru-Keng
2006-01-01
We present a class of regular black holes with cosmological constant Λ in nonlinear electrodynamics. Instead of usual singularity behind black hole horizon, all fields and curvature invariants are regular everywhere for the regular black holes. Through gauge invariant approach, the linearly dynamical stability of the regular black hole is studied. In odd-parity sector, we find that the Λ term does not appear in the master equations of perturbations, which shows that the regular black hole is stable under odd-parity perturbations. On the other hand, for the even-parity sector, the master equations are more complicated than the case without the cosmological constant. We obtain the sufficient conditions for stability of the regular black hole. We also investigate the thermodynamic properties of the regular black hole, and find that those thermodynamic quantities do not satisfy the differential form of first law of black hole thermodynamics. The reason for violating the first law is revealed.
Montessori, A; Falcucci, G; Prestininzi, P; La Rocca, M; Succi, S
2014-05-01
We investigate the accuracy and performance of the regularized version of the single-relaxation-time lattice Boltzmann equation for the case of two- and three-dimensional lid-driven cavities. The regularized version is shown to provide a significant gain in stability over the standard single-relaxation time, at a moderate computational overhead.
Houborg, Rasmus
2016-08-20
A regularized canopy reflectance model (REGFLEC) is applied over a dryland irrigated agricultural system in Saudi Arabia for the purpose of retrieving leaf area index (LAI) and leaf chlorophyll content (Chll). To improve the robustness of the retrieved properties, REGFLEC was modified to 1) correct for aerosol and adjacency effects, 2) consider foliar dust effects on modeled canopy reflectances, 3) include spectral information in the red-edge wavelength region, and 4) exploit empirical LAI estimates in the model inversion. Using multi-spectral RapidEye imagery allowed Chll to be retrieved with a Mean Absolute Deviation (MAD) of 7.9 μg cm− 2 (16%), based upon in-situ measurements conducted in fields of alfalfa, Rhodes grass and maize over the course of a growing season. LAI and Chll compensation effects on canopy reflectance were largely avoided by informing the inversion process with ancillary LAI inputs established empirically on the basis of a statistical machine learning technique. As a result, LAI was reproduced with good accuracy, with an overall MAD of 0.42 m2 m− 2 (12.5%). Results highlighted the considerable challenges associated with the translation of at-sensor radiance observations to surface bidirectional reflectances in dryland environments, where issues such as high aerosol loadings and large spatial gradients in surface reflectance from bright desert soils to dark vegetated fields are often present. Indeed, surface reflectances in the visible bands were reduced by up to 60% after correction for such adjacency effects. In addition, dust deposition on leaves required explicit modification of the reflectance sub-model to account for its influence. By implementing these model refinements, REGFLEC demonstrated its utility for within-field characterization of vegetation conditions over the challenging landscapes typical of dryland agricultural regions, offering a means through which improvements can be made in the management of these globally
Kolesnichenko, A. V.
2004-03-01
A thermodynamic approach to the construction of a phenomenological macroscopic model of developed turbulence in a compressible fluid is considered with regard for the formation of space-time dissipative structures. A set of random variables were introduced into the model as internal parameters of the turbulent-chaos subsystem. This allowed us to obtain, by methods of nonequilibrium thermodynamics, the kinetic Fokker-Planck equation in the configuration space. This equation serves to determine the temporary evolution of the conditional probability distribution function of structural parameters pertaining to the cascade process of fragmentation of large-scale eddies and temperature inhomogeneities and to analyze Markovian stochastic processes of transition from one nonequilibrium stationary turbulent-motion state to another as a result of successive loss of stability caused by a change in the governing parameters. An alternative method for investigating the mechanisms of such transitions, based on the stochastic Langevin-type equation intimately related to the derived kinetic equation, is also considered. Some postulates and physical and mathematical assumptions used in the thermodynamic model of structurized turbulence are discussed in detail. In particular, we considered, using the deterministic transport equation for conditional means, the cardinal problem of the developed approach-the possibility of the existence of asymptotically stable stationary states of the turbulent-chaos subsystem. Also proposed is the nonequilibrium thermodynamic potential for internal coordinates, which extends the well-known Boltzmann-Planck relationship for equilibrium states to the nonequilibrium stationary states of the representing ensemble. This potential is shown to be the Lyapunov function for such states. The relation is also explored between the internal intermittence in the inertial interval of scales and the fluctuations of the energy of dissipation. This study is aimed at
QCD thermodynamics from 3d adjoint Higgs model
Karsch, Frithjof; Patkós, András; Petreczky, P; Szép, Z; Szep, Zs.
1998-01-01
The screening masses of hot SU(N) gauge theory, defined as poles of the corresponding propagators are studied in 3d adjoint Higgs model, considered as an effective theory of QCD, using coupled gap equations and lattice Monte-Carlo simulations (for N=2). Using so-called lambda gauges non-perturbative evidence for gauge independence of the pole masses within this class of gauges is given. A possible application of the screening masses for the resummation of the free energy is discussed.
Molecular Thermodynamic Modeling of Fluctuation Solution Theory Properties
O’Connell, John P.; Abildskov, Jens
2013-01-01
Fluctuation Solution Theory provides relationships between integrals of the molecular pair total and direct correlation functions and the pressure derivative of solution density, partial molar volumes, and composition derivatives of activity coefficients. For dense fluids, the integrals follow...... 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...
Study of Thermodynamic Properties of Nonstoichiometric Phase with Compound Energy Model
无
2002-01-01
Using compound energy model (CEM), the thermodynamic properties of and were evaluated.The evaluation was based on the optimization of ZrO2-CeO2 and ZrO2-CeO1.5 systems, as well as the miscibility gap inCeO1.5-CeO2 system. Except the cubic fluorite structure phase assessed with compound energy model, all the other solutionphases were assessed with subsitutional solution model. The model parameters were evaluated through fitting the selectedexperimental data by means of thermodynamic optimization. A set of parameters with thermodynamics self-consistency wasobtained and satisfactorily described the complex relation between y in and the partial pressure of oxygen atdifferent temperatures, also the interdependence among miscellaneous factors such as temperature, oxygen partial pressure,seem to be reasonable when put into the explanation of pressureless sintering of CeO2-stabilized ZrO2 powder compacts at acontrolled oxygen partial pressure.
无
2003-01-01
By introducing a parameter of difference in ferrite formation temperature between binary Fe-C and multicomponent system, and referring to the thermodynamic model for Fe-C binary system, a simplified thermodynamic model for pro-eutectoid ferrite formation in Fe-ΣXi-C multicomponent structural steels (Xi=Mn, Si, Mo, Cr, Ni or Ti, etc) was suggested. The comparison of the calculated Ae3 temperatures with the measured data of steels 42 shows that the relative standard deviation and root-mean-square (RMS) error between them are only 0.71 % and 8.92 K, respectively. However, the deviations between the same measured data and the values calculated from the superelement model are as high as 1.86 % and 23.83 K, respectively. It can be concluded that the simplified thermodynamic model for pro-eutectoid ferrite formation in multicomponent structural steels is acceptable and the calculated Ae3 temperatures are in good agreement with the experimental data.
Chapman, Jeffryes W.; Lavelle, Thomas M.; May, Ryan D.; Litt, Jonathan S.; Guo, Ten-Huei
2014-01-01
A simulation toolbox has been developed for the creation of both steady-state and dynamic thermodynamic software models. This paper describes the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS), which combines generic thermodynamic and controls modeling libraries with a numerical iterative solver to create a framework for the development of thermodynamic system simulations, such as gas turbine engines. The objective of this paper is to present an overview of T-MATS, the theory used in the creation of the module sets, and a possible propulsion simulation architecture. A model comparison was conducted by matching steady-state performance results from a T-MATS developed gas turbine simulation to a well-documented steady-state simulation. Transient modeling capabilities are then demonstrated when the steady-state T-MATS model is updated to run dynamically.
Chapman, Jeffryes W.; Lavelle, Thomas M.; May, Ryan D.; Litt, Jonathan S.; Guo, Ten-Huei
2014-01-01
A simulation toolbox has been developed for the creation of both steady-state and dynamic thermodynamic software models. This paper describes the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS), which combines generic thermodynamic and controls modeling libraries with a numerical iterative solver to create a framework for the development of thermodynamic system simulations, such as gas turbine engines. The objective of this paper is to present an overview of T-MATS, the theory used in the creation of the module sets, and a possible propulsion simulation architecture. A model comparison was conducted by matching steady-state performance results from a T-MATS developed gas turbine simulation to a well-documented steady-state simulation. Transient modeling capabilities are then demonstrated when the steady-state T-MATS model is updated to run dynamically.
Phase diagram determination and thermodynamic modeling of the Cu-Mg-Si system
Zhao J.
2016-01-01
Full Text Available 13 ternary Cu-Mg-Si alloys were prepared by means of the powder metallurgy method. Phase equilibria at 500 and 700 oC of the Cu-Mg-Si system were determined using X-ray diffraction analysis (XRD. The existence of 3 ternary compounds in this system was verified: CuMgSi_Sigma (Cu16Mg6Si7, Tau (Cu3Mg2Si, and Laves ((Cu0.8Si0.22(Mg0.88Cu0.12. A thermodynamic modeling for the Cu-Mg-Si system was then conducted on the basis of the experimental data obtained in this work and those critically reviewed from the literature. The complex phase relationship between Laves phase and other phases has been successfully modeled in this work. Comparisons between the calculated and the measured phase diagrams show that most of the experimental data can be reproduced by the presently obtained thermodynamic parameters.
M3FT-15OR0202212: SUBMIT SUMMARY REPORT ON THERMODYNAMIC EXPERIMENT AND MODELING
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.
Thermodynamic geometry of a kagome Ising model in a magnetic field
Mirza, B., E-mail: b.mirza@cc.iut.ac.ir [Department of Physics, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Talaei, Z., E-mail: zs_talaie@ph.iut.ac.ir [Department of Physics, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of)
2013-02-15
We derived the thermodynamic curvature of the Ising model on a kagome lattice under the presence of an external magnetic field. The curvature was found to have a singularity at the critical point. We focused on the zero field case to derive thermodynamic curvature and its components near the criticality. According to standard scaling, scalar curvature R behaves as |β−β{sub c}|{sup α−2} for α>0 where β is the inverse temperature and α is the critical exponent of specific heat. In the model considered here in which α is zero, we found that R behaves as |β−β{sub c}|{sup α−1}.
Es-haghi, Siamak Shams
2012-01-01
In this paper, diffusion in polymer solutions undergoing evaporation of solvent is modeled as a coupled heat and mass transfer problem with moving boundary condition within the framework of nonequilibrium thermodynamics. The proposed governing equations derived from the fundamental equation of classical thermodynamics using the local equilibrium hypothesis display more complex connection between heat and non-convective mass fluxes than what has been presented in the previous research works. Numerical computations, performed using an explicit finite difference scheme, indicate that the model is able to capture the effect of thermal diffusion in polymer solutions. This effect manifests itself as an increase in local concentration of solvent near warm substrates during solution casting process.
A new model for thermodynamic analysis on wetting behavior of superhydrophobic surfaces
Zhang Hongyun [Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education and Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105 (China); Li Wen, E-mail: liwen@xtu.edu.cn [Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education and Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105 (China); Fang Guoping [Department of mechanical Engineering, University of Alberta, Edmonton, AB, T6G 2G8 (Canada)
2012-01-15
Superhydrophobic surfaces have shown inspiring applications in microfluidics, and self-cleaning coatings owing to water-repellent and low-friction properties. However, thermodynamic mechanism responsible for contact angle hysteresis (CAH) and free energy barrier (FEB) have not been understood completely yet. In this work, we propose an intuitional 3-dimension (3D) droplet model along with a reasonable thermodynamic approach to gain a thorough insight into the physical nature of CAH. Based on this model, the relationships between radius of three-phase contact line, change in surface free energy (CFE), average or local FEB and contact angle (CA) are established. Moreover, a thorough theoretical consideration is given to explain the experimental phenomena related to the superhydrophobic behavior. The present study can therefore provide some guidances for the practical fabrications of the superhydrophobic surfaces.
Fagerström, Anton; Kocherbitov, Vitaly; Ruzgas, Tautgirdas; Westbye, Peter; Bergström, Karin; Engblom, Johan
2013-03-01
The main objective of this study was to investigate the mechanism of molecular transport across the cuticle of Clivia leaves. In vitro diffusion methodology was used to investigate the transport of a systemic fungicide, tebuconazole, over a model silicone membrane, enzymatically isolated cuticle membranes, and dermatomed leaves. It was shown that dermatomed leaves may replace enzymatically isolated cuticles. Furthermore, the effects of two surfactants, C(10)EO(7) and C(8)G(1.6), on the fungicide transport were investigated. Tebuconazole cuticle permeation was described using Fick's first law of diffusion, expressed by the thermodynamic activity of the solute in the membrane. A new method for calculation of diffusion coefficients in the membrane is proposed. To access the thermodynamic activity of the fungicide in the membranes, sorption isotherms of tebuconazole in the membrane materials studied were recorded. The thermodynamic activity of the fungicide in aqueous solutions was calculated from solubility data. For that purpose, the effect of surfactants on tebuconazole solubility was studied. The results show that addition of surfactants allows for higher concentrations of tebuconazole available for penetration. Nonetheless, at a fixed fungicide thermodynamic activity, all formulations produced the same flux over the silicone membrane independently on the fungicide concentration. This shows that the driving force across non-responding membranes is the gradient of thermodynamic activity, rather than the gradient of the fungicide concentration. In case of leaves, surfactants induced the same quantitative increase in both flux and diffusion coefficient of solute in the cuticle, while the cuticle-water partition coefficient was unaffected.
A Thermodynamic Approach to Predict Formation Enthalpies of Ternary Systems Based on Miedema's Model
Mousavi, Mahbubeh Sadat; Abbasi, Roozbeh; Kashani-Bozorg, Seyed Farshid
2016-07-01
A novel modification to the thermodynamic semi-empirical Miedema's model has been made in order to provide more precise estimations of formation enthalpy in ternary alloys. The original Miedema's model was modified for ternary systems based on surface concentration function revisions. The results predicted by the present model were found to be in excellent agreement with the available experimental data of over 150 ternary intermetallic compounds. The novel proposed model is capable of predicting formation enthalpies of ternary intermetallics with small discrepancies of ≤20 kJ/mol as well as providing reliable enthalpy variations.
