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
Energy Technology Data Exchange (ETDEWEB)
Das, Sudipta; Mamon, Abdulla Al [Visva-Bharati, Department of Physics, Santiniketan (India); Debnath, Ujjal [Indian Institute of Engineering Science and Technology, Department of Mathematics, Shibpur, Howrah (India)
2015-10-15
In this work, we have considered a non-canonical scalar field dark energy model in the framework of flat FRW background. It has also been assumed that the dark matter sector interacts with the non-canonical dark energy sector through some interaction term. Using the solutions for this interacting non-canonical scalar field dark energy model, we have investigated the validity of generalized second law (GSL) of thermodynamics in various scenarios using first law and area law of thermodynamics. For this purpose, we have assumed two types of horizons viz apparent horizon and event horizon for the universe and using first law of thermodynamics, we have examined the validity of GSL on both apparent and event horizons. Next, we have considered two types of entropy-corrections on apparent and event horizons. Using the modified area law, we have examined the validity of GSL of thermodynamics on apparent and event horizons under some restrictions of model parameters. (orig.)
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.
Canonical Ensemble Model for Black Hole Radiation
Indian Academy of Sciences (India)
Jingyi Zhang
2014-09-01
In this paper, a canonical ensemble model for the black hole quantum tunnelling radiation is introduced. In this model the probability distribution function corresponding to the emission shell is calculated to second order. The formula of pressure and internal energy of the thermal system is modified, and the fundamental equation of thermodynamics is also discussed.
Energy Technology Data Exchange (ETDEWEB)
Parvan, A.S. [Joint Institute for Nuclear Research, Bogoliubov Laboratory of Theoretical Physics, Dubna (Russian Federation); Horia Hulubei National Institute of Physics and Nuclear Engineering, Department of Theoretical Physics, Bucharest (Romania); Moldova Academy of Sciences, Institute of Applied Physics, Chisinau (Moldova, Republic of)
2015-09-15
In the present paper, the Tsallis statistics in the grand canonical ensemble was reconsidered in a general form. The thermodynamic properties of the nonrelativistic ideal gas of hadrons in the grand canonical ensemble was studied numerically and analytically in a finite volume and the thermodynamic limit. It was proved that the Tsallis statistics in the grand canonical ensemble satisfies the requirements of the equilibrium thermodynamics in the thermodynamic limit if the thermodynamic potential is a homogeneous function of the first order with respect to the extensive variables of state of the system and the entropic variable z = 1/(q - 1) is an extensive variable of state. The equivalence of canonical, microcanonical and grand canonical ensembles for the nonrelativistic ideal gas of hadrons was demonstrated. (orig.)
Process modelling on a canonical basis[Process modelling; Canonical modelling
Energy Technology Data Exchange (ETDEWEB)
Siepmann, Volker
2006-12-20
Based on an equation oriented solving strategy, this thesis investigates a new approach to process modelling. Homogeneous thermodynamic state functions represent consistent mathematical models of thermodynamic properties. Such state functions of solely extensive canonical state variables are the basis of this work, as they are natural objective functions in optimisation nodes to calculate thermodynamic equilibrium regarding phase-interaction and chemical reactions. Analytical state function derivatives are utilised within the solution process as well as interpreted as physical properties. By this approach, only a limited range of imaginable process constraints are considered, namely linear balance equations of state variables. A second-order update of source contributions to these balance equations is obtained by an additional constitutive equation system. These equations are general dependent on state variables and first-order sensitivities, and cover therefore practically all potential process constraints. Symbolic computation technology efficiently provides sparsity and derivative information of active equations to avoid performance problems regarding robustness and computational effort. A benefit of detaching the constitutive equation system is that the structure of the main equation system remains unaffected by these constraints, and a priori information allows to implement an efficient solving strategy and a concise error diagnosis. A tailor-made linear algebra library handles the sparse recursive block structures efficiently. The optimisation principle for single modules of thermodynamic equilibrium is extended to host entire process models. State variables of different modules interact through balance equations, representing material flows from one module to the other. To account for reusability and encapsulation of process module details, modular process modelling is supported by a recursive module structure. The second-order solving algorithm makes it
Thermodynamic signatures of an underlying quantum phase transition: A grand canonical approach
Energy Technology Data Exchange (ETDEWEB)
Jimenez, Kevin, E-mail: kfjimenezfals@gmail.com; Reslen, Jose, E-mail: reslenjo@yahoo.com
2016-08-06
Highlights: • The grand-canonical statistics of a quantum phase transition is studied. • Thermodynamic quantities display features related to the quantum phase transition. • A mean field approach allows to obtain the partition function analytically. - Abstract: The grand canonical formalism is employed to study the thermodynamic structure of a model displaying a quantum phase transition when studied with respect to the canonical formalism. A numerical survey shows that the grand partition function diverges following a power law when the interaction parameter approaches a limiting constant. The power-law exponent takes a distinctive value when such limiting constant coincides with the critical point of the subjacent quantum phase transition. An approximated expression for the grand partition function is derived analytically implementing a mean field scheme and a number of thermodynamic observables are obtained. The system observables show signatures that can be used to track the critical point of the underlying transition. This result provides a simple fact that can be exploited to verify the existence of a quantum phase transition avoiding the zero temperature regime.
THERMODYNAMICS OF THE SLOWLY ROTATING KERR-NEWMAN BLACK HOLE IN THE GRAND CANONICAL ENSEMBLE
Institute of Scientific and Technical Information of China (English)
CHEN JU-HUA; JING JI-LIANG
2001-01-01
We investigate the thermodynamics of the slowly rotating Kerr-Newman (K-N) black hole in the grand canonical ensemble with York's formalism. Some thermodynamical properties, such as the thermodynamical action, entropy,thermodynamical energy and heat capacity are studied, and solutions of the slowly rotating K-N black hole with different boundary conditions are analysed. We find stable solutions and instantons under certain boundary conditions.
The canonical and grand canonical models for nuclear multifragmentation
Indian Academy of Sciences (India)
G Chaudhuri; S Das Gupta
2010-08-01
Many observables seen in intermediate energy heavy-ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble, canonical ensemble or grand canonical ensemble. This paper deals with calculations with canonical and grand canonical ensembles. A recursive relation developed recently allows calculations with arbitrary precision for many nuclear problems. Calculations are done to study the nature of phase transition in nuclear matter.
Concept maps and canonical models in neuropsychiatry.