2011-01-01
Modeling the Thermodynamic and Transport Properties of Decahydronaphthalene/Propane Mixtures: Phase Equilibria , Density, and Viscosity Nathaniel...Decahydronaphthalene/Propane Mixtures: Phase Equilibria , Density, And Viscosity 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d...Standard Form 298 (Rev. 8-98) Prescribed by ANSI Std Z39-18 Keywords: phase equilibria ; modified Sanchez-Lacombe equation of state
Minelli, Matteo; Doghieri, Ferruccio [Dipartimento di Ingegneria Civile, Chimica, Ambientale e dei Materiali (DICAM), Centro Interdipartimentale per la Ricerca Industriale - Meccanica Avanzata e Materiali (CIRI-MAM), Alma Mater Studiorum - Università di Bologna, via Terracini 28 - (Italy)
2014-05-15
Data for kinetics of mass uptake from vapor sorption experiments in thin glassy polymer samples are here interpreted in terms of relaxation times for volume dilation. To this result, both models from non-equilibrium thermodynamics and from mechanics of volume relaxation contribute. Different kind of sorption experiments have been considered in order to facilitate the direct comparison between kinetics of solute induced volume dilation and corresponding data from process driven by pressure or temperature jumps.
Thermodynamic modeling of the RE–Pb (RE = Sc, Dy, Gd) systems
Iddaoudi, A., E-mail: iddaoudi19@gmail.com [Laboratoire de Thermodynamique et Energétique, LTE, Université Ibn-Zohr, B.P. 8106 Agadir (Morocco); Servant, C., E-mail: colette.servant@orange.fr [Laboratoire de Physicochimie de l’Etat Solide, ICMMO, Université Paris-Sud, 91405 Orsay Cedex (France); Selhaoui, N.; Kardellass, S.; Mahdouk, K.; Bouirden, L. [Laboratoire de Thermodynamique et Energétique, LTE, Université Ibn-Zohr, B.P. 8106 Agadir (Morocco)
2014-03-15
Highlights: • Rare earth (RE) and Pb alloys or compounds are interesting as magnetic materials. • The phase diagrams and thermodynamic properties of RE–Pb (RE = Sc, Dy, Gd) systems have been assessed. • The CALPHAD method was used with the Redlich–Kister model to optimize the solution phases. • A self-consistent set of thermodynamic parameters has been evaluated. • A good agreement was found between the calculation and experiments. -- Abstract: The phase diagrams and thermodynamic properties of RE–Pb (RE = Sc, Dy, Gd) systems have been assessed by means of the CALPHAD method. The solution phases (liquid, fcc, bcc and hcp) were described by the sublattice formalism and the excess term of the Gibbs energy with the Redlich–Kister equation. The stoichiometric intermetallic compounds (Sc{sub 5}Pb{sub 3}, Sc{sub 6}Pb{sub 5}, Dy{sub 5}Pb{sub 4}, DyPb, DyPb{sub 2}, DyPb{sub 3}, β-Gd{sub 5}Pb{sub 4}, α-Gd{sub 5}Pb{sub 4}, Gd{sub 11}Pb{sub 10}, Gd{sub 6}Pb{sub 7}, GdPb{sub 2} and GdPb{sub 2}) were modeled as line compounds. The non-stoichiometric Dy{sub 5}Pb{sub 3} and Gd{sub 5}Pb{sub 3} phases with a narrow homogeneity range were modeled using a two-sublattice model with substitution. A consistent set of the thermodynamic parameters leading to a reasonable agreement between the calculated results and literature data was obtained.
Thermodynamic Modeling of an Ammonia-Water Absorption System Associated with a Microturbine
Edson Bazzo; Janilson Arcangelo Rossa
2009-01-01
Thermodynamic modeling and Second Law analysis of a small-scale cogeneration system consisting of a 5 refrigerant ton absorption chiller connected by a thermosyphon heat exchanger to a 28 kWe natural gas microturbine are presented. The proposed configuration changes the heat source of the absorption chiller, replacing the original natural gas burning system. A computational algorithm was programmed to analyze the global efficiency of the combined cooling and power plant and the coefficient of...
Morrison, J.L.
1992-12-01
The objective of this research is to develop a simple, yet accurate, lumped parameter mathematical model for an explosively driven magnetohydrodynamic generator that can predict the pulse power variables of voltage and current from startup through regenerative operation. The inputs to the model will be the plasma properties entering the generator as predicted by the explosive shock model of Reference [1]. The strategy used was to simplify electromagnetic and thermodynamic three dimensional effects into a zero dimensional model. The model will provide a convenient tool for researchers to optimize designs to be used in pulse power applications. The model is validated using experimental data of Reference [1]. An overview of the operation of the explosively driven generator is first presented. Then a simplified electrical circuit model that describes basic performance of the device is developed. Then a lumped parameter model that incorporates the coupled electromagnetic and thermodynamic effects that govern generator performance is described and developed. The model is based on fundamental physical principles and parameters that were either obtained directly from design data or estimated from experimental data. The model was used to obtain parameter sensitivities and predict beyond the limits observed in the experiments to the levels desired by the potential Department of Defense sponsors. The model identifies process limitations that provide direction for future research.
Lava-substrate heat transfer: Laboratory experiments and thermodynamic modeling
Rumpf, M.; Fagents, S. A.; Hamilton, C. W.; Wright, R.; Crawford, I.
2012-12-01
We have performed laboratory experiments and numerical modeling to investigate the heat transfer from a lava flow into various substrate materials, focusing on the effects of the differing thermophysical properties of substrate materials. Initial motivation for this project developed from the desire to understand the loss of solar wind volatiles embedded in lunar regolith deposits that were subsequently covered by a lava flow. The Moon lacks a significant atmosphere and magnetosphere, leaving the surface regolith exposed to bombardment by solar flare and solar wind particles, and by the cosmogenic products of galactic cosmic rays. Preservation of particle-rich regolith deposits may have occurred by the emplacement of an active lava flow on top of the regolith layer, provided the embedded particles survive heating by the lava. During future expeditions to the lunar surface, ancient regolith deposits could be sampled through surface drilling to extract the extra-lunar particles, revealing a history of the solar activity and galactic events not available on the Earth. This project also has important implications for terrestrial lava flows, particularly in the prediction of lava flow hazards. Lava erupted on Earth may be emplaced on various substrates, including solid lava rock, volcanic tephra, sands, soils, etc. The composition, grain size, consolidation, moisture content, etc. of these materials will vary greatly and have different effects on the cooling of the flow. Accounting for specific properties of the substrate could be an important improvement in lava flow models We have performed laboratory experiments in collaboration with the Department of Art and Art History at the University of Hawaii at Manoa in which ~5-6 kg of basalt, collected at Kilauea Volcano, Hawaii, is melted to ~1200 °C. The lava is poured into a device constructed of calcium silicate sheeting that has been filled with a solid or particulate substrate material and embedded with thermocouples
Choukroun, Mathieu; Grasset, Olivier
2010-10-14
We present new experimental data on the liquidus of ice polymorphs in the H(2)O-NH(3) system under pressure, and use all available data to develop a new thermodynamic model predicting the phase behavior in this system in the ranges (0-2.2 GPa; 175-360 K; 0-33 wt % NH(3)). Liquidus data have been obtained with a cryogenic optical sapphire-anvil cell coupled to a Raman spectrometer. We improve upon pre-existing thermodynamic formulations for the specific volumes and heat capacities of the solid and liquid phase in the pure H(2)O phase diagram to ensure applicability of the model in the low-temperature metastable domain down to 175 K. We compute the phase equilibria in the pure H(2)O system with this new model. Then we develop a pressure-temperature dependent activity model to describe the effect of ammonia on phase transitions. We show that aqueous ammonia solutions behave as regular solutions at low pressures, and as close-to-ideal solutions at pressure above 600 MPa. The computation of phase equilibria in the H(2)O-NH(3) system shows that ice III cannot exist at concentrations above 5-10 wt % NH(3) (depending on pressure), and ice V is not expected to form above 25%-27% NH(3). We eventually address the applications of this new model for thermal and evolution models of icy satellites.
Bohr's semiclassical model of the black hole thermodynamics
Panković V.
2008-01-01
Full Text Available We propose a simple procedure for evaluating the main attributes of a Schwarzschild's black hole: Bekenstein-Hawking entropy, Hawking temperature and Bekenstein's quantization of the surface area. We make use of the condition that the circumference of a great circle on the black hole horizon contains finite and whole number of the corresponding reduced Compton's wavelength. It is essentially analogous to Bohr's quantization postulate in Bohr's atomic model interpreted by de Broglie's relation. It implies the standard meaning of the black hole entropy corresponding to surface of the quantum variation of the great circles on the black hole horizon surface area. We present black hole radiation in the form conceptually analogous to Bohr's postulate on the photon emission by discrete quantum jump of the electron within the Old quantum theory. This enables us, in accordance with Heisenberg's uncertainty relation and Bohr's correspondence principle, to make a rough estimate of the time interval for black hole evaporation, which turns out very close to time interval predicted by the standard Hawking's theory. Our calculations confirm Bekenstein's semiclassical result for the energy quantization, in variance with Frasca's (2005 calculations. Finally we speculate about the possible source-energy distribution within the black hole horizon.
Ducomet, B
2000-07-01
We review some models of self-gravitating fluids, used to described in a unified frame work collective vibration modes of heavy nuclei, and large time evolution of radiation and reacting stars. (authors)
Xuan L Liu
Full Text Available The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT and phase-equilibria experiments that led to X-ray diffraction (XRD and electron probe micro-analysis (EPMA measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS calculations predict a large bcc-A2 (disordered/B2 (ordered miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.
Thermodynamic data base needs for modeling studies of the Yucca Mountain project
Palmer, C.E.A.; Silva, R.J. [Lawrence Livermore National Lab., CA (United States). Nuclear Chemistry Div.; Bucher, J.J. [Lawrence Berkeley Lab., CA (United States). Materials and Chemical Sciences Div.
1996-07-12
This document is the first in a series of documents outlining the thermodynamic data needs for performing geochemical modeling calculations in support of various waste package performance assessment activities for the Yucca Mountain Project. The documents are intended to identify and justify the critical thermodynamic data needs for the data base to be used with the models. The Thermodynamic Data Determinations task supplies data needed to resolve performance or design issues and the development of the data base will remain an iterative process as needs change or data improve. For example, data are needed to predict: (1) major ion groundwater chemistry and its evolution, (2) mineral stabilities and evolution, (3) engineered barrier near-field transport and retardation properties, (4) changes in geochemical conditions and processes, (5) solubilities, speciation and transport of waste radionuclides and (6) the dissolution of corrosion of construction and canister materials and the effect on groundwater chemistry and radionuclide solubilities and transport. The system is complex and interactive, and data need to be supplied in order to model the changes and their effect on other components of the system, e.g., temperature, pH and redox conditions (Eh). Through sensitivity and uncertainty analyses, the critical data and system parameters will be identified and the acceptable variations in them documented.
Istok, J. D.
2007-12-01
We present an approach that couples thermodynamic descriptions for microbial growth and geochemical reactions to provide quantitative predictions for the effects of substrate addition or other enviornmental perturbations on microbial community composition. A synthetic microbial community is defined as a collection of defined microbial groups; each with a growth equation derived from bioenergetic principles. The growth equations and standard-state free energy yields are appended to a thermodynamic database for geochemical reactions and the combined equations are solved simultaneously to predict coupled changes in microbial biomass, community composition, and system geochemistry. This approach, with a single set of thermodynamic parameters (one for each growth equation), was used to predict the results of laboratory and field experiments at three geochemically diverse research sites. Predicted effects of ethanol or acetate addition on radionuclide and heavy metal solubility, major ion geochemistry, mineralogy, microbial biomass and community composition were in general agreement with experimental observations although the available experimental data precluded rigorous model testing. Model simulations provide insight into the long-standing difficulty in transferring experimental results from the laboratory to the field and from one site to the next, especially if the form, concentration, or delivery of growth substrate is varied from one experiment to the next. Although originally developed for use in better understanding bioimmobilization of radionuclides and heavy metals via reductive precipitation, the modeling approach is potentially useful for exploring the coupling of microbial growth and geochemical reactions in a variety of basic and applied biotechnology research settings.
Decreasing Kd uncertainties through the application of thermodynamic sorption models.
Domènech, Cristina; García, David; Pękala, Marek
2015-09-15
Radionuclide retardation processes during transport are expected to play an important role in the safety assessment of subsurface disposal facilities for radioactive waste. The linear distribution coefficient (Kd) is often used to represent radionuclide retention, because analytical solutions to the classic advection-diffusion-retardation equation under simple boundary conditions are readily obtainable, and because numerical implementation of this approach is relatively straightforward. For these reasons, the Kd approach lends itself to probabilistic calculations required by Performance Assessment (PA) calculations. However, it is widely recognised that Kd values derived from laboratory experiments generally have a narrow field of validity, and that the uncertainty of the Kd outside this field increases significantly. Mechanistic multicomponent geochemical simulators can be used to calculate Kd values under a wide range of conditions. This approach is powerful and flexible, but requires expert knowledge on the part of the user. The work presented in this paper aims to develop a simplified approach of estimating Kd values whose level of accuracy would be comparable with those obtained by fully-fledged geochemical simulators. The proposed approach consists of deriving simplified algebraic expressions by combining relevant mass action equations. This approach was applied to three distinct geochemical systems involving surface complexation and ion-exchange processes. Within bounds imposed by model simplifications, the presented approach allows radionuclide Kd values to be estimated as a function of key system-controlling parameters, such as the pH and mineralogy. This approach could be used by PA professionals to assess the impact of key geochemical parameters on the variability of radionuclide Kd values. Moreover, the presented approach could be relatively easily implemented in existing codes to represent the influence of temporal and spatial changes in geochemistry
Greco, Cristina; Yiang, Ying; Kremer, Kurt; Chen, Jeff; Daoulas, Kostas
Polymer liquid crystals, apart from traditional applications as high strength materials, are important for new technologies, e.g. Organic Electronics. Their studies often invoke mesoscale models, parameterized to reproduce thermodynamic properties of the real material. Such top-down strategies require advanced simulation techniques, predicting accurately the thermodynamics of mesoscale models as a function of characteristic features and parameters. Here a recently developed model describing nematic polymers as worm-like chains interacting with soft directional potentials is considered. We present a special thermodynamic integration scheme delivering free energies in particle-based Monte Carlo simulations of this model, avoiding thermodynamic singularities. Conformational and structural properties, as well as Helmholtz free energies are reported as a function of interaction strength. They are compared with state-of-art SCF calculations invoking a continuum analog of the same model, demonstrating the role of liquid-packing and fluctuations.
Dimensional regularization is generic
Fujikawa, Kazuo
2016-01-01
The absence of the quadratic divergence in the Higgs sector of the Standard Model in the dimensional regularization is usually regarded to be an exceptional property of a specific regularization. To understand what is going on in the dimensional regularization, we illustrate how to reproduce the results of the dimensional regularization for the $\\lambda\\phi^{4}$ theory in the more conventional regularization such as the higher derivative regularization; the basic postulate involved is that the quadratically divergent induced mass, which is independent of the scale change of the physical mass, is kinematical and unphysical. This is consistent with the derivation of the Callan-Symanzik equation, which is a comparison of two theories with slightly different masses, for the $\\lambda\\phi^{4}$ theory without encountering the quadratic divergence. We thus suggest that the dimensional regularization is generic in a bottom-up approach starting with a successful low-energy theory. We also define a modified version of t...
Evans, Eileen L.; Loveless, John P.; Meade, Brendan J.
2015-08-01
Geodetic observations of interseismic deformation in the Western United States provide constraints on microplate rotations, earthquake cycle processes, and slip partitioning across the Pacific-North America Plate boundary. These measurements may be interpreted using block models, in which the upper crust is divided into microplates bounded by faults that accumulate strain in a first-order approximation of earthquake cycle processes. The number and geometry of microplates are typically defined with boundaries representing a limited subset of the large number of potentially seismogenic faults. An alternative approach is to include a large number of potentially active faults bounding a dense array of microplates, and then algorithmically estimate the boundaries at which strain is localized. This approach is possible through the application of a total variation regularization (TVR) optimization algorithm, which simultaneously minimizes the L2 norm of data residuals and the L1 norm of the variation in the differential block motions. Applied to 3-D spherical block models, the TVR algorithm can be used to reduce the total variation between estimated rotation vectors, effectively grouping microplates that rotate together as larger blocks, and localizing fault slip on the boundaries of these larger block clusters. Here we develop a block model comprised of 137 microplates derived from published fault maps, and apply the TVR algorithm to identify the kinematically most important faults in the western United States. This approach reveals that of the 137 microplates considered, only 30 unique blocks are required to approximate deformation in the western United States at a residual level of <2 mm yr-1.
Hu, Shiyan; Coupé, Pierrick; Pruessner, Jens C; Collins, D Louis
2014-02-01
The human medial temporal lobe (MTL) is an important part of the limbic system, and its substructures play key roles in learning, memory, and neurodegeneration. The MTL includes the hippocampus (HC), amygdala (AG), parahippocampal cortex (PHC), entorhinal cortex, and perirhinal cortex--structures that are complex in shape and have low between-structure intensity contrast, making them difficult to segment manually in magnetic resonance images. This article presents a new segmentation method that combines active appearance modeling and patch-based local refinement to automatically segment specific substructures of the MTL including HC, AG, PHC, and entorhinal/perirhinal cortex from MRI data. Appearance modeling, relying on eigen-decomposition to analyze statistical variations in image intensity and shape information in study population, is used to capture global shape characteristics of each structure of interest with a generative model. Patch-based local refinement, using nonlocal means to compare the image local intensity properties, is applied to locally refine the segmentation results along the structure borders to improve structure delimitation. In this manner, nonlocal regularization and global shape constraints could allow more accurate segmentations of structures. Validation experiments against manually defined labels demonstrate that this new segmentation method is computationally efficient, robust, and accurate. In a leave-one-out validation on 54 normal young adults, the method yielded a mean Dice κ of 0.87 for the HC, 0.81 for the AG, 0.73 for the anterior parts of the parahippocampal gyrus (entorhinal and perirhinal cortex), and 0.73 for the posterior parahippocampal gyrus.
Regularized kernel PCA for the efficient parameterization of complex geological models
Vo, Hai X.; Durlofsky, Louis J.
2016-10-01
The use of geological parameterization procedures enables high-fidelity geomodels to be represented in terms of relatively few variables. Such parameterizations are particularly useful when the subspace representation is constructed to implicitly capture the key geological features that appear in prior geostatistical realizations. In this case, the parameterization can be used very effectively within a data assimilation framework. In this paper, we extend and apply geological parameterization techniques based on kernel principal component analysis (KPCA) for the representation of complex geomodels characterized by non-Gaussian spatial statistics. KPCA involves the application of PCA in a high-dimensional feature space and the subsequent reverse mapping of the feature-space model back to physical space. This reverse mapping, referred to as the pre-image problem, can be challenging because it (formally) involves a nonlinear minimization. In this work, a new explicit pre-image procedure, which avoids many of the problems with existing approaches, is introduced. To achieve (ensemble-level) flow responses in close agreement with those from reference geostatistical realizations, a bound-constrained, regularized version of KPCA, referred to as R-KPCA, is also introduced. R-KPCA can be viewed as a post-processing of realizations generated using KPCA. The R-KPCA representation is incorporated into an adjoint-gradient-based data assimilation procedure, and its use for history matching a complex deltaic fan system is demonstrated. Matlab code for the KPCA and R-KPCA procedures is provided online as Supplementary Material.
Eddy Current Tomography Based on a Finite Difference Forward Model with Additive Regularization
Trillon, A.; Girard, A.; Idier, J.; Goussard, Y.; Sirois, F.; Dubost, S.; Paul, N.
2010-02-01
Eddy current tomography is a nondestructive evaluation technique used for characterization of metal components. It is an inverse problem acknowledged as difficult to solve since it is both ill-posed and nonlinear. Our goal is to derive an inversion technique with improved tradeoff between quality of the results, computational requirements and ease of implementation. This is achieved by fully accounting for the nonlinear nature of the forward problem by means of a system of bilinear equations obtained through a finite difference modeling of the problem. The bilinear character of equations with respect to the electric field and the relative conductivity is taken advantage of through a simple contrast source inversion-like scheme. The ill-posedness is dealt with through the addition of regularization terms to the criterion, the form of which is determined according to computational constraints and the piecewise constant nature of the medium. Therefore an edge-preserving functional is selected. The performance of the resulting method is illustrated using 2D synthetic data examples.
Development of a thermodynamic model for a cold cycle 3He-4He dilution refrigerator
Mueller, B. W.; Miller, F. K.
2016-10-01
A thermodynamic model of a 3He-4He cold cycle dilution refrigerator with no actively-driven mechanical components is developed and investigated. The refrigerator employs a reversible superfluid magnetic pump, passive check valves, a phase separation chamber, and a series of recuperative heat exchangers to continuously circulate 3He-4He and maintain a 3He concentration gradient across the mixing chamber. The model predicts cooling power and mixing chamber temperature for a range of design and operating parameters, allowing an evaluation of feasibility for potential 3He-4He cold cycle dilution refrigerator prototype designs. Model simulations for a prototype refrigerator design are presented.
Some uses and misuses of thermodynamic models for dilute liquid solutions
Cabezas, H. Jr. (Univ. of Arizona, Tucson, AZ (United States). Dept. of Chemical Engineering); O' Connell, J.P. (Univ. of Virginia, Charlottesville, VA (United States). Dept. of Chemical Engineering)
1993-11-01
Polymer solubility, liquid-liquid solute partitioning, and electrolyte activities are examples of important thermodynamic properties of liquid systems where components are found at low concentrations in solvents. It is common to analyze solution composition data with expressions such as osmotic virial expansions and/or Debye-Hueckel electrostatic models without careful regard for the correct relationship of the coefficients to the molecular solute-solute interactions. The purpose of this work is to (1) note the different thermodynamic variables of solutions, (2) briefly summarize the connections of the coefficients to molecular interactions, (3) demonstrate how the differences are related to experimental values, and (4) illustrate practical cases in phase equilibria of polymeric and ionic solutes.
COQUELET Christophe; RICHON Dominique
2007-01-01
In 1987, the Montreal Protocol prohibited the worldwide use and production of chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) and hydro fluorocarbons (HFCs) were proposed as alternative refrigerants. Unfortunately,HFCs have non negligible global warning potential and therefore new refrigerants must be proposed or old refrigerants must be used associated with HFC. Accurate experimental thermodynamic data and predictive techniques are required for better understanding of the performance of the newly proposed refrigerants. In this communication, experimental techniques based on either analytic or synthetic methods are first described. Data are reported. Then two newly developed predictive models based on thermodynamic approach with the isofugacity criterion and artificial neural network method are presented. The results can provide better evaluation of refrigerants, especially with the aim of studying global warning effects.
Modeling thermodynamics of Fe-N phases; characterisation of e-Fe2N1-z
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...
Weigand, T. M.; Miller, C. T.; Dye, A. L.; Gray, W. G.; McClure, J. E.; Rybak, I.
2015-12-01
The thermodynamically constrained averaging theory (TCAT) has been usedto formulate general classes of porous medium models, including newmodels for two-fluid-phase flow. The TCAT approach provides advantagesthat include a firm connection between the microscale, or pore scale,and the macroscale; a thermodynamically consistent basis; explicitinclusion of factors such as interfacial areas, contact angles,interfacial tension, and curvatures; and dynamics of interface movementand relaxation to an equilibrium state. In order to render the TCATmodel solvable, certain closure relations are needed to relate fluidpressure, interfacial areas, curvatures, and relaxation rates. In thiswork, we formulate and solve a TCAT-based two-fluid-phase flow model. We detail the formulation of the model, which is a specific instancefrom a hierarchy of two-fluid-phase flow models that emerge from thetheory. We show the closure problem that must be solved. Using recentresults from high-resolution microscale simulations, we advance a set ofclosure relations that produce a closed model. Lastly, we solve the model using a locally conservative numerical scheme and compare the TCAT model to the traditional model.
ZHOU Xiaopeng; SU Xueli; SUN Yan
2007-01-01
A study of nonlinear competitive adsorption equilibria of proteins is of fundamental importance in understanding the behavior of preparative chromatographic separation.This work describes the nonlinear binary protein adsorption equilibria on ion exchangers by the statistical thermodynamic (ST) model.The single-component and binary protein adsorption isotherms of bovine hemoglobin (Hb) and bovine serum albumin(BSA)on SP Sepharose FF were determined by batch adsorption experiments in 0.05 mol/L sodium acetate buffer at three pH values(4.5,5.0 and 5.5)and three NaCl concentrations(0.05,0.10 and 0.15 mol/L)at pH 5.0.The ST model was found to depict the effects of pH and ionic strength on the single-component equilibria well,with model parameters depending on the pH and ionic strength.Moreover,the ST model gave acceptable fitting to the binary adsorption data with the fltted singlecomponent model parameters,leading to the estimation of the binary ST model parameter.The effects of pH and ionic strength on the model parameters are reasonably interpreted by the electrostatic and thermodynamic theories.Results demonstrate the availability of the ST model for describing nonlinear competitive protein adsorption equilibria in the presence of two proteins.
S. A. Bornyakov
2015-09-01
Full Text Available Results of long-term experimental studies and modelling of faulting are briefly reviewed, and research methods and the-state-of-art issues are described. The article presents the main results of faulting modelling with the use of non-transparent elasto-viscous plastic and optically active models. An area of active dynamic influence of fault (AADIF is the term introduced to characterise a fault as a 3D geological body. It is shown that AADIF's width (М is determined by thickness of the layer wherein a fault occurs (Н, its viscosity (η and strain rate (V. Multiple correlation equations are proposed to show relationships between AADIF's width (М, H, η and V for faults of various morphological and genetic types. The irregularity of AADIF in time and space is characterised in view of staged formation of the internal fault structure of such areas and geometric and dynamic parameters of AADIF which are changeable along the fault strike. The authors pioneered in application of the open system conception to find explanations of regularities of structure formation in AADIFs. It is shown that faulting is a synergistic process of continuous changes of structural levels of strain, which differ in manifestation of specific self-similar fractures of various scales. Such levels are changeable due to self-organization processes of fracture systems. Fracture dissipative structures (FDS is the term introduced to describe systems of fractures that are subject to self-organization. It is proposed to consider informational entropy and fractal dimensions in order to reveal FDS in AADIF. Studied are relationships between structure formation in AADIF and accompanying processes, such as acoustic emission and terrain development above zones wherein faulting takes place. Optically active elastic models were designed to simulate the stress-and-strain state of AADIF of main standard types of fault jointing zones and their analogues in nature, and modelling results are
Jacobs, M. H.; Van Den Berg, A. P.
2013-12-01
Thermodynamic databases are indispensable tools in materials science and mineral physics to derive thermodynamic properties in regions of pressure-temperature-composition space for which experimental data are not available or scant. Because the amount of phases and substances in a database is arbitrarily large, thermodynamic formalisms coupled to these databases are often kept as simple as possible to sustain computational efficiency. Although formalisms based on parameterizations of 1 bar thermodynamic data, commonly used in Calphad methodology, meet this requirement, physically unrealistic behavior in properties hamper the application in the pressure regime prevailing in the Earth's lower mantle. The application becomes especially cumbersome when they are applied to planetary mantles of massive super earth exoplanets or in the development of pressure scales, where Hugoniot data at extreme conditions are involved. Methods based on the Mie-Grüneisen-Debye formalism have the advantage that physically unrealistic behavior in thermodynamic properties is absent, but due to the simple construction of the vibrational density of states (VDoS), they lack engineering precision in the low-pressure regime, especially at 1 bar pressure, hampering application of databases incorporating such formalism to industrial processes. To obtain a method that is generally applicable in the complete stability range of a material, we developed a method based on an alternative use of Kieffer's lattice vibrational formalism. The method requires experimental data to constrain the model parameters and is therefore semi-empirical. It has the advantage that microscopic properties for substances, such as the VDoS, Grüneisen parameters and electronic and static lattice properties resulting from present-day ab-initio methods can be incorporated to constrain a thermodynamic analysis of experimental data. It produces results free from physically unrealistic behavior at high pressure and temperature
Towards a Realistic, Data-Driven Thermodynamic MHD Model of the Global Solar Corona
Downs, Cooper; van der Holst, Bart; Lugaz, Noé; Sokolov, Igor V; Gombosi, Tamas I
2009-01-01
In this work we describe our implementation of a thermodynamic energy equation into the global corona model of the Space Weather Modeling Framework (SWMF), and its development into the new Lower Corona (LC) model. This work includes the integration of the additional energy transport terms of coronal heating, electron heat conduction, and optically thin radiative cooling into the governing magnetohydrodynamic (MHD) energy equation. We examine two different boundary conditions using this model; one set in the upper transition region (the Radiative Energy Balance model), as well as a uniform chromospheric condition where the transition region can be modeled in its entirety. Via observation synthesis from model results and the subsequent comparison to full sun extreme ultraviolet (EUV) and soft X-Ray observations of Carrington Rotation (CR) 1913 centered on Aug 27, 1996, we demonstrate the need for these additional considerations when using global MHD models to describe the unique conditions in the low corona. Th...
Rezania, Vahid; Coombe, Dennis; Tuszynski, Jack A
2011-01-01
We develop a physiologically-based lattice model for the transport and metabolism of drugs in the functional unit of the liver, called the lobule. In contrast to earlier studies, we have emphasized the dominant role of convection in well-vascularized tissue with a given structure. Estimates of convective, diffusive and reaction contributions are given. We have compared drug concentration levels observed exiting the lobule with their predicted detailed distribution inside the lobule, assuming that most often the former is accessible information while the latter is not.
A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients
Zuend, A.; Marcolli, C.; Luo, B. P.; Peter, T.