Marin-Sanguino, A; del Rosario, R C H; Mendoza, E R
2009-05-01
Most bioscientists engage in informal modelling in their research and explicitly document this activity's results in diagrams or "concept maps". While canonical modelling approaches such as Biochemical Systems Theory (BST) immediately allow the construction of a corresponding system of equations, the problem of determining appropriate parameter values remains. Goel et al. introduced Concept Map Modelling (CMM) as a framework to address this problem through an interactive dialogue between experimenters and modellers. The CMM dialogue extracts the experimenters' implicit knowledge about dynamical behaviour of the parts of the system being modelled in form of rough sketches and verbal statements, e.g. value ranges. These are then used as inputs for parameter and initial value estimates for the symbolic canonical model based on the diagram. Canonical models have the big advantage that a great variety of parameter estimation methods have been developed for them in recent years. The paper discusses the suitability of this approach for neuropsychiatry using recent work of Qi et al. on a canonical model of presynaptic dopamine metabolism. Due to the complexity of systems encountered in neuropsychiatry, hybrid models are often used to complement the canonical models discussed here.
Evaluation of the thermodynamics of a four level system using canonical density matrix method
Directory of Open Access Journals (Sweden)
Awoga Oladunjoye A.
2013-02-01
Full Text Available We consider a four-level system with two subsystems coupled by weak interaction. The system is in thermal equilibrium. The thermodynamics of the system, namely internal energy, free energy, entropy and heat capacity, are evaluated using the canonical density matrix by two methods. First by Kronecker product method and later by treating the subsystems separately and then adding the evaluated thermodynamic properties of each subsystem. It is discovered that both methods yield the same result, the results obey the laws of thermodynamics and are the same as earlier obtained results. The results also show that each level of the subsystems introduces a new degree of freedom and increases the entropy of the entire system. We also found that the four-level system predicts a linear relationship between heat capacity and temperature at very low temperatures just as in metals. Our numerical results show the same trend.
An $OSp$ extension of Canonical Tensor Model
Narain, Gaurav
2015-01-01
Tensor models are generalizations of matrix models, and are studied as discrete models of quantum gravity for arbitrary dimensions. Among them, the canonical tensor model (CTM for short) is a rank-three tensor model formulated as a totally constrained system with a number of first-class constraints, which have a similar algebraic structure as the constraints of the ADM formalism of general relativity. In this paper, we formulate a super-extension of CTM as an attempt to incorporate fermionic degrees of freedom. The kinematical symmetry group is extended from $O(N)$ to $OSp(N,\\tilde N)$, and the constraints are constructed so that they form a first-class constraint super-Poisson algebra. This is a straightforward super-extension, and the constraints and their algebraic structure are formally unchanged from the purely bosonic case, except for the additional signs associated to the order of the fermionic indices and dynamical variables. However, this extension of CTM leads to the existence of negative norm state...
Quantum canonical tensor model and an exact wave function
Sasakura, Naoki
2013-01-01
Tensor models in various forms are being studied as models of quantum gravity. Among them the canonical tensor model has a canonical pair of rank-three tensors as dynamical variables, and is a pure constraint system with first-class constraints. The Poisson algebra of the first-class constraints has structure functions, and provides an algebraically consistent way of discretizing the Dirac first-class constraint algebra for general relativity. This paper successfully formulates the Wheeler-DeWitt scheme of quantization of the canonical tensor model; the ordering of operators in the constraints is determined without ambiguity by imposing Hermiticity and covariance on the constraints, and the commutation algebra of constraints takes essentially the same from as the classical Poisson algebra, i.e. is first-class. Thus one could consistently obtain, at least locally in the configuration space, wave functions of "universe" by solving the partial differential equations representing the constraints, i.e. the Wheeler...
Li, Gu-Qiang
2016-01-01
The phase transition of four-dimensional charged AdS black hole solution in the $R+f(R)$ gravity with constant curvature is investigated in the grand canonical ensemble, where we find novel characteristics quite different from that in canonical ensemble. There exists no critical point for $T-S$ curve while in former research critical point was found for both the $T-S$ curve and $T-r_+$ curve when the electric charge of $f(R)$ black holes is kept fixed. Moreover, we derive the explicit expression for the specific heat, the analog of volume expansion coefficient and isothermal compressibility coefficient when the electric potential of $f(R)$ AdS black hole is fixed. The specific heat $C_\\Phi$ encounters a divergence when $0b$. This finding also differs from the result in the canonical ensemble, where there may be two, one or no divergence points for the specific heat $C_Q$. To examine the phase structure newly found in the grand canonical ensemble, we appeal to the well-known thermodynamic geometry tools and de...
Li, Gu-Qiang; Mo, Jie-Xiong
2016-06-01
The phase transition of a four-dimensional charged AdS black hole solution in the R +f (R ) gravity with constant curvature is investigated in the grand canonical ensemble, where we find novel characteristics quite different from that in the canonical ensemble. There exists no critical point for T -S curve while in former research critical point was found for both the T -S curve and T -r+ curve when the electric charge of f (R ) black holes is kept fixed. Moreover, we derive the explicit expression for the specific heat, the analog of volume expansion coefficient and isothermal compressibility coefficient when the electric potential of f (R ) AdS black hole is fixed. The specific heat CΦ encounters a divergence when 0 b . This finding also differs from the result in the canonical ensemble, where there may be two, one or no divergence points for the specific heat CQ . To examine the phase structure newly found in the grand canonical ensemble, we appeal to the well-known thermodynamic geometry tools and derive the analytic expressions for both the Weinhold scalar curvature and Ruppeiner scalar curvature. It is shown that they diverge exactly where the specific heat CΦ diverges.
Towards a canonical elastoplastic damage model
Taher, Salah El-Din F.; Baluch, Mohammed H.; Al-Gadhib, Ali H.
1994-05-01
Fundamental aspects of elastoplastic damage are outlined. Time-independent isotropic damage is considered in order to study material degradation. By splitting the total strain tensor into its components of elastic damage and plastic damage and using recoverable energy equivalence, three distinct modes of behavior are particularized. For each mode of behavior, a suitable damage variable is culled. An in-depth analysis of this formulation reveals a certain incongruity in the assumptions postulated in some of the previously proposed models. The suggested generalized concepts are supported by experimental evidence.
Thermodynamic Model of Spatial Memory
Kaufman, Miron; Allen, P.
1998-03-01
We develop and test a thermodynamic model of spatial memory. Our model is an application of statistical thermodynamics to cognitive science. It is related to applications of the statistical mechanics framework in parallel distributed processes research. Our macroscopic model allows us to evaluate an entropy associated with spatial memory tasks. We find that older adults exhibit higher levels of entropy than younger adults. Thurstone's Law of Categorical Judgment, according to which the discriminal processes along the psychological continuum produced by presentations of a single stimulus are normally distributed, is explained by using a Hooke spring model of spatial memory. We have also analyzed a nonlinear modification of the ideal spring model of spatial memory. This work is supported by NIH/NIA grant AG09282-06.