2008-08-01
Tropospheric aerosols contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behaviour. By means of activity coefficients, non-ideal behaviour can be taken into account. We present here a thermodynamic model named AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) that is able to calculate activity coefficients covering inorganic, organic, and organic-inorganic interactions in aqueous solutions over a wide concentration range. This model is based on the activity coefficient model LIFAC by Yan et al. (1999) that we modified and reparametrised to better describe atmospherically relevant conditions and mixture compositions. Focusing on atmospheric applications we considered H+, Li+, Na+, K+, NH+4, Mg2+, Ca2+, Cl-, Br-, NO-3, HSO-4, and SO2-4 as cations and anions and a wide range of alcohols/polyols composed of the functional groups CHn and OH as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are well represented up to high ionic strength. Most notably, a semi-empirical middle-range parametrisation of direct organic-inorganic interactions in alcohol+water+salt solutions strongly improves the agreement between experimental and modelled activity coefficients. At room temperature, this novel thermodynamic model offers the possibility to compute equilibrium relative humidities, gas/particle partitioning and liquid-liquid phase separations with high accuracy. In further studies, other organic functional groups will be introduced. The model framework is not restricted to specific ions or organic compounds and is therefore also applicable for other research topics.
A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients
A. Zuend
2008-08-01
Full Text Available Tropospheric aerosols contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behaviour. By means of activity coefficients, non-ideal behaviour can be taken into account. We present here a thermodynamic model named AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients that is able to calculate activity coefficients covering inorganic, organic, and organic-inorganic interactions in aqueous solutions over a wide concentration range. This model is based on the activity coefficient model LIFAC by Yan et al. (1999 that we modified and reparametrised to better describe atmospherically relevant conditions and mixture compositions. Focusing on atmospheric applications we considered H^{+}, Li^{+}, Na^{+}, K^{+}, NH^{+}_{4}, Mg^{2+}, Ca^{2+}, Cl^{−}, Br^{−}, NO^{−}_{3}, HSO^{−}_{4}, and SO^{2−}_{4} as cations and anions and a wide range of alcohols/polyols composed of the functional groups CH_{n} and OH as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are well represented up to high ionic strength. Most notably, a semi-empirical middle-range parametrisation of direct organic-inorganic interactions in alcohol+water+salt solutions strongly improves the agreement between experimental and modelled activity coefficients. At room temperature, this novel thermodynamic model offers the possibility to compute equilibrium relative humidities, gas/particle partitioning and liquid-liquid phase separations with high accuracy. In further studies, other organic functional groups will be introduced. The model framework is not restricted to specific ions or organic compounds and is therefore also
A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients
A. Zuend
2008-03-01
Full Text Available Tropospheric aerosols contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behaviour. By means of activity coefficients, non-ideal behaviour can be taken into account. We present here a thermodynamic model named AIOMFAC (Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients that is able to calculate activity coefficients covering inorganic, organic, and organic–inorganic interactions in aqueous solutions over a wide concentration range. This model is based on the activity coefficient model LIFAC by Yan et al. (1999 that we modified and reparametrised to better describe atmospherically relevant conditions and mixture compositions. Focusing on atmospheric applications we considered H^{+}, Li^{+}, Na^{+}, K^{+}, NH_{4}^{+}, Mg^{2+}, Ca^{2+}, Cl^{−}, Br^{−}, NO_{3}^{−}, HSO_{4}^{−}, and SO_{4}^{2−} as cations and anions and a wide range of alcohols/polyols composed of the functional groups CH_{n} and OH as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are well represented up to high ionic strength. Most notably, a semi-empirical middle-range parametrisation of direct organic–inorganic interactions in alcohol + water + salt solutions strongly improves the agreement between experimental and modelled activity coefficients. At room temperature, this novel thermodynamic model offers the possibility to compute equilibrium relative humidities, gas/particle partitioning and liquid–liquid phase separations with high accuracy. In further studies, other organic functional groups will be introduced. The model framework is not restricted to specific ions or organic compounds and is therefore
Braak, ter C.J.F.
2009-01-01
This paper proposes a regression method, ROSCAS, which regularizes smart contrasts and sums of regression coefficients by an L1 penalty. The contrasts and sums are based on the sample correlation matrix of the predictors and are suggested by a latent variable regression model. The contrasts express
Beretta, Gian Paolo
2014-10-01
By suitable reformulations, we cast the mathematical frameworks of several well-known different approaches to the description of nonequilibrium dynamics into a unified formulation valid in all these contexts, which extends to such frameworks the concept of steepest entropy ascent (SEA) dynamics introduced by the present author in previous works on quantum thermodynamics. Actually, the present formulation constitutes a generalization also for the quantum thermodynamics framework. The analysis emphasizes that in the SEA modeling principle a key role is played by the geometrical metric with respect to which to measure the length of a trajectory in state space. In the near-thermodynamic-equilibrium limit, the metric tensor is directly related to the Onsager's generalized resistivity tensor. Therefore, through the identification of a suitable metric field which generalizes the Onsager generalized resistance to the arbitrarily far-nonequilibrium domain, most of the existing theories of nonequilibrium thermodynamics can be cast in such a way that the state exhibits the spontaneous tendency to evolve in state space along the path of SEA compatible with the conservation constraints and the boundary conditions. The resulting unified family of SEA dynamical models is intrinsically and strongly consistent with the second law of thermodynamics. The non-negativity of the entropy production is a general and readily proved feature of SEA dynamics. In several of the different approaches to nonequilibrium description we consider here, the SEA concept has not been investigated before. We believe it defines the precise meaning and the domain of general validity of the so-called maximum entropy production principle. Therefore, it is hoped that the present unifying approach may prove useful in providing a fresh basis for effective, thermodynamically consistent, numerical models and theoretical treatments of irreversible conservative relaxation towards equilibrium from far nonequilibrium
Liu, Quan-Xing; Jin, Zhen
2006-01-01
Results are reported concerning the formation of spatial patterns in the two-species ratio-dependent predator-prey model driven by spatial colored-noise. The results show that there is a critical value with respect to the intensity of spatial noise for this system when the parameters are in the Turing space, above which the regular spatial patterns appear in two dimensions, but under which there are not regular spatial patterns produced. In particular, we investigate in two-dimensional space ...
Experimental investigation and thermodynamic modeling of the Zr-Y system
Bu M.J.
2010-01-01
Full Text Available Based on the critical review of all the available experimental data in the literature, 8 key alloys were prepared by arc melting to investigate the phase equilibria in the Zr-Y system, These alloys, which were annealed at 5 different temperatures (800°C, 1000°C, 1100°C, 1120°C, 1160°C, were analyzed by means of X-ray diffraction, differential scanning calorimetry, optical microscopy and scanning electron microscopy with energy-dispersive X-ray spectroscopy. The results showed that a peritectoid reaction (βZr + (αY = (αZr occurs at 886°C ± 5°C, and an eutectic reaction L = (βZr + (αY occurs at 1313°C ± 5°C. Taking into account the experimental data obtained both from this work and the literature, the Zr-Y system was thermodynamically modeled. The previously reported temperature for the peritectic reaction of (βY + L = (αY at about 1490 °C is supported by our thermodynamic calculation. Comparison between the calculated and measured phase diagrams shows that the thermodynamic calculation can well account for the experimental data.
Harrold, Z.; Hertel, M.; Gorman-Lewis, D.
2012-12-01
Dissolved uranium speciation, mobility, and remediation are increasingly important topics given continued and potential uranium (U) release from mining operations and nuclear waste. Vegetative bacterial cell surfaces are known to adsorb uranium and may influence uranium speciation in the environment. Previous investigations regarding U(VI) adsorption to bacterial spores, a differentiated and dormant cell type with a tough proteinaceous coat, include U adsorption affinity and XAFS data. We investigated the thermodynamic stability of aerobic, pH dependent uranium adsorption to bacterial spore surfaces using purified Bacillus subtilis spores in solution with 5ppm uranium. Adsorption reversibility and kinetic experiments indicate that uranium does not precipitate over the duration of the experiments and equilibrium is reached within 20 minutes. Uranium-spore adsorption edges exhibited adsorption at all pH measured between 2 and 10. Maximum adsorption was achieved around pH 7 and decreased as pH increased above 7. We used surface complexation modeling (SCM) to quantify uranium adsorption based on balanced chemical equations and derive thermodynamic stability constants for discrete uranium-spore adsorption reactions. Site specific thermodynamic stability constants provide insight on interactions occurring between aqueous uranium species and spore surface ligands. The uranium adsorption data and SCM parameters described herein, also provide a basis for predicting the influence of bacterial spores on uranium speciation in natural systems and investigating their potential as biosorption agents in engineered systems.
Tušek, Jaka; Engelbrecht, Kurt; Mañosa, Lluis; Vives, Eduard; Pryds, Nini
2016-12-01
This paper presents direct and indirect methods for studying the elastocaloric effect (eCE) in shape memory materials and its comparison. The eCE can be characterized by the adiabatic temperature change or the isothermal entropy change (both as a function of applied stress/strain). To get these quantities, the evaluation of the eCE can be done using either direct methods, where one measures (adiabatic) temperature changes or indirect methods where one can measure the stress-strain-temperature characteristics of the materials and from these deduce the adiabatic temperature and isothermal entropy changes. The former can be done using the basic thermodynamic relations, i.e. Maxwell relation and Clausius-Clapeyron equation. This paper further presents basic thermodynamic properties of shape memory materials, such as the adiabatic temperature change, isothermal entropy change and total entropy-temperature diagrams (all as a function of temperature and applied stress/strain) of two groups of materials (Ni-Ti and Cu-Zn-Al alloys) obtained using indirect methods through phenomenological modelling and Maxwell relation. In the last part of the paper, the basic definition of the efficiency of the elastocaloric thermodynamic cycle (coefficient of performance) is defined and discussed.
McDougall, Trevor
2010-05-01
The Intergovernmental Oceanographic Commission (IOC) has endorsed a new equation of state of seawater to replace the International Equation of State of 1980. The new Thermodynamic Equation of Seawater 2010 (TEOS-10 for short) has been prepared by SCOR/IAPSO Working Group 127, and from 1st January 2010, is the new worldwide standard description of seawater. This thermodynamic description of seawater provides accurate algorithms for Absolute Salinity, density, entropy, enthalpy and many other properties. The software of the new seawater standard is available on line from www.TEOS-10.org. The talk will concentrate on three main topics, namely (i) the definition and use of a new form of salinity called Absolute Salinity which takes into account the spatial variation in the composition of seawater, (ii) a thermodynamic variable that can be used to accurately represent the transport and mixing of "heat" in the ocean, and (iii) the differences between the specific volume of TEOS-10 and that of EOS-80 (the International Equation of State of seawater that has been in use since 1980). The talk will discuss the relative improvements in the accuracy of observational oceanography and ocean models that can be expected from adopting TEOS-10.
Thermodynamic modeling and experimental investigation of the magnesium–zinc–samarium alloys
Xia, Xiangyu, E-mail: xxia5@wisc.edu [Materials Science Program, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Sanaty-Zadeh, Amirreza [Materials Science Program, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Zhang, Chuan [Computherm LLC, 437 S. Yellowstone Dr., Suite217, Madison, WI 53719 (United States); Luo, Alan A. [Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, The Ohio State University, 116 W. 19th Ave., Columbus, OH 43210 (United States); Zeng, Xiaoqin [Department of Materials Science and Engineering, Shanghai Jiaotong University, 800, Dongchuan Road, Shanghai (China); Austin Chang, Y.; Stone, Donald S. [Materials Science Program, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States)
2014-04-01
Highlights: • Ternary phases in Mg–Zn–Sm alloy system were experimentally determined. • One previously-reported ternary phase is determined as Mg{sub 3}Sm binary phase. • Phase relationships of Mg–Zn–Sm system near Mg corner are obtained experimentally. • A thermodynamic description of this system was developed using CALPHAD method. - Abstract: Magnesium (Mg)–Zinc (Zn)–Samarium (Sm) alloy system is being considered for the development of high-strength novel Mg alloys for structural applications. In this work, ternary phases in Mg–Zn–Sm system at Mg-rich corner were identified experimentally, based upon the investigation of five key alloys. Phase relationships at 350, 400 and 450 °C of this system were also established. Furthermore, a self-consistent thermodynamic description of Mg–Zn–Sm system at Mg-rich corner was developed for the first time using the CALPHAD (CALculation of PHAse Diagram) method. Good agreement between the calculated phase diagrams and the experimentally measured data from both this study and literature validated the thermodynamic modeling approach used in this work.
Three-gradient regular solution model for simple liquids wetting complex surface topologies
Sabine Akerboom
2016-10-01
Full Text Available We use regular solution theory and implement a three-gradient model for a liquid/vapour system in contact with a complex surface topology to study the shape of a liquid drop in advancing and receding wetting scenarios. More specifically, we study droplets on an inverse opal: spherical cavities in a hexagonal pattern. In line with experimental data, we find that the surface may switch from hydrophilic (contact angle on a smooth surface θY 90°. Both the Wenzel wetting state, that is cavities under the liquid are filled, as well as the Cassie–Baxter wetting state, that is air entrapment in the cavities under the liquid, were observed using our approach, without a discontinuity in the water front shape or in the water advancing contact angle θ. Therefore, air entrapment cannot be the main reason why the contact angle θ for an advancing water front varies. Rather, the contact line is pinned and curved due to the surface structures, inducing curvature perpendicular to the plane in which the contact angle θ is observed, and the contact line does not move in a continuous way, but via depinning transitions. The pinning is not limited to kinks in the surface with angles θkink smaller than the angle θY. Even for θkink > θY, contact line pinning is found. Therefore, the full 3D-structure of the inverse opal, rather than a simple parameter such as the wetting state or θkink, determines the final observed contact angle.
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.
Thermodynamic Model and Database for Sulfides Dissolved in Molten Oxide Slags
Kang, Youn-Bae; Pelton, Arthur D.
2009-12-01
A thermodynamic model has been developed in the framework of the modified quasichemical model in the quadruplet approximation to permit the calculation of solubilities of various gaseous species (sulfide, sulfate, nitride, carbide, water, etc.) in molten slags. The model calculates the solubilities solely from knowledge of the thermodynamic activities of the component oxides and the Gibbs energies of the pure liquid components (oxides, sulfides, sulfates, etc.). In the current article, it is shown that solubilities of sulfur as sulfide in Al2O3-CaO-FeO-Fe2O3-MgO-MnO-SiO2-TiO2-Ti2O3 multicomponent slags, which are predicted from the current model with no adjustable model parameters, are in good agreement with all available experimental data. The article also provides a thorough review of experimental sulfide capacity data for this system. The model applies at all compositions from pure oxides to pure sulfides and from basic to acidic slags. By coupling this database with other evaluated databases, such as those for molten metal and gaseous phases, and with general software for Gibbs energy minimization, practically important slag/metal/gas/solid equilibria can be computed such as S-distribution ratios.
Thermodynamic forward modeling of retrogressive hydration reactions induced by geofluid infiltration
Kuwatani, Tatsu; Toriumi, Mitsuhiro
2017-01-01
We have developed a new methodology for forward analysis of retrogressive hydration (rehydration) reactions by an improved thermodynamic forward modeling technique based on a differential thermodynamic approach (Gibbs' method). Based on natural observations and theoretical considerations, the progress of a rehydration reaction is modeled by incorporating a change in the effective bulk composition on account of the breakdown of the non-equilibrated phase and the amount of water infiltration into the system. Forward analyses of rehydration reactions under greenschist-facies conditions show that (1) the reaction progress of rehydration is proportional to the external water supply, and (2) the mineral compositions of equilibrated minerals are mainly controlled by P- T conditions and are similar to those in the global equilibrium model. Calculated results are in accordance with natural observations of rehydration reactions in greenschist-facies rocks, which supports the validity of the proposed model. The proposed model can be used as a basic forward model for various inversion analyses and numerical simulations and thus to understand the distribution and behavior of geofluids.[Figure not available: see fulltext.
Vrabec, J; Buchhauser, U; Meyer-Pittroff, R; Hasse, H
2009-01-01
For the design and optimization of CO2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model based on Henry's law constants, are proposed for the ternary mixture N2+O2+CO2. Pure substance parameters of the Peng-Robinson EOS are taken from the literature, whereas the binary parameters of the Van der Waals one-fluid mixing rule are adjusted to experimental binary VLE data. The Peng-Robinson EOS describes both binary and ternary experimental data well, except at high pressures approaching the critical region. A molecular model is validated by simulation using binary and ternary experimental VLE data. On the basis of this model, the Henry's law constants of N2 and O2 in CO2 are predicted by molecular simulation. An easy-to-use thermodynamic model, based on those Henry's law constants, is developed to reliably describe the VLE in the CO2-rich region.
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.
Wu, Yue-Liang
2013-01-01
To understand better the quantum structure of field theory and standard model in particle physics, it is necessary to investigate carefully the divergence structure in quantum field theories (QFTs) and work out a consistent framework to avoid infinities. The divergence has got us into trouble since developing quantum electrodynamics in 1930s, its treatment via the renormalization scheme is satisfied not by all physicists, like Dirac and Feynman who have made serious criticisms. The renormalization group analysis reveals that QFTs can in general be defined fundamentally with the meaningful energy scale that has some physical significance, which motivates us to develop a new symmetry-preserving and infinity-free regularization scheme called loop regularization (LORE). A simple regularization prescription in LORE is realized based on a manifest postulation that a loop divergence with a power counting dimension larger than and equal to the space-time dimension must vanish. The LORE method is achieved without modi...
Yu, Lang; Huang, Mei
2015-01-01
We study the chiral phase transition in the presence of the chiral chemical potential $\\mu_5$ using the two-flavor Nambu--Jona-Lasinio model. In particular, we analyze the reason why one can obtain two opposite behaviors of the chiral critical temperature as a function of $\\mu_5$ in the framework of different regularization schemes. We compare the modifications of the chiral condensate and the critical temperature due to $\\mu_5$ in different regularization schemes, analytically and numerically. Finally, we find that, for the conventional hard-cutoff regularization scheme, the increasing dependence of the critical temperature on the chiral chemical potential is an artifact, which is caused by the fact that it does not include complete contribution from the thermal fluctuations. When the thermal contribution is fully taken into account, the chiral critical temperature should decrease with $\\mu_5$.
Bio-inspired Artificial Intelligence: А Generalized Net Model of the Regularization Process in MLP
Stanimir Surchev
2013-10-01
Full Text Available Many objects and processes inspired by the nature have been recreated by the scientists. The inspiration to create a Multilayer Neural Network came from human brain as member of the group. It possesses complicated structure and it is difficult to recreate, because of the existence of too many processes that require different solving methods. The aim of the following paper is to describe one of the methods that improve learning process of Artificial Neural Network. The proposed generalized net method presents Regularization process in Multilayer Neural Network. The purpose of verification is to protect the neural network from overfitting. The regularization is commonly used in neural network training process. Many methods of verification are present, the subject of interest is the one known as Regularization. It contains function in order to set weights and biases with smaller values to protect from overfitting.
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
A set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data
Eckl, Bernhard; Hasse, Hans
2009-01-01
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic data. The geometry of the molecular models is specified according to the atom positions determined by QM energy minimization. The electrostatic interactions are modeled by reducing the electron density distribution to point dipoles and point quadrupoles located in the center of mass of the molecules. Dispersive and repulsive interactions are described by Lennard-Jones sites, for which the parameters are iteratively optimized to experimental vapor-liquid equilibrium (VLE) data, i.e. vapor pressure, saturated liquid density, and enthalpy of vaporization of the considered substance. The proposed modeling strategy was applied to a sample set of ten molecules from different substance classes. New molecular models are presented for iso-butane, cyclohexane, formaldehyde, dimethyl...
de Oliveira, Mário J
2017-01-01
This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions. These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This new edit...
Oliveira, Mário J
2013-01-01
This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions. These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This textbo...
A deformation and thermodynamic model for hydride precipitation kinetics in spent fuel cladding
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.
Industrial-scale Fixed-bed Coal Gasification:Modeling, Simulation and Thermodynamic Analysis
何畅; 冯霄; 李安学; 刘永健
2014-01-01
We have developed a process model to simulate the behavior of an industrial-scale pressurized Lurgi fixed-bed coal gasifier using Aspen Plus and General Algebraic Modeling System (GAMS). Reaction characteristics in the fixed-bed gasifier comprising four sequential reaction zones-drying, pyrolysis, combustion and gasification are respectively modeled. A non-linear programming (NLP) model is developed for the pyrolysis zone to estimate the products composition which includes char, coal gases and distillable liquids. A four-stage model with restricted equilibrium temperature is used to study the thermodynamic equilibrium characteristics and calculate the composi-tion of syngas in the combustion and gasification zones. The thermodynamic analysis shows that the exergetic effi-ciency of the fixed-bed gasifier is mainly determined by the oxygen/coal ratio. The exergetic efficiency of the proc-ess will reach an optimum value of 78.3%when the oxygen/coal and steam/coal mass ratios are 0.14 and 0.80, re-spectively.
Thermodynamic modeling of Al–U–X (X = Si,Zr)
Rabin, Daniel; Shneck, Roni Z. [Department of Materials Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); Rafailov, Gennady [Department of Materials Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); NRCN, P.O. Box 9001, Beer-Sheva 84190 (Israel); Dahan, Isaac [NRCN, P.O. Box 9001, Beer-Sheva 84190 (Israel); Meshi, Louisa [Department of Materials Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); Brosh, Eli, E-mail: ebrosh1@gmail.com [NRCN, P.O. Box 9001, Beer-Sheva 84190 (Israel)
2015-09-15
Highlights: • Thermodynamic models of the U–Al–Si and U–Al–Zr systems were constructed. • The extrapolation methods of the ternary liquid phase were explored. • The order–disorder transition of the U(Al,Si){sub 3} phase was modeled. • New experiments fix the composition of U(Al,Si){sub 3} in equilibrium with Al and Si. • Effects of Si on microstructures of solidified U–Al alloys are clarified. - Abstract: Thermodynamic models are constructed for the U–Al–Si and U–A–Zr ternary alloy systems using the CALPHAD (CALculation of PHAse Diagrams) method. For the U–Al–Zr system the modeling covers only the aluminum-rich corner (from 100 at% to 67 at% Al) and is based only on literature data. For the U–Al–Si system, the whole range of compositions is covered and new key experiments were done in the uranium-poor region of the U–Al–Si system. These experiments have shown that under conditions of equilibrium with Al and Si, the Si-content of the U(Al,Si){sub 3} is significantly higher than reported by earlier works. Different extrapolation methods were tried for the Gibbs energy of the liquid phase. However, it was found that for the U–Al–Si and U–Al–Zr systems, symmetric Muggianu method and the asymmetric method by Hillert give similar predictions. The constructed thermodynamic database was investigated by calculating isothermal sections, vertical sections and the liquidus projection. The calculated diagrams are in reasonable agreement with experimental data. Finally, solidification simulation (Scheil simulation) was done in order to assess the phases obtained in solidification as a function of the silicon addition to U–Al alloys.
Thermodynamic modeling of the La-Mg-Y system and Mg-based alloys database
DU Zhenmin; GUO Cuiping; LI Changrong; ZHANG Weijing
2006-01-01
As an example of the La-Mg-Y system, the method how to set up the thermodynamic model of individual phases was introduced in the process of thermodynamic optimization. The solution phases (liquid, body-centered cubic,face-centered cubic, hexagonal close-packed and double hexagonal close-packed) were modeled with the Redlich-Kister equation. The compound energy model has been used to describe the thermodynamic functions of the intermetallic compounds in the La-Mg-Y systems. The compounds Mg2Y, Mg24Y5, Mg12La, Mg17La2, Mg41La5, Mg3La and Mg2La in the La-Mg-Y system were treated as the formulae (Mg, Y)2(La,Mg, Y), Mg24(La,Mg, Y)4Y, Mg12(La, Y), Mg17(La, Y)2,Mg41(La,Y)5, Mg3(La,Mg,Y) and Mg2(La,Y), respectively. A model (La,Mg,Y)0.5(La,Mg,Y)0.5 was applied to describe the compound MgM formed by MgLa and MgY in order to cope with the order-disorder transition between body-centered cubic solution (A2) and MgM with CsCl-type structure (B2) in the La-Mg-Y system. The Gibbs energies of individual phases were optimized in the La-Mg, La-Y and La-Mg-Y systems by CALPHAD technique. The projection of the liquidus surfaces for the La-Mg-Y system was predicted. The Mg-based alloys database including 36 binary and 15 ternary systems formed by Mg, Al, Cu, Ni, Mn, Zn and rare earth elements was set up in SGTE standard.
A thermodynamically consistent model of the post-translational Kai circadian clock
Lubensky, David K.; ten Wolde, Pieter Rein
2017-01-01
The principal pacemaker of the circadian clock of the cyanobacterium S. elongatus is a protein phosphorylation cycle consisting of three proteins, KaiA, KaiB and KaiC. KaiC forms a homohexamer, with each monomer consisting of two domains, CI and CII. Both domains can bind and hydrolyze ATP, but only the CII domain can be phosphorylated, at two residues, in a well-defined sequence. While this system has been studied extensively, how the clock is driven thermodynamically has remained elusive. Inspired by recent experimental observations and building on ideas from previous mathematical models, we present a new, thermodynamically consistent, statistical-mechanical model of the clock. At its heart are two main ideas: i) ATP hydrolysis in the CI domain provides the thermodynamic driving force for the clock, switching KaiC between an active conformational state in which its phosphorylation level tends to rise and an inactive one in which it tends to fall; ii) phosphorylation of the CII domain provides the timer for the hydrolysis in the CI domain. The model also naturally explains how KaiA, by acting as a nucleotide exchange factor, can stimulate phosphorylation of KaiC, and how the differential affinity of KaiA for the different KaiC phosphoforms generates the characteristic temporal order of KaiC phosphorylation. As the phosphorylation level in the CII domain rises, the release of ADP from CI slows down, making the inactive conformational state of KaiC more stable. In the inactive state, KaiC binds KaiB, which not only stabilizes this state further, but also leads to the sequestration of KaiA, and hence to KaiC dephosphorylation. Using a dedicated kinetic Monte Carlo algorithm, which makes it possible to efficiently simulate this system consisting of more than a billion reactions, we show that the model can describe a wealth of experimental data. PMID:28296888
Pestana, Dinis D.; Aleixo, Sandra M.; Rocha, J. Leonel
Classical central limit theorems, culminating in the theory of infinite divisibility, accurately describe the behaviour of stochastic phenomena with asymptotically negligible components. The classical theory fails when a single component may assume an extreme protagonism. The early developments of the speculation theory didn't incorporate the pioneer work of Pareto on heavy tailed models, and the proper setup to conciliate regularity and abrupt changes, in a wide range of natural phenomena, is Karamata's concept of regular variation and the role it plays in the theory of domains of attraction, [8], and Resnick's tail equivalence leading to the importance of generalized Pareto distribution is the scope of extreme value theory, [13]. Waliszewski and Konarski discussed the applicability of the Gompertz curve and its fractal behaviour for instance in modeling healthy and neoplasic cells tissue growth, [15]. Gompertz function is the Gumbel extreme value model, whose broad domain of attraction contains intermediate tail weight laws with a wide range of behaviour. Aleixo et al. investigated fractality associated with Beta (p,q) models, [1], [2], [10] and [11]. In this work, we introduce a new family of probability density functions tied to the classical beta family, the Beta*(p,q) models, some of which are generalized Pareto, that span the possible regular variation of tails. We extend the investigation to other extreme stable models, namely Fréchet's and Weibull's types in the General Extreme Value (GEV) model.
Thermodynamic re-modelling of the ternary Al–Cr–Ti system with refined Al–Cr description
Witusiewicz, V.T., E-mail: v.vitusevych@access-technology.de [ACCESSe.V., Intzestr. 5, D-52072 Aachen (Germany); Bondar, A.A. [Frantsevich Institute for Problems of Materials Science, Krzhyzhanovsky Str. 3, 03680 Kyiv (Ukraine); Hecht, U. [ACCESSe.V., Intzestr. 5, D-52072 Aachen (Germany); Velikanova, T.Ya. [Frantsevich Institute for Problems of Materials Science, Krzhyzhanovsky Str. 3, 03680 Kyiv (Ukraine)
2015-09-25
Highlights: • Thermodynamic refinement of the Al–Cr system. • Key experimental investigations of the ternary Al–Cr–Ti alloys. • Thermodynamic modelling of the complete Al–Cr–Ti system. - Abstract: In the present paper, the ternary Al–Cr–Ti and binary constituent Al–Cr systems are thermodynamically re-modelled based on new experimental information reported in the literature within the past few years. Few key experiments were performed with selected ternary alloys in order to complement data on phase equilibria in the composition range of common TiAl-based alloys. Six sample compositions were prepared and analyzed in the as-cast and annealed conditions by means of SEM/EDS, XRD and DTA techniques. The elaborated thermodynamic description was applied to calculate selected phase equilibria as to provide a comparison between calculated and experimental results. The calculations are shown to reproduce the experimental data reasonably well.
Do Labour Market Programmes Necessarily Crowd out Regular Employment? A Matching Model Analysis
Miller, J.G.
1996-01-01
It is often claimed that the usage of labour market programmes will necessarily crowd out regular employment (see, for example, Holmlund & Lindén (1993)). As a result, it could be argued that, despite their probable negative impact on unemployment, the overall benefits of using labour market program
On the construction of discrete filters for symmetry-preserving regularization models
Trias, F.X.; Verstappen, R.W.C.P.
2011-01-01
Since direct numerical simulations cannot be computed at high Reynolds numbers, a dynamically less complex formulation is sought. In the quest for such a formulation, we consider regularizations of the convective term that preserve the symmetry and conservation properties exactly. This requirement y
Methods to Increase the Robustness of Finite-Volume Flow Models in Thermodynamic Systems
Sylvain Quoilin
2014-03-01
Full Text Available This paper addresses the issues linked to simulation failures during integration in finite-volume flow models, especially those involving a two-phase state. This kind of model is particularly useful when modeling 1D heat exchangers or piping, e.g., in thermodynamic cycles involving a phase change. Issues, such as chattering or stiff systems, can lead to low simulation speed, instabilities and simulation failures. In the particular case of two-phase flow models, they are usually linked to a discontinuity in the density derivative between the liquid and two-phase zones. In this work, several methods to tackle numerical problems are developed, described, implemented and compared. In addition, methods available in the literature are also implemented and compared to the proposed approaches. Results suggest that the robustness of the models can be significantly increased with these different methods, at the price of a small increase of the error in the mass and energy balances.