Negative specific heat in a thermodynamic model of multifragmentation
Das, C B; Mekjian, A Z
2003-01-01
We consider a soluble model of multifragmentation which is similar in spirit to many models which have been used to fit intermediate energy heavy ion collision data. In this model $c_v$ is always positive but for finite nuclei $c_p$ can be negative for some temperatures and pressures. Furthermore, negative values of $c_p$ can be obtained in canonical treatment. One does not need to use the microcanonical ensemble. Negative values for $c_p$ can persist for systems as large as 200 paticles but this depends upon parameters used in the model calculation. As expected, negative specific heats are absent in the thermodynamic limit.
Nucleon form factors in the canonically quantized Skyrme model
Energy Technology Data Exchange (ETDEWEB)
Acus, A.; Norvaisas, E. [Lithuanian Academy of Sciences, Vilnius (Lithuania). Inst. of Theoretical Physics and Astronomy; Riska, D.O. [Helsinki Univ. (Finland). Dept. of Physics; Helsinki Univ. (Finland). Helsinki Inst. of Physics
2001-08-01
The explicit expressions for the electric, magnetic, axial and induced pseudoscalar form factors of the nucleons are derived in the ab initio quantized Skyrme model. The canonical quantization procedure ensures the existence of stable soliton solutions with good quantum numbers. The form factors are derived for representations of arbitrary dimension of the SU(2) group. After fixing the two parameters of the model, f{sub {pi}} and e, by the empirical mass and electric mean square radius of the proton, the calculated electric and magnetic form factors are fairly close to the empirical ones, whereas the the axial and induced pseudoscalar form factors fall off too slowly with momentum transfer. (orig.)
Nucleon form factors in the canonically quantized Skyrme model
Acus, A; Riska, D O
2001-01-01
The explicit expressions for the electric, magnetic, axial and induced pseudoscalar form factors of the nucleons are derived in the {\\it ab initio} quantized Skyrme model. The canonical quantization procedure ensures the existence of stable soliton solutions with good quantum numbers. The form factors are derived for representations of arbitrary dimension of the SU(2) group. After fixing the two parameters of the model, $f_\\pi$ and $e$, by the empirical mass and electric mean square radius of the proton, the calculated electric and magnetic form factors are fairly close to the empirical ones, whereas the the axial and induced pseudoscalar form factors fall off too slowly with momentum transfer.
Estimation of the Heteroskedastic Canonical Contagion Model with Instrumental Variables
2016-01-01
Knowledge of contagion among economies is a relevant issue in economics. The canonical model of contagion is an alternative in this case. Given the existence of endogenous variables in the model, instrumental variables can be used to decrease the bias of the OLS estimator. In the presence of heteroskedastic disturbances this paper proposes the use of conditional volatilities as instruments. Simulation is used to show that the homoscedastic and heteroskedastic estimators which use them as instruments have small bias. These estimators are preferable in comparison with the OLS estimator and their asymptotic distribution can be used to construct confidence intervals. PMID:28030628
Modeling the thermodynamics of QCD
Energy Technology Data Exchange (ETDEWEB)
Hell, Thomas
2010-07-26
Strongly interacting (QCD) matter is expected to exhibit a multifaceted phase structure: a hadron gas at low temperatures, a quark-gluon plasma at very high temperatures, nuclear matter in the low-temperature and high-density region, color superconductors at asymptotically high densities. Most of the conjectured phases cannot yet be scrutinized by experiments. Much of the present picture - particularly concerning the intermediate temperature and density area of the phase diagram of QCD matter - is based on model calculations. Further insights come from Lattice-QCD computations. The present thesis elaborates a nonlocal covariant extension of the Nambu and Jona-Lasinio (NJL) model with built-in constraints from the running coupling of QCD at high-momentum and instanton physics at low-momentum scales. We present this model for two and three quark flavors (in the latter case paying particular attention to the axial anomaly). At finite temperatures and densities, gluon dynamics is incorporated through a gluonic background field, expressed in terms of the Polyakov loop (P). The thermodynamics of this nonlocal PNJL model accounts for both chiral and deconfinement transitions. We obtain results in mean-field approximation and beyond, including additional pionic and kaonic contributions to the chiral condensate, the pressure and other thermodynamic quantities. Finally, the nonlocal PNJL model is applied to the finite-density region of the QCD phase diagram; for three quark flavors we investigate, in particular, the dependence of the critical point appearing in the models on the axial anomaly. The thesis closes with a derivation of the nonlocal PNJL model from first principles of QCD. (orig.)
Thermodynamically consistent model calibration in chemical kinetics
Directory of Open Access Journals (Sweden)
Goutsias John
2011-05-01
Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new
Thermodynamic modeling of complex systems
DEFF Research Database (Denmark)
Liang, Xiaodong
after an oil spill. Engineering thermodynamics could be applied in the state-of-the-art sonar products through advanced artificial technology, if the speed of sound, solubility and density of oil-seawater systems could be satisfactorily modelled. The addition of methanol or glycols into unprocessed well......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....... Contrary to earlier theories, the oil is not only present on the surface, but also in great volumes both in the water column and on the seafloor, which indicates that we do not know enough about how oil behaves in water and interacts with it. Sonar detection is one of the most important and necessary...
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.
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.
Using Canonical Forms for Isomorphism Reduction in Graph-based Model Checking
Kant, Gijs
2010-01-01
Graph isomorphism checking can be used in graph-based model checking to achieve symmetry reduction. Instead of one-to-one comparing the graph representations of states, canonical forms of state graphs can be computed. These canonical forms can be used to store and compare states. However, computing
Limit order book and its modeling in terms of Gibbs Grand-Canonical Ensemble
Bicci, Alberto
2016-12-01
In the domain of so called Econophysics some attempts have been already made for applying the theory of thermodynamics and statistical mechanics to economics and financial markets. In this paper a similar approach is made from a different perspective, trying to model the limit order book and price formation process of a given stock by the Grand-Canonical Gibbs Ensemble for the bid and ask orders. The application of the Bose-Einstein statistics to this ensemble allows then to derive the distribution of the sell and buy orders as a function of price. As a consequence we can define in a meaningful way expressions for the temperatures of the ensembles of bid orders and of ask orders, which are a function of minimum bid, maximum ask and closure prices of the stock as well as of the exchanged volume of shares. It is demonstrated that the difference between the ask and bid orders temperatures can be related to the VAO (Volume Accumulation Oscillator), an indicator empirically defined in Technical Analysis of stock markets. Furthermore the derived distributions for aggregate bid and ask orders can be subject to well defined validations against real data, giving a falsifiable character to the model.
A thermodynamic model of sliding friction
Directory of Open Access Journals (Sweden)
Lasse Makkonen
2012-03-01
Full Text Available A first principles thermodynamic model of sliding friction is derived. The model predictions are in agreement with the observed friction laws both in macro- and nanoscale. When applied to calculating the friction coefficient the model provides a quantitative agreement with recent atomic force microscopy measurements on a number of materials.
Dynamics and Thermodynamics of Nanoclusters
Directory of Open Access Journals (Sweden)
Karo Michaelian
2015-10-01
Full Text Available The dynamic and thermodynamic properties of nanoclusters are studied in two different environments: the canonical and microcanonical ensembles. A comparison is made to thermodynamic properties of the bulk. It is shown that consistent and reproducible results on nanoclusters can only be obtained in the canonical ensemble. Nanoclusters in the microcanonical ensemble are trapped systems, and inconsistencies will be found if thermodynamic formalism is applied. An analytical model is given for the energy dependence of the phase space volume of nanoclusters, which allows the prediction of both dynamical and thermodynamical properties.
Thermodynamic Model of Afterburning in Explosions
Energy Technology Data Exchange (ETDEWEB)
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.
Renormalization procedure for random tensor networks and the canonical tensor model
Sasakura, Naoki
2015-01-01
We discuss a renormalization procedure for random tensor networks, and show that the corresponding renormalization-group flow is given by the Hamiltonian vector flow of the canonical tensor model, which is a discretized model of quantum gravity. The result is the generalization of the previous one concerning the relation between the Ising model on random networks and the canonical tensor model with N=2. We also prove a general theorem which relates discontinuity of the renormalization-group flow and the phase transitions of random tensor networks.
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.
Thermodynamic modeling of CO2 mixtures
DEFF Research Database (Denmark)
Bjørner, Martin Gamel
Knowledge of the thermodynamic properties and phase equilibria of mixtures containing carbon dioxide (CO2) is important in several industrial processes such as enhanced oil recovery, carbon capture and storage, and supercritical extractions, where CO2 is used as a solvent. Despite this importance......, 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....... The predictions of these pure compound properties were satisfactory with qCPA, although similar predictions were achieved with the other CPA approaches. The model was subsequently evaluated for its ability to predict and correlate the binary VLE and LLE of mixtures containing CO2 and n-alkanes, water, alcohols...
Parvan, A S; Ploszajczak, M
2000-01-01
A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used within the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without involving the Monte Carlo technique. The model exhibits the first-order phase transition. Quantum statistics effects are clearly seen on the microscopic level of occupation numbers but are almost washed out for global thermodynamic variables and the averaged observables studied. In the latter case, the recurrence relations for multiplicity distributions of both intermediate-mass and all fragments are derived and the specific changes in the shape of multiplicity distributions in the narrow region of the transition temperature is stressed. The temperature domain favorable to search for the HBT effect is noted.
Canonical quantization of the WZW model with defects and Chern-Simons theory
DEFF Research Database (Denmark)
Sarkissian, Gor
2010-01-01
We perform canonical quantization of the WZW model with defects and permutation branes. We establish symplectomorphism between phase space of WZW model with $N$ defects on cylinder and phase space of Chern-Simons theory on annulus times $R$ with $N$ Wilson lines, and between phase space of WZW mo...
Molecular Thermodynamic Model for Associated Polymers
Institute of Scientific and Technical Information of China (English)
PENG,Chang-Jun(彭昌军); LIU,Hong-Lai(刘洪来); HU,Ying(胡英)
2001-01-01
A molecular thermedynmnic model for homopolyrner and copolymer systems with association segments was establishedby adopting the molecular thermodynamic model for hard-sphere-chain fluid as a reference,a perturbation term contributed by the square-well potential and a contribution of as sociation terms.The latter considers the multi-associated-seg-ments in a chain-like molecule based on the shield-sticky model of chemical association.The model can be used to correlate the pVT of melten homopolymer and copolymer.Good agree-ments with experimental data have been obtained.
Thermodynamic and kinetic modelling: creep resistant materials
DEFF Research Database (Denmark)
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...
Modeling thermodynamics of Fe-N phases
DEFF Research Database (Denmark)
Pekelharing, Marjon I.; Böttger, Amarante; Somers, Marcel A. J.
1999-01-01
In the present work homogeneous epsilon-nitride powders prepared at 723 K, having nitrogen contents ranging from 26.1 at. % N (z=0.29) to 31.1 at.% N (z=0.10), were investigated with X-ray diffraction (XRD) and Mössbauer spectroscopy. A thermodynamic model accounting for the two possible configur......In the present work homogeneous epsilon-nitride powders prepared at 723 K, having nitrogen contents ranging from 26.1 at. % N (z=0.29) to 31.1 at.% N (z=0.10), were investigated with X-ray diffraction (XRD) and Mössbauer spectroscopy. A thermodynamic model accounting for the two possible...
Alkharusi, Hussain
2013-01-01
The present study aims at deriving correlational models of students' perceptions of assessment tasks, motivational orientations, and learning strategies using canonical analyses. Data were collected from 198 Omani tenth grade students. Results showed that high degrees of authenticity and transparency in assessment were associated with positive…
Standard Model thermodynamics across the electroweak crossover
Energy Technology Data Exchange (ETDEWEB)
Laine, M.; Meyer, M. [Institute for Theoretical Physics, Albert Einstein Center, University of Bern, Sidlerstrasse 5, CH-3012 Bern (Switzerland)
2015-07-22
Even though the Standard Model with a Higgs mass m{sub \\tiny H}=125 GeV possesses no bulk phase transition, its thermodynamics still experiences a “soft point” at temperatures around T=160 GeV, with a deviation from ideal gas thermodynamics. Such a deviation may have an effect on precision computations of weakly interacting dark matter relic abundances if their mass is in the few TeV range, or on leptogenesis scenarios operating in this temperature range. By making use of results from lattice simulations based on a dimensionally reduced effective field theory, we estimate the relevant thermodynamic functions across the crossover. The results are tabulated in a numerical form permitting for their insertion as a background equation of state into cosmological particle production/decoupling codes. We find that Higgs dynamics induces a non-trivial “structure” visible e.g. in the heat capacity, but that in general the largest radiative corrections originate from QCD effects, reducing the energy density by a couple of percent from the free value even at T>160 GeV.
Canonical Formalism for a 2n-Dimensional Model with Topological Mass Generation
Deguchi, Shinichi
2008-01-01
The 4-dimensional model with topological mass generation that was found by Dvali, Jackiw and Pi has recently been generalized to any even number of dimensions (2n-dimensions) in a nontrivial manner in which a Stueckelberg-type mass term is introduced [S. Deguchi and S. Hayakawa, Phys. Rev. D77, 045003 (2008), arXiv:0711.1446]. The present paper deals with a self-contained model, called here modified hybrid model, proposed in this 2n-dimensional generalization and considers the canonical formalism for this model. For the sake of convenience, the canonical formalism itself is studied for a model equivalent to the modified hybrid model by following the recipe for treating constrained Hamiltonian systems. This formalism is applied to the canonical quantization of the equivalent model in order to clarify observable and unobservable particles in the model. The equivalent model (with a gauge-fixing term) is converted to the modified hybrid model (with a corresponding gauge-fixing term) in a BRST-invariant manner. Th...