PallabGhosh
2003-01-01
Nanofiltration separation has become a popular technique for removing large organic molecules and inorganic substances from water. It is achieved by a combination of three mechanisms: electrostatic repulsion,sieving and diffusion. In the present work, a model based on irreversible thermodynamics is extended and used to estimate rejection of inorganic salts and organic substances. Binary systems are modeled, where the feed contains an ion that is much less permeable to the membrane as compared with the other ion. The two model parameters are estimated by fitting the model to the experimental data. Variation of these parameters with the composition of the feed is described by an empirical correlation. This work attempts to describe transport through the nanofiltration membranes bv a simple model.
Resolution of conflicting views on thermodynamics of glass transition: A unified model
K T Jacob; Sagar Prabhudev; R M Mallya
2010-10-01
Classical description of thermodynamic properties during glass transition has been questioned by the entropy-loss model. The uncompensated loss of entropy at the glass transition temperature and zero residual entropy is at the heart of the controversy. Both the models are critically reviewed. A unified model is presented which incorporates features of both entropy loss and residual entropy. It implies two different types of contributions to the entropy of the supercooled liquid, one of which vanishes at the transition and the other which contributes to residual entropy. Entropy gain during spontaneous relaxation of glass, and the nature of heat capacity ‘hysteresis’ during cooling and heating through the glass transition range support the proposed model. Experiments are outlined for differentiating between the models.
A molecular thermodynamic model for the stability of hepatitis B capsids
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.
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.
Thermodynamic database development-modeling and phase diagram calculations in oxide systems
Arthur D. Pelton
2006-01-01
The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and optimized data for thousands of compounds and hundreds of multicomponent solutions of solid and liquid metals, oxides, salts, sulfides, etc. The databases are automatically accessed by user-friendly software that calculates complex multiphase equilibria in large multicomponent systems for a wide variety of possible input/output constraints. The databases for solutions have been developed by critical evaluation/optimization of all available phase equilibrium and thermodynamic data. The databases contain parameters of models specifically developed for different types of solutions involving sublattices, ordering, etc. Through the optimization process, model parameters are found which reproduce all thermodynamic and phase equilibrium data within experimental error limits and permit extrapolation into regions of temperature and composition where data are unavailable. The present article focuses on the databases for solid and liquid oxide phases involving 25 elements. A short review of the available databases is presented along with the models used for the molten slag and the solid solutions such as spinel, pyroxene, olivine, monoxide, corundum, etc. The critical evaluation/optimization procedure is outlined using examples from the A12O3-SiO2-CaO-FeO-Fe2O3 system. Sample calculations are presented in which the oxide databases are used in conjunction with the FactSage databases for metallic and other phases. In particular, the use of the FactSage module for the calculation of multicomponent phase diagrams is illustrated.
An Irreversible Thermodynamics Model for Graphite Sublimation in Intense Radiation Environments.
1980-09-15
AD-AOG9 405 AEROSPACE CORP EL SEGUNDO CA VEHICLE ENGINEERING DIV F/IG 7/4 AN IRREVERSIBLE THERMODYNAMICS MODEL FOR GRAPHITE SUBLIMATION I--ETC(U) SEP...approved for The Aerospace Corporation by E. G. Hertler of the Vehicle Engineering Division and W. P. Thompson of the Space Plans Directorate. The Air Force...reason for this nonuniqueness is illustrated in Fig. 3. The sum of the species partial pressures and the sum of the species vapor pressures are shown
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.
A reduced thermodynamic model on the formation of the Nansha warm water
CAI Shuqun; GAN Zijun; LI Chiwai; LONG Xiaomin; DONG Danpeng
2004-01-01
A reduced vertically integrated upper mixed layer model is set up to numerically study the thermodynamic process of the formation of the "Nansha warm water"(NWW) in the Nansha Islands sea areas in spring. According to the numerical experiments, it is shown that, in spring, the formation of the NWW is mainly due to the sea surface net heat flux and the local weak current strength; the contribution from temperature advection transport and warm water exchange with the outer seas (Sulu Sea or south of Sunda shelf) is very little. In the sea areas where the current is strong, the advection may also play an important role in the temperature field.
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.
Sparks, Rachel; Madabhushi, Anant
2012-03-01
Gleason patterns of prostate cancer histopathology, characterized primarily by morphological and architectural attributes of histological structures (glands and nuclei), have been found to be highly correlated with disease aggressiveness and patient outcome. Gleason patterns 4 and 5 are highly correlated with more aggressive disease and poorer patient outcome, while Gleason patterns 1-3 tend to reflect more favorable patient outcome. Because Gleason grading is done manually by a pathologist visually examining glass (or digital) slides, subtle morphologic and architectural differences of histological attributes may result in grading errors and hence cause high inter-observer variability. Recently some researchers have proposed computerized decision support systems to automatically grade Gleason patterns by using features pertaining to nuclear architecture, gland morphology, as well as tissue texture. Automated characterization of gland morphology has been shown to distinguish between intermediate Gleason patterns 3 and 4 with high accuracy. Manifold learning (ML) schemes attempt to generate a low dimensional manifold representation of a higher dimensional feature space while simultaneously preserving nonlinear relationships between object instances. Classification can then be performed in the low dimensional space with high accuracy. However ML is sensitive to the samples contained in the dataset; changes in the dataset may alter the manifold structure. In this paper we present a manifold regularization technique to constrain the low dimensional manifold to a specific range of possible manifold shapes, the range being determined via a statistical shape model of manifolds (SSMM). In this work we demonstrate applications of the SSMM in (1) identifying samples on the manifold which contain noise, defined as those samples which deviate from the SSMM, and (2) accurate out-of-sample extrapolation (OSE) of newly acquired samples onto a manifold constrained by the SSMM. We
Kou, Jisheng
2016-01-01
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 a latest alternative 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 two 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 dem...
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.
Zimmermann, Eva; Seifert, Udo
2015-02-01
Many single-molecule experiments for molecular motors comprise not only the motor but also large probe particles coupled to it. The theoretical analysis of these assays, however, often takes into account only the degrees of freedom representing the motor. We present a coarse-graining method that maps a model comprising two coupled degrees of freedom which represent motor and probe particle to such an effective one-particle model by eliminating the dynamics of the probe particle in a thermodynamically and dynamically consistent way. The coarse-grained rates obey a local detailed balance condition and reproduce the net currents. Moreover, the average entropy production as well as the thermodynamic efficiency is invariant under this coarse-graining procedure. Our analysis reveals that only by assuming unrealistically fast probe particles, the coarse-grained transition rates coincide with the transition rates of the traditionally used one-particle motor models. Additionally, we find that for multicyclic motors the stall force can depend on the probe size. We apply this coarse-graining method to specific case studies of the F(1)-ATPase and the kinesin motor.
Revisiting the thermodynamic modelling of type I gas-hydroquinone clathrates.
Conde, M M; Torré, J P; Miqueu, C
2016-04-21
Under specific pressure and temperature conditions, certain gaseous species can be engaged in a host lattice of hydroquinone molecules, forming a supramolecular entity called a gas hydroquinone clathrate. This study is devoted to the thermodynamic modelling of type I hydroquinone clathrates. The gases considered in this work are argon, krypton, xenon, methane, nitrogen, oxygen and hydrogen sulphide. The basic van der Waals and Platteeuw model, which is, for example, not able to predict well the phase equilibrium properties of such clathrates at high temperature, is modified and extended by considering first the solubility of the guest in solid HQ and then the mutual interactions between the gaseous molecules inside the clathrate structure (i.e. guest-guest interactions). Other improvements of the basic theory, such as the choice of the reference state, are proposed, and a unique set of thermodynamic parameters valid for all the studied guests are finally calculated. Very good agreement is obtained between the model predictions and the experimental data available in the literature. Our results clearly demonstrate that the highest level of theory is necessary to describe well both the triphasic equilibrium line (where the HQ clathrate, the native hydroquinone HQα and the gas coexist), the occupancy of the guest in the clathrate, and the intercalation enthalpy.
Response of an ocean general circulation model to wind and thermodynamic forcings
A Chakraborty; H C Upadhyaya; O P Sharma
2000-09-01
The stretched-coordinate ocean general circulation model has been designed to study the observed variability due to wind and thermodynamic forcings. The model domain extends from 60°N to 60°S and cyclically continuous in the longitudinal direction. The horizontal resolution is 5° × 5° and 9 discrete vertical levels. First a spin-up experiment has been done with ECMWF-AMIP 1979 January mean fields. The wind stress, ambient atmospheric temperature, evaporation and precipitation have been used in order to derive mechanical and thermodynamical surface forcings. Next, the experiment has been extended for another 30 years (3 cycles each of 10 year period) with varying surface boundary conditions (from January 1979 to December 1988 of ECMWF-AMIP monthly fields for each cycle) along with 120 years extended spin-up control run's results as initial conditions. The results presented here are for the last 10 years simulations. The preliminary results of this experiment show that the model is capable of simulating some of the general features and the pattern of interannual variability of the ocean.
Thermodynamic constitutive model for load-biased thermal cycling test of shape memory alloy
Young, Sung, E-mail: ysy@kut.ac.kr [Korea University of Technology and Education, Chonan (Korea, Republic of); Nam, Tae-Hyun, E-mail: tahynam@gnu.ac.kr [School of Materials Science and Engineering and ERI, Gyeongsang National University, 900 Gazwadong, Jinju, Gyeongnam 660-701 (Korea, Republic of)
2013-12-15
Graphical abstract: - Highlights: • Thermodynamic calculation model for martensitic transformation of shape memory alloy was proposed. • Evolution of the self-accommodation was considered independently by a rate-dependent kinetic equation. • Finite element calculation was conducted for B2–B19′ transformation of Ti–44.5Ni–5Cu–0.5 V (at.%). • Three-dimensional numerical results predict the macroscopic strain under bias loading accurately. - Abstract: This paper presents a three-dimensional calculation model for martensitic phase transformation of shape memory alloy. Constitutive model based on thermodynamic theory was provided. The average behavior was accounted for by considering the volume fraction of each martensitic variant in the material. Evolution of the volume fraction of each variant was determined by a rate-dependent kinetic equation. We assumed that nucleation rate is faster for the self-accommodation than for the stress-induced variants. Three-dimensional finite element analysis was conducted and the results were compared with the experimental data of Ti–44.5Ni–5Cu–0.5 V (at.%) alloy under bias loading.
Latent Heating Retrieval from TRMM Observations Using a Simplified Thermodynamic Model
Grecu, Mircea; Olson, William S.
2003-01-01
A procedure for the retrieval of hydrometeor latent heating from TRMM active and passive observations is presented. The procedure is based on current methods for estimating multiple-species hydrometeor profiles from TRMM observations. The species include: cloud water, cloud ice, rain, and graupel (or snow). A three-dimensional wind field is prescribed based on the retrieved hydrometeor profiles, and, assuming a steady-state, the sources and sinks in the hydrometeor conservation equations are determined. Then, the momentum and thermodynamic equations, in which the heating and cooling are derived from the hydrometeor sources and sinks, are integrated one step forward in time. The hydrometeor sources and sinks are reevaluated based on the new wind field, and the momentum and thermodynamic equations are integrated one more step. The reevalution-integration process is repeated until a steady state is reached. The procedure is tested using cloud model simulations. Cloud-model derived fields are used to synthesize TRMM observations, from which hydrometeor profiles are derived. The procedure is applied to the retrieved hydrometeor profiles, and the latent heating estimates are compared to the actual latent heating produced by the cloud model. Examples of procedure's applications to real TRMM data are also provided.
Thermodynamic model for glass forming ability of ternary metallic glass systems
无
2001-01-01
The thermodynamic model of multicomponent chemical short range order (MCSRO) was established in order to evaluate the glass forming ability (GFA) of ternary alloys. Comprehensive numerical calculations using MSCRO software were conducted to obtain the composition dependence of the MCSRO undercooling in Zr-Ni-Cu, Zr-Si-Cu and Pd-Si-Cu ternary systems. By the MCSRO undercooling principle, the composition range of Zr-Ni-Cu system with optimum GFA is determined to be 62.5～75Zr, 5～20Cu, 12.5～25Ni (n(Ni)/n(Cu)=1～5). The TTT curves of Zr-Ni-Cu system were also calculated based on the MCSRO model. The critical cooling rates for Zr-based alloy with deep MSCRO undercooling are estimated to be as low as 100?K/s, which is consistent with the practical cooling rate in the preparation of Zr-based bulk metallic glass (BMG). The calculation also illustrates that the easy glass forming systems such as Pd-based alloys exhibit an extraordinary deep MCSRO undercooling. It is shown that the thermodynamic model of MCSRO provides an effective method for the alloy designing of BMG.
Thermodynamics and higher order moments in SU(3) linear σ-model with gluonic quasiparticles
Nasser Tawfik, Abdel; Magdy, Niseem
2015-01-01
In the framework of the linear σ-model (LSM) with three quark flavors, the chiral phase diagram at finite temperature and density is investigated. For temperatures higher than the critical temperature ({{T}c}), we added to the LSM the gluonic sector from the quasi-particle model (QPM), which assumes that the interacting gluons in the strongly interacting matter, the quark-gluon plasma (QGP), are phenomenologically the same as non-interacting massive quasi-particles. The dependence of the chiral condensates of strange and non-strange quarks on the temperature and chemical potential is analyzed. Then, we calculate the thermodynamics in the new approach (using a combination of the LSM and the QPM). Confronting the results with those from recent lattice quantum chromodynamics simulations reveals an excellent agreement for almost all thermodynamic quantities. The dependences of the first-order and second-order moments of the particle multiplicity on the chemical potential at fixed temperature are studied. These investigations are implemented through characterizing the large fluctuations accompanying the chiral phase transition. The results for the first-order and second-order moments are compared with those from the SU(3) Polyakov linear σ-model (PLSM). Also, the resulting phase diagrams deduced in the PLSM and the LSM+QPM are compared with each other.
A Combined Thermodynamic and Kinetic Model for Barite Prediction at Oil Reservoir Conditions
Zhen Wu, Bi Yun
of the literature (PhD Study 1). The reviewed dataset was used as starting point for geochemical speciation modelling and applied to predict the stability of sulphate minerals in North Sea oil field brines. Second, for modelling of high salinity solutions using the Pitzer ion interaction approach, the temperature......In marine environments, barite (BaSO4) is a key proxy that has been used for understanding the biological and chemical evolution of oceans and for tracking the origin of fluids. In the oil industry, barite scale can clog pipelines and pores in the reservoirs, reducing oil yield. The goal...... of this research was to develop a model, based on thermodynamics and kinetics, for predicting barite precipitation rates in saline waters at the pressures and temperatures of oil bearing reservoirs, using the geochemical modelling code PHREEQC. This task is complicated by the conditions where traditional methods...