Queueing analysis of a canonical model of real-time multiprocessors
Krishna, C. M.; Shin, K. G.
1983-01-01
A logical classification of multiprocessor structures from the point of view of control applications is presented. A computation of the response time distribution for a canonical model of a real time multiprocessor is presented. The multiprocessor is approximated by a blocking model. Two separate models are derived: one created from the system's point of view, and the other from the point of view of an incoming task.
A Critique of Grossman's Canonical Model of Health Capital.
Sepehri, Ardeshir
2015-01-01
In the health economics literature, the demand for health and market health inputs is dominated by adaptations of Grossman's health capital model. The model has been widely used to explore a wide range of issues related to health, socioeconomic inequalities in health, demand for medical care, health preventions, occupational choice, and retirement decisions. The commodity of health is viewed as a durable capital stock that yields a flow of healthy time or illness-free time, that depreciates with age, and that can be augmented with the help of market health inputs and own time. The purpose of this article is to provide a comprehensive critical review of the model. Underlying Grossman's model are a faulty conceptual framework and assumptions that tend to exaggerate the degree of control consumers/patients may have over their state of health and survival. The assumption of full information about one's state of health and the efficacy of various health inputs abstracts away from the problems posed by the agency relationship under uncertainty and informational asymmetry. Grossman's individualistic and mechanistic view of health strips health capital and its production of much of their biological/physiological content and their interactions with the individual's social and physical environment.
Thermodynamic Modeling of Savannah River Evaporators
Energy Technology Data Exchange (ETDEWEB)
Weber, C.F.
2001-08-02
A thermodynamic model based on the code SOLGASMIX is developed to calculate phase equilibrium in evaporators and related tank wastes at the Savannah River Site (SRS). This model uses the Pitzer method to calculate activity coefficients, and many of the required Pitzer parameters have been determined in the course of this work. Principal chemical species in standard SRS simulant solutions are included, and the temperature range for most parameters has been extended above 100 C. The SOLGASMIX model and calculations using the code Geochemists Workbench are compared to actual solubility data including silicate, aluminate, and aluminosilicate solutions. In addition, SOLGASMIX model calculations are also compared to transient solubility data involving SRS simulant solutions. These comparisons indicate that the SOLGASMIX predictions closely match reliable data over the range of temperature and solution composition expected in the SRS evaporator and related tanks. Predictions using the Geochemists Workbench may be unreliable, due primarily to the use of an inaccurate activity coefficient model.
Thermodynamic modeling of lead blast furnace
Institute of Scientific and Technical Information of China (English)
TAN Peng-fu
2005-01-01
A thermodynamic model was developed to predict the distribution behavior of Cu,Fe,S,O,Pb,Zn,As,and the heat balance in a lead blast furnace.The modeling results are validated by the plant data of a lead smelter in Kazakhstan.The model can be used to predict any set of controllable process parameters such as feed composition,smelting temperature,degree of oxygen enrichment and volume of oxygen-enriched air.The effects of the blast air,industrial oxygen,and coke charge on the distribution of Cu,Fe,S,O,Pb,Zn,As,the heat balance,and the lead loss in slag,were presented and discussed.
Fermi, Enrico
1956-01-01
Indisputably, this is a modern classic of science. Based on a course of lectures delivered by the author at Columbia University, the text is elementary in treatment and remarkable for its clarity and organization. Although it is assumed that the reader is familiar with the fundamental facts of thermometry and calorimetry, no advanced mathematics beyond calculus is assumed.Partial contents: thermodynamic systems, the first law of thermodynamics (application, adiabatic transformations), the second law of thermodynamics (Carnot cycle, absolute thermodynamic temperature, thermal engines), the entr
Thermodynamic watershed hydrological model: Constitutive relationship
Institute of Scientific and Technical Information of China (English)
2008-01-01
The representative elementary watershed (REW) approach proposed by Reggiani et al. was the first attempt to develop scale adaptable equations applicable directly at the macro scale. Tian et al. extended the initial definition of REW for simulating the energy related processes, and re-organized the deriving procedure of balance equations so that additional sub-regions and substances could be easily incorpo-rated. The resultant ordinary differential equation set can simulate various hydro-logical processes in a physically reasonable way. However, constitutive and geo-metric relationships have not been developed for Tian et al.’s equation set, which are necessary for the thermodynamic watershed hydrological model to apply in hydrological modeling practice. In this work, the constitutive equations for mass exchange terms and momentum exchange terms were developed as well as geo-metric relationships. The closed ordinary differential equation set with nine equa-tions was finally obtained.
Thermodynamic watershed hydrological model: Constitutive relationship
Institute of Scientific and Technical Information of China (English)
TIAN FuQiang; HU HePing; LEI ZhiDong
2008-01-01
The representative elementary watershed (REW) approach proposed by Reggiani et al. Was the first attempt to develop scale adaptable equations applicable directly at the macro scale. Tian et al. Extended the initial definition of REW for simulating the energy related processes, and re-organized the deriving procedure of balance equations so that additional sub-regions and substances could be easily incorpo- rated. The resultant ordinary differential equation set can simulate various hydro- logical processes in a physically reasonable way. However, constitutive and geo- metric relationships have not been developed for Tian et al.'s equation set, which are necessary for the thermodynamic watershed hydrological model to apply in hydrological modeling practice. In this work, the constitutive equations for mass exchange terms and momentum exchange terms were developed as well as geo- metric relationships. The closed ordinary differential equation set with nine equations was finally obtained.
Calculation of Thermodynamic Parameters for Freundlich and Temkin Isotherm Models
Institute of Scientific and Technical Information of China (English)
ZHANGZENGQIANG; ZHANGYIPING; 等
1999-01-01
Derivation of the Freundlich and Temkin isotherm models from the kinetic adsorption/desorption equations was carried out to calculate their thermodynamic equilibrium constants.The calculation formulase of three thermodynamic parameters,the standard molar Gibbs free energy change,the standard molar enthalpy change and the standard molar entropy change,of isothermal adsorption processes for Freundlich and Temkin isotherm models were deduced according to the relationship between the thermodynamic equilibrium constants and the temperature.