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.
A Molecular Thermodynamic Model for Restricted Swelling Behaviors of Thermo-sensitive Hydrogel☆
Cheng Lian; Dongyan Zhi; Shouhong Xu; Honglai Liu
2014-01-01
A molecular thermodynamic model was developed for describing the restricted swelling behavior of a thermo-sensitive hydrogel confined in a limited space. The Gibbs free energy includes two contributions, the contribution of mixing of polymer and solvent calculated by using the lattice model of random polymer solution, and the con-tribution due to the elasticity of polymer network. This model can accurately describe the swel ing behavior of restricted hydrogels under uniaxial and biaxial constraints by using two model parameters. One is the interaction energy parameter between polymer network and solvent, and the other is the size parameter depending on the degree of cross-linking. The calculated results show that the swelling ratio reduces significantly and the phase transition temperature decreases slightly as the restricted degree increases, which agree wel with the experi-mental data.
Lanzetta, F; Baucour, P
2016-01-01
Different economical configurations, due for instance to the relative cost of the fuel it consumes, can push a heat engine into operating whether at maximum efficiency or at maximum power produced. Any relevant design of such system hence needs to be based, at least partly, on the knowledge of its specific "power vs. efficiency" characteristic curve. However, even when a simple model is used to describe the engine, obtained for example thanks to Finite Dimensions Thermodynamics, such characteristic curve is often difficult to obtain and takes an explicit form only for the simplest of these models. When more realistic models are considered, including complex internal subsystems or processes, an explicit expression for this curve is practically impossible to obtain. In this paper, we propose to use the called Graham's scan algorithm in order to directly obtain the power vs. efficiency curve of a realistic Stirling engine model, which includes heat leakage, regenerator effectiveness, as well as internal and exte...
Quality by design--thermodynamic modelling of chromatographic separation of proteins.
Mollerup, Jørgen M; Hansen, Thomas Budde; Kidal, Steffen; Staby, Arne
2008-01-11
A desired goal of the PAT framework is to design and develop well-understood processes that will consistently ensure a predefined quality at the end of the manufacturing process. Such procedures would be consistent with the basic tenet of quality by design and could reduce risks to quality and regulatory concerns while improving efficiency. To support a more in-depth understanding of the design and development of a chromatographic purification process the paper discusses the general thermodynamic principles of ligand-binding and models of multi-component adsorption in ion-exchange and hydrophobic chromatography. The parameters in the models are easy to determine and have a well-defined physical significance. Examples demonstrate how the model parameters can be determined from experimental data and in order to validate the model, simulated chromatograms are compared to the corresponding experimental chromatograms. Finally it is demonstrated how a simulation can be used to explain an aberration.
Zuend, A.; Marcolli, C.; Luo, B.; Peter, T.
2008-12-01
Tropospheric aerosol particles contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behavior. While the thermodynamics of aqueous inorganic systems at atmospheric temperatures are well established, little is known about the physicochemistry of mixed organic-inorganic particles. Salting-out and salting-in effects result from organic-inorganic interactions and are used to improve industrial separation processes. In the atmosphere, they may influence the aerosol phases. Liquid-liquid phase separations into a mainly polar (aqueous) and a less polar organic phase may considerably influence the gas/particle partitioning of semi-volatile substances compared to a single phase estimation. Moreover, the phases present in the aerosol define the reaction medium for heterogeneous and multiphase chemistry occurring in aerosol particles. A correct description of these phases is needed when gas- or cloud-phase reaction schemes are adapted to aerosols. Non-ideal thermodynamic behavior in mixtures is usually described by an expression for the excess Gibbs energy. We present the group-contribution model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients), which explicitly accounts for molecular interactions between solution constituents, both organic and inorganic, to calculate activities, chemical potentials and the total Gibbs energy of mixed systems. This model allows to compute vapor-liquid (VLE), liquid-liquid (LLE) and solid-liquid (SLE) equilibria within one framework. Focusing on atmospheric applications we considered eight different cations, five anions and a wide range of alcohols/polyols as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are very well represented up to high ionic strength. We show that the semiempirical middle
Ito, Sosuke
2016-11-01
The transfer entropy is a well-established measure of information flow, which quantifies directed influence between two stochastic time series and has been shown to be useful in a variety fields of science. Here we introduce the transfer entropy of the backward time series called the backward transfer entropy, and show that the backward transfer entropy quantifies how far it is from dynamics to a hidden Markov model. Furthermore, we discuss physical interpretations of the backward transfer entropy in completely different settings of thermodynamics for information processing and the gambling with side information. In both settings of thermodynamics and the gambling, the backward transfer entropy characterizes a possible loss of some benefit, where the conventional transfer entropy characterizes a possible benefit. Our result implies the deep connection between thermodynamics and the gambling in the presence of information flow, and that the backward transfer entropy would be useful as a novel measure of information flow in nonequilibrium thermodynamics, biochemical sciences, economics and statistics.
A regularized model for impact in explicit dynamics applied to the split Hopkinson pressure bar
Otto, Peter; De Lorenzis, Laura; Unger, Jörg F.
2016-10-01
In the numerical simulation of impact phenomena, artificial oscillations can occur due to an instantaneous change of velocity in the contact area. In this paper, a nonlinear penalty regularization is used to avoid these oscillations. A particular focus is the investigation of higher order methods in space and time to increase the computational efficiency. The spatial discretization is realized by higher order spectral element methods that are characterized by a diagonal mass matrix. The time integration scheme is based on half-explicit Runge-Kutta scheme of fourth order. For the conditionally stable scheme, the critical time step is influenced by the penalty regularization. A framework is presented to adjust the penalty stiffness and the time step for a specific mesh to avoid oscillations. The methods presented in this paper are applied to 1D-simulations of a split Hopkinson pressure bar, which is commonly used for the investigation of materials under dynamic loading.
REE Zonation in Garnet: new insights from combined Thermodynamic and Diffusion Modelling
Witte, C.; Konrad-Schmolke, M.
2013-12-01
Compositional variation in garnet provides an excellent record of element transport within their host rocks, as it precisely reflects the interplay between thermodynamically-controlled nutrient demand and kinetically-constrained element availability during growth. Element availability is controlled by (1) the thermodynamically controlled element distribution among co-existing phases and (2) by matrix transport properties. Our task is to distinguish between factors controlling the availability of major- and trace-elements and to quantify their diffusion length scales but this is hindered by the fact that the interplay of different rate-limiting factors on garnet growth and composition are not fully understood. These processes comprise: (1) fractional garnet crystallisation, which continuously changes the effective, i.e. reacting, bulk rock chemistry (EBC), which in turn influences garnet proportion, growth rate and composition; (2) kinetically-controlled element availability, such that grain boundary diffusion in the host rock's interconnecting transport matrix (ITM) or surface processes in reacting phases cannot keep pace with the material required for garnet nucleation and growth in homogeneous thermodynamic equilibrium with the coexisting phase assemblage and (3) reaction-controlled trace element availability in the host rock, which is often reflected in discontinuous trace element zoning patterns in garnet. A 1D diffusion and reaction model was developed to investigate REE distribution patterns in garnet. It combines PERPLEX thermodynamic forward modelling for a bulk rock composition along a P-T-path with control of diffusion rates in the matrix fluid which acts as a transport medium in the intergranular space. Initial REE distribution is controlled by standard distribution coefficients. Reactant phases are the source of REE and product minerals fractionate REE from the transport medium. Thus the uptake of REE in garnet is regulated by: (1) thermodynamically
Svendsen, B.; Hutter, K.; Laloui, L.
This work deals with the thermodynamic formulation of constitutive models for materials whose quasi-static behaviour is governed by internal friction, e.g., dry granular materials. The process of internal friction is represented here phenomenologically with the help of a second-order, symmetric-tensor-valued internal variable. A general class of models for the evolution of this variable is considered, including as special cases a hypoelastic-like form for this relation as well as the hypoplastic form of Kolymbas (1991). The thermodynamic formulation is carried out in the context of the Müller-Liu entropy principle. Among other things, it is shown that for the hypoelastic-type models, a true equilibrium inelastic Cauchy stress exists. On the other hand, such a stress does not exist for the hypoplastic model due to its rate-independence and incremental non-linearity. With the help of a slight generalization of the notion of thermodynamic equilibrium, i.e., to thermodynamic ``quasi-equilibrium,'' however, such a Cauchy stress can be formulated for the hypoplastic model. As it turns out, this quasi-equilibrium for the Cauchy stress represents a thermodynamic generalization of the so-called quasi-static stress postulated for example by Goddard (1986) in the context of his viscoplastic model for a frictional-dissipative, and in particular for granular, materials.
Mokhtarian, Patricia; Bagley, Michael
2000-01-01
This paper develops measures of job and workplace perceptions, and examines the importance of those and other measures to the desired proportions of work time at each of three locations: regular workplace, home, and telecommuting center. Using data from 188 participants in the Neighborhood Telecenters Project, four job context perception factors were identified: productivity, job satisfaction, supervisor relationship, and co-worker interaction. Four generic workplace perception factors were i...
2003-01-01
An efficient numerical method is developed for the numerical solution of non-linear wave equations typified by the regularized long wave equation (RLW) and its generalization (GRLW). The method developed uses a pseudo-spectral (Fourier transform) treatment of the space dependence together with a linearized implicit scheme in time. An important advantage to be gained from the use of this method, is the ability to vary the mesh length, thereby reducing the computational time. Using a linearized...
Jacobs, M.H.G.; van den Berg, A.P.; Schmid-Fetzer, R.
2013-01-01
We use Kieffer's model to represent the vibrational density of states (VDoS) and thermodynamic properties of pure substances in pressure-temperature space. We show that this model can be simplified to a vibrational model in which the VDoS is represented by multiple Einstein frequencies without
Thermodynamic Modelling of Fe-Cr-Ni-Spinel Formation at the Light-Water Reactor Conditions
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
Experimental determination and thermodynamic modeling of the Ni-Re binary system
Yaqoob, Khurram [Chimie Metallurgique des Terres Rares (CMTR), Institut de Chimie et des Materiaux Paris-Est (ICMPE), 2-8 rue Henri Dunant, 94320 Thiais Cedex (France); Joubert, Jean-Marc, E-mail: jean-marc.joubert@icmpe.cnrs.fr [Chimie Metallurgique des Terres Rares (CMTR), Institut de Chimie et des Materiaux Paris-Est (ICMPE), 2-8 rue Henri Dunant, 94320 Thiais Cedex (France)
2012-12-15
The phase diagram of the Ni-Re binary system has been partially reinvestigated by chemical, structural and thermal characterization of the arc melted alloys. The experimental results obtained during the present investigation were combined with the literature data and a new phase diagram of the Ni-Re binary system is proposed. In comparison with the Ni-Re phase diagram proposed by Nash et al. in 1985 [1], significant differences in the homogeneity domains, freezing ranges and peritectic reaction temperature were evidenced. On the other hand, thermodynamic modeling of the studied system by using the new experimental information has also been carried out with the help of the CALPHAD method. The calculated Ni-Re phase diagram showed a good agreement with the selected experimental information. - Graphical abstract: Ni-Re phase diagram according to the present study. Highlights: Black-Right-Pointing-Pointer Re-investigation of the Ni-Re phase diagram. Black-Right-Pointing-Pointer Extended phase field of the hcp phase. Black-Right-Pointing-Pointer Different freezing ranges and peritectic reaction temperature. Black-Right-Pointing-Pointer Thermodynamic modeling of the studied system by using the CALPHAD method.
Thermal stability of pepsin: A predictive thermodynamic model of a multi-domain protein
Ali Asghar Rastegari
2017-03-01
Full Text Available Pepsin is generally used in the preparation of F(ab2 fragments from antibodies. The antibodies that are one of the largest and fastest growing categories of bio- pharmaceutical candidates. Differential scanning calorimetric is principally suitable method to follow the energetics of a multi-domain, fragment to perform a more exhaustive description of the thermodynamics in an associating system. The thermodynamical models of analysis include the construction of a simultaneous fitting of a theoretical expression. The expression depending on the equilibrium unfolding data from multimeric proteins that have a two-state monomer. The aim of the present study is considering the DSC data in connection with pepsin going through reversible thermal denaturation. Afterwards, we calculate the homology modeling identification of pepsin in complex multi-domain families with varied domain architectures. In order to analyze the DSC data, the thermal denaturation of multimer proteins were considered, the “two independent two-state sequential transitions with domains dissociation model” was introduced by using of the effective ΔG concept. The reversible unfolding of the protein description was followed by the two-state transition quantities which is a slower irreversible process of aggregation. The protein unfolding is best described by two non-ideal transitions, suggesting the presence of unfolding intermediates. These evaluations are also applicable for high throughput investigation of protein stability.
Yoozbashi, M.N., E-mail: N_Yoozbashi@sut.ac.ir [Faculty of Materials Engineering, Sahand University of Technology, Tabriz (Iran, Islamic Republic of); Yazdani, S., E-mail: Yazdani@sut.ac.ir [Faculty of Materials Engineering, Sahand University of Technology, Tabriz (Iran, Islamic Republic of)
2010-05-25
Nanostructured, low temperature bainitic steels with remarkable combination of ultimate tensile strength of about 2.5 GPa and high uniform elongation have been developed in the recent decade. To reduce the production cost of these steels, two chemical compositions were designed by using a thermodynamic model which was developed in Cambridge University by Bhadeshia. To attain optimum mechanical properties, the designed steels were transformed isothermally at the temperature range of 200-300 deg. C for different times. The optimum times for each temperature were estimated by evaluation of hardness and XRD results. The measurements of tensile properties and the fracture surface examination by scanning electron microscopy indicated that by modification of chemical composition the cost production of steel not only reduces, but also the mechanical properties particularly total elongation enhances slightly. The results of this study suggest that by using a thermodynamic model and without try and error it is possible to design a new steel with remarkable combination of mechanical properties.
A 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.
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.
沈志刚; 李世刚; 刘朝文; 张建文; 陈建峰
2005-01-01
A thermodynamic model has been developed to determine the reaction conditions favoring low temperature direct synthesis of barium titanate (BaTiO3). The method utilizes standard-state thermodynamic data for solid and aqueous species and a Debye-Hǔckel coefficients model to represent solution nonideality. The method has been used to generate phase stability diagrams that indicate the ranges of pH and reagent concentrations, for which various species predominate in the system at a given temperature. Also, yield diagrams have been constructed that indicate the concentration, pH and temperature conditions for which different yields of crystalline BaTiO3 can be obtained. The stability and yield diagrams have been used to predict the optimum synthesis conditions (e.g.,reagent concentrations, pH and temperature). Subsequently, these predictions have been experimentally verified.As a result, phase-pure perovskite BaTiO3 has been obtained at temperature ranging from 55 to 85℃ using BaCl2,TiCl4 as a source for Ba and Ti. and NaOH as a orecioitator.