Non-Canonical Statistics of a Spin-Boson Model: Theory and Exact Monte-Carlo Simulations
Lee, Chee Kong; Gong, Jiangbin
2012-01-01
Equilibrium canonical distribution in statistical mechanics assumes weak system-bath coupling (SBC). In real physical situations this assumption can be invalid and equilibrium quantum statistics of the system may be non-canonical. By exploiting both polaron transformation and perturbation theory in a spin-boson model, an analytical treatment is advocated to study non-canonical statistics of a two-level system at arbitrary temperature and for arbitrary SBC strength, yielding theoretical results in agreement with exact Monte-Carlo simulations. In particular, the eigen-representation of system's reduced density matrix is used to quantify non-canonical statistics as well as the quantumness of the open system. For example, it is found that irrespective of SBC strength, non-canonical statistics enhances as temperature decreases but vanishes at high temperature.
Nonequilibrium Thermodynamic Model of Manganese Carbonate Oxidation
Institute of Scientific and Technical Information of China (English)
郝瑞霞; 彭省临
1999-01-01
Manganese carbonate can be converted to many kinds of manganese oxides when it is aerated in air and oxygen.Pure manganese carbonate can be changed into Mn3O4 and γ-MnOOH,and manganese carbonate ore can be converted to MnO2 under the air-aerating and oxygen-aerating circumstances.The oxidation process of manganese carbonate is a changing process of mineral association,and is also a converting process of valence of manganese itself.Not only equilibrium stat,but also nonequilibrium state are involved in this whole process,This process is an irreversible heterogeneous complex reaction,and oberys the nonequilibrium thermodynamic model,The oxidation rate of manganese cabonate is controlled by many factors,especially nonmanganese metallic ions which play an important role in the oxidation process of manganese carbonate.
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).
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.
Study of parametrized dark energy models with a general non-canonical scalar field
Energy Technology Data Exchange (ETDEWEB)
Al Mamon, Abdulla; Das, Sudipta [Visva-Bharati, Department of Physics, Santiniketan (India)
2016-03-15
In this paper, we consider various dark energy models in the framework of a non-canonical scalar field with a Lagrangian density of the form L(φ, X) = f(φ)X ((X)/(M{sup 4}{sub Pl})){sup α-1} - V(φ), which provides the standard canonical scalar field model for α = 1 and f(φ) = 1. In this particular non-canonical scalar field model, we carry out the analysis for α = 2. We then obtain cosmological solutions for constant as well as variable equation of state parameter (ω{sub φ}(z)) for dark energy. We also perform the data analysis for three different functional forms of ω{sub φ}(z) by using the combination of SN Ia, BAO, and CMB datasets.We have found that for all the choices of ω{sub φ}(z), the SN Ia + CMB/BAO dataset favors the past decelerated and recent accelerated expansion phase of the universe. Furthermore, using the combined dataset, we have observed that the reconstructed results of ω{sub φ}(z) and q(z) are almost choice independent and the resulting cosmological scenarios are in good agreement with the ΛCDM model (within the 1σ confidence contour). We have also derived the form of the potentials for each model and the resulting potentials are found to be a quartic potential for constant ω{sub φ} and a polynomial in φ for variable ω{sub φ}. (orig.)
Thermodynamic modeling of the Co-Fe-O system
DEFF Research Database (Denmark)
Zhang, Weiwei; Chen, Ming
2013-01-01
As a part of the research project aimed at developing a thermodynamic database of the La-Sr-Co-Fe-O system for applications in Solid Oxide Fuel Cells (SOFCs), the Co-Fe-O subsystem was thermodynamically re-modeled in the present work using the CALPHAD methodology. The solid phases were described...
Dynamical Characteristics of a Non-canonical Scalar-Torsion Model of Dark Energy
Banijamali, A.; Ghasemi, E.
2016-08-01
In this paper, we analyze the phase-space of a model of dark energy in which a non-canonical scalar field (tachyon) non-minimally coupled to torsion scalar in the framework of teleparallelism. Scalar field potential and non-minimal coupling function are chosen as V( ϕ) = V 0 ϕ n and f( ϕ) = ϕ N , respectively. We obtain a critical point that behaves like a stable or saddle point depending on the values of N and n. Additionally we find an unstable critical line. We have shown such a behavior of critical points using numerical computations and phase-space trajectories explicitly.
Self-organization of hot plasmas the canonical profile transport model
Dnestrovskij, Yu N
2015-01-01
In this monograph the author presents the Canonical Profile Transport Model or CPTM as a rather general mathematical framework to simulate plasma discharges.The description of hot plasmas in a magnetic fusion device is a very challenging task and many plasma properties still lack a physical explanation. One important property is plasma self-organization.It is very well known from experiments that the radial profile of the plasma pressure and temperature remains rather unaffected by changes of the deposited power or plasma density. The attractiveness of the CPTM is that it includes the effect o
Physical states in the canonical tensor model from the perspective of random tensor networks
Narain, Gaurav; Sasakura, Naoki; Sato, Yuki
2015-01-01
Tensor models, generalization of matrix models, are studied aiming for quantum gravity in dimensions larger than two. Among them, the canonical tensor model is formulated as a totally constrained system with first-class constraints, the algebra of which resembles the Dirac algebra of general relativity. When quantized, the physical states are defined to be vanished by the quantized constraints. In explicit representations, the constraint equations are a set of partial differential equations for the physical wave-functions, which do not seem straightforward to be solved due to their non-linear character. In this paper, after providing some explicit solutions for N = 2 , 3, we show that certain scale-free integration of partition functions of statistical systems on random networks (or random tensor networks more generally) provides a series of solutions for general N. Then, by generalizing this form, we also obtain various solutions for general N. Moreover, we show that the solutions for the cases with a cosmological constant can be obtained from those with no cosmological constant for increased N. This would imply the interesting possibility that a cosmological constant can always be absorbed into the dynamics and is not an input parameter in the canonical tensor model. We also observe the possibility of symmetry enhancement in N = 3, and comment on an extension of Airy function related to the solutions.
Courtney, Owen T.; Bianconi, Ginestra
2016-06-01
Simplicial complexes are generalized network structures able to encode interactions occurring between more than two nodes. Simplicial complexes describe a large variety of complex interacting systems ranging from brain networks to social and collaboration networks. Here we characterize the structure of simplicial complexes using their generalized degrees that capture fundamental properties of one, two, three, or more linked nodes. Moreover, we introduce the configuration model and the canonical ensemble of simplicial complexes, enforcing, respectively, the sequence of generalized degrees of the nodes and the sequence of the expected generalized degrees of the nodes. We evaluate the entropy of these ensembles, finding the asymptotic expression for the number of simplicial complexes in the configuration model. We provide the algorithms for the construction of simplicial complexes belonging to the configuration model and the canonical ensemble of simplicial complexes. We give an expression for the structural cutoff of simplicial complexes that for simplicial complexes of dimension d =1 reduces to the structural cutoff of simple networks. Finally, we provide a numerical analysis of the natural correlations emerging in the configuration model of simplicial complexes without structural cutoff.
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 ...
Bremner, Paul G.; Vazquez, Gabriel; Christiano, Daniel J.; Trout, Dawn H.
2016-01-01
Prediction of the maximum expected electromagnetic pick-up of conductors inside a realistic shielding enclosure is an important canonical problem for system-level EMC design of space craft, launch vehicles, aircraft and automobiles. This paper introduces a simple statistical power balance model for prediction of the maximum expected current in a wire conductor inside an aperture enclosure. It calculates both the statistical mean and variance of the immission from the physical design parameters of the problem. Familiar probability density functions can then be used to predict the maximum expected immission for deign purposes. The statistical power balance model requires minimal EMC design information and solves orders of magnitude faster than existing numerical models, making it ultimately viable for scaled-up, full system-level modeling. Both experimental test results and full wave simulation results are used to validate the foundational model.
Equation of motion of canonical tensor model and Hamilton-Jacobi equation of general relativity
Chen, Hua; Sato, Yuki
2016-01-01
The canonical tensor model (CTM) is a rank-three tensor model formulated as a totally constrained system in the canonical formalism. The constraint algebra of CTM has a similar structure as that of the ADM formalism of general relativity, and is studied as a discretized model for quantum gravity. In this paper, we analyze the classical equation of motion (EOM) of CTM in a formal continuum limit through a derivative expansion of the tensor up to the forth order, and show that it is the same as the EOM of a coupled system of gravity and a scalar field derived from the Hamilton-Jacobi equation with an appropriate choice of an action. The action contains a scalar field potential of an exponential form, and the system classically respects a dilatational symmetry. We find that the system has a critical dimension, given by six, over which it becomes unstable due to the wrong sign of the scalar kinetic term. In six dimensions, de Sitter spacetime becomes a solution to the EOM, signaling the emergence of a conformal s...
Canonical Cortical Circuit Model Explains Rivalry, Intermittent Rivalry, and Rivalry Memory.
Directory of Open Access Journals (Sweden)
Shashaank Vattikuti
2016-05-01
Full Text Available It has been shown that the same canonical cortical circuit model with mutual inhibition and a fatigue process can explain perceptual rivalry and other neurophysiological responses to a range of static stimuli. However, it has been proposed that this model cannot explain responses to dynamic inputs such as found in intermittent rivalry and rivalry memory, where maintenance of a percept when the stimulus is absent is required. This challenges the universality of the basic canonical cortical circuit. Here, we show that by including an overlooked realistic small nonspecific background neural activity, the same basic model can reproduce intermittent rivalry and rivalry memory without compromising static rivalry and other cortical phenomena. The background activity induces a mutual-inhibition mechanism for short-term memory, which is robust to noise and where fine-tuning of recurrent excitation or inclusion of sub-threshold currents or synaptic facilitation is unnecessary. We prove existence conditions for the mechanism and show that it can explain experimental results from the quartet apparent motion illusion, which is a prototypical intermittent rivalry stimulus.
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.
Physical states in the canonical tensor model from the perspective of random tensor networks
Narain, Gaurav; Sato, Yuki
2014-01-01
Tensor models, generalization of matrix models, are studied aiming for quantum gravity in dimensions larger than two. Among them, the canonical tensor model is formulated as a totally constrained system with first-class constraints, the algebra of which resembles the Dirac algebra of general relativity. When quantized, the physical states are defined to be vanished by the quantized constraints. In explicit representations, the constraint equations are a set of partial differential equations for physical wave-functions, which do not seem straightforward to solve due to their non-linear character. In this paper, after providing some explicit solutions for N = 2,3, we show that certain scale-free integration of partition functions of statistical systems on random networks, or random tensor networks more generally, provides a series of solutions for general N. Then, by generalizing this form, we also obtain various solutions for general N. Moreover, we show that the solutions for the cases with a cosmological con...
Molecular Thermodynamic Model for Polyelectrolyte Solutions with Added Salts
Institute of Scientific and Technical Information of China (English)
ZHANGBo; CAIJun; 等
2002-01-01
A molecular thermodynamic model of polyelectrolyte developed previously was extended to polyelectrolyte solutions with added salts.Thermodynamic properties,such as activity coefficients of polyelectrolytes or added salts and osmotic coefficients of solvent, of a number of aqueous mixtures of polyelectrolytes and salts are analyzed with the proposed model.Successful correlation is obtained in the range of moderate or higher polyion concentration.For the same sample,thermodynamic properties of polyelectrolytes with and without simple electrolytes can be predicted mutually using parameters from regression data.
Thermodynamics of Paint Related Systems with Engineering Models
DEFF Research Database (Denmark)
Lindvig, Thomas; Michelsen, Michael Locht; Kontogeorgis, Georgios
2001-01-01
Paints are complex materials composed of polymers (binders) dissolved in one or more solvents, pigments, and other additives. The thermodynamics of such systems is essential, for example, for selecting improved solvents and understanding a number of phenomena related especially! to adhesion...... that, despite the uncertainties involved, several models yield reasonably accurate activity coefficients, even at infinite dilution. Thus, engineering models may be useful for solvent selection via semiempirical rules of thumb, which are based on thermodynamic considerations....