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.
A Combined Thermodynamic and Kinetic Model for Barite Prediction at Oil Reservoir Conditions
Zhen Wu, Bi Yun
of this research was to develop a model, based on thermodynamics and kinetics, for predicting barite precipitation rates in saline waters at the pressures and temperatures of oil bearing reservoirs, using the geochemical modelling code PHREEQC. This task is complicated by the conditions where traditional methods....... Calculations for a well with seawater breakthrough results in an overestimation compared to scale samples, suggesting that significant amounts of barite precipitate in the reservoirs prior to entering to the wells. The combined model allows estimates of barite scaling rates that can be compared with field......In marine environments, barite (BaSO4) is a key proxy that has been used for understanding the biological and chemical evolution of oceans and for tracking the origin of fluids. In the oil industry, barite scale can clog pipelines and pores in the reservoirs, reducing oil yield. The goal...
Nguyen, Tuong-Van; Elmegaard, Brian
2016-01-01
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...
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.
A statistic-thermodynamic model for the DOM degradation in the estuary
Zheng, Quanan; Chen, Qin; Zhao, Haihong; Shi, Jiuxin; Cao, Yong; Wang, Dan
2008-03-01
This study aims to clarify the role of dissolved salts playing in the degradation process of terrestrial dissolved organic matter (DOM) at a scale of molecular movement. The molecular thermal movement is perpetual motion. In a multi-molecular system, this random motion also causes collision between the molecules. Seawater is a multi-molecular system consisting from water, salt, and terrestrial DOM molecules. This study attributes the DOM degradation in the estuary to the inelastic collision of DOM molecule with charged salt ions. From statistic-thermodynamic theories of molecular collision, the DOM degradation model and the DOM distribution model are derived. The models are validated by the field observations and satellite data. Thus, we conclude that the inelastic collision between the terrestrial DOM molecules and dissolved salt ions in seawater is a decisive dynamic mechanism for rapid loss of terrestrial DOM.
Thermodynamics and classification of cosmological models in the Horava-Lifshitz theory of gravity
Wang, Anzhong; Wu, Yumei, E-mail: anzhong_wang@baylor.edu, E-mail: yumei_wu@baylor.edu [GCAP-CASPER, Physics Department, Baylor University, Waco, TX 76798-7316 (United States)
2009-07-01
We study thermodynamics of cosmological models in the Horava-Lifshitz theory of gravity, and systematically investigate the evolution of the universe filled with a perfect fluid that has the equation of state p = wρ, where p and ρ denote, respectively, the pressure and energy density of the fluid, and w is an arbitrary real constant. Depending on specific values of the free parameters involved in the models, we classify all of them into various cases. In each case the main properties of the evolution are studied in detail, including the periods of deceleration and/or acceleration, and the existence of big bang, big crunch, and big rip singularities. We pay particular attention on models that may give rise to a bouncing universe.
无
2006-01-01
Radiative fluxes are of primary importance in the energy and mass balance of the sea-ice cover. Various parameterizations of the radiative fluxes are studied in a thermodynamic sea-ice model. Model outputs of the surface radiative and heat fluxes and mass balance are compared with observations. The contribution of short-wave radiation is limited to a long part of winter. Therefore, simple schemes are often sufficient. Errors in estimations of the short-wave radiation are due mainly to cloud effects and occasionally to multi-reflection between surface and ice crystals in the air. The long-wave radiation plays an important role in the ice surface heat and mass balance during most part of a winter. The effect of clouds on the accuracy of the simple radiative schemes is critical, which needs further attention. In general, the accuracy of an ice model depends on that of the radiative fluxes.
The Ti-Mn system revisited: experimental investigation and thermodynamic modelling.
Khan, A U; Brož, P; Premović, M; Pavlů, J; Vřeštál, J; Yan, X; Maccio, D; Saccone, A; Giester, G; Rogl, P
2016-08-17
As the Ti-Mn phase diagram is part of numerous ternary and higher order systems of technological importance, the present paper defines phase relations which have been experimentally established throughout this work from 800 °C to the melting range based on Differential Thermal Analyses (DTA), X-ray powder diffraction, metallography and Electron Probe Micro Analysis (EPMA) techniques on ∼50 alloys, which were prepared by arc melting or high frequency melting under high purity argon starting from freshly cleaned metal ingots. Novel compounds were identified and reaction isotherms were redefined accordingly. In the Ti-rich region a novel compound TiMn was detected, sandwiched between the known phases: TiMn1-x (∼45 at% Mn) and TiMn1+x (∼55 at% Mn). In the Mn-rich region the hitherto unknown crystal structure of TiMn∼3 was solved from X-ray single crystal diffraction data and found to be of a unique structure type Ti6(Ti1-xMnx)6Mn25 (x = 0.462; space group Pbam (#55); a = 0.79081(3) nm, b = 2.58557(9) nm, c = 0.47931(2) nm), which consists of two consecutive layers of the hexagonal MgZn2-type Laves phase (TiMn2) and a combined layer of alternate structure blocks of MgZn2 type and Zr4Al3 type. Whereas TiMn can be considered as a line compound (solubility range phase: Ti8(TixMn1-x)6Mn39, 80 to 84 at% Ti). Supported by ab initio calculations of the ground state energy for the Laves phase, the new experimental results enabled thermodynamic modelling of the entire Ti-Mn phase diagram providing a complete and novel set of thermodynamic data thus providing a sound basis for future thermodynamic predictions of higher order Ti-Mn-X-Y systems.
Yan, Xiao-Yong; Han, Xiao-Pu; Zhou, Tao; Wang, Bing-Hong
2011-12-01
We propose a simplified human regular mobility model to simulate an individual's daily travel with three sequential activities: commuting to workplace, going to do leisure activities and returning home. With the assumption that the individual has a constant travel speed and inferior limit of time at home and in work, we prove that the daily moving area of an individual is an ellipse, and finally obtain an exact solution of the gyration radius. The analytical solution captures the empirical observation well.
Models of thermodynamic and transport properties of POE VG68 and R410A/POE VG68 mixture
2008-01-01
The thermodynamic properties of a refrigerantoil mixture are the foundation to predict the performance of air-conditioning and refrigeration systems and to evaluate the influence of oil on heat transfer and pressure drop.Models of the thermodynamic and transport properties of POE VG68 and R410A/POE VG68 mixture were provided based on the analysis of state-of-the-art correlations.New models were developed by modifying the coefficients in existing correlations with multiple regression method according to experimental data.The maximum deviation of the predicted values of these models to the experimental data is within 5%.These models can be used for R410A/POE VG68 to obtain accurate and reliable thermodynamic and transport parameters to evaluate the influence of POE VG68 on the performance of an R410A air-conditioning and refrigeration system.
Mesmer, R.E.
1990-09-12
The purpose of this travel was for the traveler to participate in the 11th IUPAC International Conference on Chemical Thermodynamics and to present a paper of which he is co-author entitled The Transition from Strong-to-Weak Electrolyte Behavior Near the Critical Point of Water'' in the session on Solutions. The conference brought together nearly 500 scientists from around the world to discuss broad aspects of experimental thermodynamics and theoretical modeling. The traveler also visited the University of Karlsruhe to discuss current research with E.U. Franck and his collaborators. This institution has been for many years one of the leading centers for experimental studies on phase equilibrium and physical chemical studies especially on pure substances under the direction of Franck.
Hansen, Lars Kai; Rasmussen, Carl Edward; Svarer, C.
1994-01-01
Regularization, e.g., in the form of weight decay, is important for training and optimization of neural network architectures. In this work the authors provide a tool based on asymptotic sampling theory, for iterative estimation of weight decay parameters. The basic idea is to do a gradient descent...... in the estimated generalization error with respect to the regularization parameters. The scheme is implemented in the authors' Designer Net framework for network training and pruning, i.e., is based on the diagonal Hessian approximation. The scheme does not require essential computational overhead in addition...... to what is needed for training and pruning. The viability of the approach is demonstrated in an experiment concerning prediction of the chaotic Mackey-Glass series. The authors find that the optimized weight decays are relatively large for densely connected networks in the initial pruning phase, while...
Li, Yulan; Hu, Shenyang Y.; Sun, Xin; Khaleel, Mohammad A.
2011-06-15
Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubble evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink
C. M. Frazee; J. D. Christian
2004-02-01
To send calcine produced at Idaho National Engineering and Environmental Laboratory to the Yucca Mountain Project for disposal, characterization information will be required. To sample calcine from its existing storage location would require extensive personnel exposure. Sufficient analyses of the chemical composition of the calcine would be extremely difficult and very expensive. In support of characterization development, the chemical composition of calcine from Bin 3 of Calcine Solid Storage Facility II was thermodynamic modeled. This calcine was produced in the Waste Calcination Facility during its second processing campaign, operating with indirect heating at 400 C and 0.744 bar (0.734 atm) during processing of aluminum high-level liquid waste (first cycle extraction raffinate from reprocessing aluminum-clad fuels) from tanks WM-180 and -182 from December 27, 1966 through August 26, 1967. The current modeling effort documents the input compositional data (liquid feed and calciner off-gas) for Batches 300 - 620 and a methodology for estimating the calcine chemical composition. The results, along with assumptions and limitations of the thermodynamic calculations, will serve as a basis for benchmarking subsequent calculations. This will be done by comparing the predictions against extensive analytical results that are currently being obtained on representative samples of the modeled calcine. A commercial free-energy minimization program and database, HSC 5.1, was used to perform the thermodynamic calculations. Currently available experimental data and process information on the calcine were used to make judgments about specific phases and compounds to include and eliminate in the thermodynamic calculations. Some off-gas species were eliminated based on kinetics restrictions evidenced by experimental data and other estimates, and some calcine components and off-gas compounds were eliminated as improbable species (unreliable thermodynamic data). The current Yucca
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.
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.
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.
Bag model of hadrons, dual QCD thermodynamics and Quark-Gluon Plasma
Chandola, H C; Dehnen, H
2015-01-01
Using the grand canonical ensemble formulation of a multi-particle statistical system, the thermodynamical description of the dual QCD has been presented in terms of the bag model of hadrons and analyzed for the quark-gluon plasma phase of hadronic matter. The dual QCD bag construction has been shown to lead to the radial pressure on the bag surface in terms of the vector glueball masses of the magnetically condensed QCD vacuum. Constructing the grand canonical partition function to deal with the quark-gluon plasma phase of the non-strange hadrons, the energy density and the plasma pressure have been derived and used to understand the dynamics of the associated phase transition. The critical temperature for QGP-hadron phase transition has been derived and numerically estimated by using various thermodynamic considerations. A comparison of the values of the critical temperatures for QGP-hadron phase transition with those obtained for the deconfinement-phase transition, has been shown to lead to the relaxation ...
Serapinas, Petras, E-mail: serapinas@pfi.l [Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, 01108 Vilnius (Lithuania); Salkauskas, Julius; Ezerinskis, Zilvinas; Acus, Arturas [Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, 01108 Vilnius (Lithuania)
2010-01-15
Essentially higher ionization degree of small concentrations of elements in inductively coupled plasma in comparison to the ionization of pure elements is emphasized. This conclusion is used to determine the relative dependence of the sensitivity of the inductively coupled plasma mass spectrometer on the atomic mass. The possibility of evaluation of the ionization temperature and electron density from mass spectrometric signals is proposed. Temperatures about 7000 K and 8000 K were obtained from the ionization ratio dependences on ionization potentials. Electron densities of the order of magnitude 10{sup 15} cm{sup -3}, in excess to the local thermodynamic equilibrium values, follow from the application of the Saha equation to the measurement results and indicate the recombining character of the plasma in the mass spectrometer measurement region. Effects due to additional ionization from matrix were discussed. The effect is largest on minor abundant ionization state components. Matrix effect is restricted to some temperature interval, which depends on the whole matrix composition and the plasma state. The results show that the local thermodynamic equilibrium modeling, if adequately matching the sample composition, can be useful as a quantitative basis for both description of the plasma state and indication of the character of the nonequilibrium effects.
Modelling non-equilibrium thermodynamic systems from the speed-gradient principle
Khantuleva, Tatiana A.; Shalymov, Dmitry S.
2017-03-01
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'.
Caro, J A
2007-07-31
This research has two main objectives: (1) The development of computational tools to evaluate alloy properties, using the information contained in thermodynamic functions. We aim at improving the ability of classical potentials to account for complex alloy behavior; and (2) The application of these tools to predict properties of alloys under irradiation. Atomistic simulations of alloys at the empirical level face the challenge of correctly modeling basic thermodynamic properties. In the periods reported previously we develop a methodology to generalize many-body classic potentials to incorporate complex formation energy curves. Application to Fe-Cr allows us to predict the implications of the ab initio results of formation energy on the phase diagram of this alloy and to get a detailed insight into the processes leading to precipitation of {alpha}{prime} phase under irradiation. In particular in this period we report on the consequences of the negative heat of formation at low Cr composition on the short range order SRO existing in the {alpha} phase. We elaborate a simple description of SRO on a two phase alloy and compare the predictions with experiments. We provide a key to rationalize a diversity of experiments on SRO versus annealing time or irradiation dose.
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.
Huang Mingxin; Rivera-Diaz-del-Castillo, Pedro E J; Zwaag, Sybrand van der [Faculty of Aerospace Engineering, Delft University of Technology, Kluyverweg 1, 2629 HS, Delft (Netherlands); Bouaziz, Olivier, E-mail: mingxin.huang@arcelormittal.com [ArcelorMittal Maizieres, Research and Development, Voie Romaine-BP30320, 57283 Maizieres-les-Metz Cedex (France)
2009-07-15
Based on the theory of irreversible thermodynamics, the present work proposes a dislocation-based model to describe the plastic deformation of FCC metals over wide ranges of strain rates. The stress-strain behaviour and the evolution of the average dislocation density are derived. It is found that there is a transitional strain rate ({approx} 10{sup 4} s{sup -1}) over which the phonon drag effects appear, resulting in a significant increase in the flow stress and the average dislocation density. The model is applied to pure Cu deformed at room temperature and at strain rates ranging from 10{sup -5} to 10{sup 6} s{sup -1} showing good agreement with experimental results.
Thermodynamics of the two-dimensional XY model from functional renormalization
Jakubczyk, Pawel
2016-01-01
We solve the nonperturbative renormalization-group flow equations for the two-dimensional XY model at the truncation level of the (complete) second-order derivative expansion. We compute the thermodynamic properties in the high-temperature phase and compare the non-universal features specific to the XY model with results from Monte Carlo simulations. In particular, we study the position and magnitude of the specific heat peak as a function of temperature. The obtained results compare well with Monte Carlo simulations. We additionally gauge the accuracy of simplified nonperturbative renormalization-group treatments relying on $\\phi^4$-type truncations. Our computation indicates that such an approximation is insufficient in the high-$T$ phase and a correct analysis of the specific heat profile requires account of an infinite number of interaction vertices.