IFN signaling: how a non-canonical model led to the development of IFN mimetics
Directory of Open Access Journals (Sweden)
Howard M Johnson
2013-07-01
Full Text Available The classical model of cytokine signaling dominates our view of specific gene activation by cytokines such as the interferons (IFNs. The importance of the model extends beyond cytokines and applies to hormones such as growth hormone (GH and insulin, and growth factors such as epidermal growth factor (EGF and fibroblast growth factor (FGF. According to this model, ligand activates the cell via interaction with the extracellular domain of the receptor. This results in activation of receptor or receptor-associated tyrosine kinases, primarily of the Janus kinase (JAK family, phosphorylation and dimerization of the STAT transcription factors, which dissociate from the receptor cytoplasmic domain and translocate to the nucleus. This view ascribes no further role to the ligand, JAK kinase, or receptor in either specific gene activation or the associated epigenetic events. The presence of dimeric STATs in the nucleus essentially explains it all. Our studies have resulted in the development of a non-canonical, more complex model of IFNγ signaling that is akin to that of steroid hormone/steroid receptor signaling. We have shown that ligand, receptor, activated JAKs and STATs are associated with specific gene activation, where the receptor subunit IFNGR1 functions as a co-transcription factor and the JAKs are involved in associated epigenetic events. We found that the type I IFN system functions similarly. The fact that GH receptor, insulin receptor, EGF receptor, and FGF receptor undergo nuclear translocation upon ligand binding suggests that they may also function similarly. The steroid hormone/steroid receptor nature of type I and II IFN signaling provides insight into the specificity of signaling by members of cytokine families. The non-canonical model could also provide better understanding to more complex cytokine families such as those of IL-2 and IL-12, whose members often use the same JAKs and STATs, but also have different functions and
Hoppensteadt, F C; Izhikevich, E M
1996-08-01
We study weakly connected networks of neural oscillators near multiple Andronov-Hopf bifurcation points. We analyze relationships between synaptic organizations (anatomy) of the networks and their dynamical properties (function). Our principal assumptions are: (1) Each neural oscillator comprises two populations of neurons; excitatory and inhibitory ones; (2) activity of each population of neurons is described by a scalar (one-dimensional) variable; (3) each neural oscillator is near a nondegenerate supercritical Andronov-Hopf bifurcation point; (4) the synaptic connections between the neural oscillators are weak. All neural networks satisfying these hypotheses are governed by the same dynamical system, which we call the canonical model. Studying the canonical model shows that: (1) A neural oscillator can communicate only with those oscillators which have roughly the same natural frequency. That is, synaptic connections between a pair of oscillators having different natural frequencies are functionally insignificant. (2) Two neural oscillators having the same natural frequencies might not communicate if the connections between them are from among a class of pathological synaptic configurations. In both cases the anatomical presence of synaptic connections between neural oscillators does not necessarily guarantee that the connections are functionally significant. (3) There can be substantial phase differences (time delays) between the neural oscillators, which result from the synaptic organization of the network, not from the transmission delays. Using the canonical model we can illustrate self-ignition and autonomous quiescence (oscillator death) phenomena. That is, a network of passive elements can exhibit active properties and vice versa. We also study how Dale's principle affects dynamics of the networks, in particular, the phase differences that the network can reproduce. We present a complete classification of all possible synaptic organizations from this
A prototype symbolic model of canonical functional neuroanatomy of the motor system.
Talos, Ion-Florin; Rubin, Daniel L; Halle, Michael; Musen, Mark; Kikinis, Ron
2008-04-01
Recent advances in bioinformatics have opened entire new avenues for organizing, integrating and retrieving neuroscientific data, in a digital, machine-processable format, which can be at the same time understood by humans, using ontological, symbolic data representations. Declarative information stored in ontological format can be perused and maintained by domain experts, interpreted by machines, and serve as basis for a multitude of decision support, computerized simulation, data mining, and teaching applications. We have developed a prototype symbolic model of canonical neuroanatomy of the motor system. Our symbolic model is intended to support symbolic look up, logical inference and mathematical modeling by integrating descriptive, qualitative and quantitative functional neuroanatomical knowledge. Furthermore, we show how our approach can be extended to modeling impaired brain connectivity in disease states, such as common movement disorders. In developing our ontology, we adopted a disciplined modeling approach, relying on a set of declared principles, a high-level schema, Aristotelian definitions, and a frame-based authoring system. These features, along with the use of the Unified Medical Language System (UMLS) vocabulary, enable the alignment of our functional ontology with an existing comprehensive ontology of human anatomy, and thus allow for combining the structural and functional views of neuroanatomy for clinical decision support and neuroanatomy teaching applications. Although the scope of our current prototype ontology is limited to a particular functional system in the brain, it may be possible to adapt this approach for modeling other brain functional systems as well.
Planck Limits on Non-canonical Generalizations of Large-field Inflation Models
Stein, Nina K
2016-01-01
In this paper, we consider two case examples of Dirac-Born-Infeld (DBI) generalizations of canonical large-field inflation models, characterized by a reduced sound speed, $c_{S} < 1$. The reduced speed of sound lowers the tensor-scalar ratio, improving the fit of the models to the data, but increases the equilateral-mode non-Gaussianity, $f^\\mathrm{equil.}_\\mathrm{NL}$, which the latest results from the Planck satellite constrain by a new upper bound. We examine constraints on these models in light of the most recent Planck and BICEP/Keck results, and find that they have a greatly decreased window of viability. The upper bound on $f^\\mathrm{equil.}_\\mathrm{NL}$ corresponds to a lower bound on the sound speed and a corresponding lower bound on the tensor-scalar ratio of $r \\sim 0.01$, so that near-future Cosmic Microwave Background observations may be capable of ruling out entire classes of DBI inflation models. The result is, however, not universal: infrared-type DBI inflation models, where the speed of so...
Thermodynamic state ensemble models of cis-regulation.
Directory of Open Access Journals (Sweden)
Marc S Sherman
Full Text Available A major goal in computational biology is to develop models that accurately predict a gene's expression from its surrounding regulatory DNA. Here we present one class of such models, thermodynamic state ensemble models. We describe the biochemical derivation of the thermodynamic framework in simple terms, and lay out the mathematical components that comprise each model. These components include (1 the possible states of a promoter, where a state is defined as a particular arrangement of transcription factors bound to a DNA promoter, (2 the binding constants that describe the affinity of the protein-protein and protein-DNA interactions that occur in each state, and (3 whether each state is capable of transcribing. Using these components, we demonstrate how to compute a cis-regulatory function that encodes the probability of a promoter being active. Our intention is to provide enough detail so that readers with little background in thermodynamics can compose their own cis-regulatory functions. To facilitate this goal, we also describe a matrix form of the model that can be easily coded in any programming language. This formalism has great flexibility, which we show by illustrating how phenomena such as competition between transcription factors and cooperativity are readily incorporated into these models. Using this framework, we also demonstrate that Michaelis-like functions, another class of cis-regulatory models, are a subset of the thermodynamic framework with specific assumptions. By recasting Michaelis-like functions as thermodynamic functions, we emphasize the relationship between these models and delineate the specific circumstances representable by each approach. Application of thermodynamic state ensemble models is likely to be an important tool in unraveling the physical basis of combinatorial cis-regulation and in generating formalisms that accurately predict gene expression from DNA sequence.
Predictions of titanium alloy properties using thermodynamic modeling tools
Zhang, F.; Xie, F.-Y.; Chen, S.-L.; Chang, Y. A.; Furrer, D.; Venkatesh, V.
2005-12-01
Thermodynamic modeling tools have become essential in understanding the effect of alloy chemistry on the final microstructure of a material. Implementation of such tools to improve titanium processing via parameter optimization has resulted in significant cost savings through the elimination of shop/laboratory trials and tests. In this study, a thermodynamic modeling tool developed at CompuTherm, LLC, is being used to predict β transus, phase proportions, phase chemistries, partitioning coefficients, and phase boundaries of multicomponent titanium alloys. This modeling tool includes Pandat, software for multicomponent phase equilibrium calculations, and PanTitanium, a thermodynamic database for titanium alloys. Model predictions are compared with experimental results for one α-β alloy (Ti-64) and two near-β alloys (Ti-17 and Ti-10-2-3). The alloying elements, especially the interstitial elements O, N, H, and C, have been shown to have a significant effect on the β transus temperature, and are discussed in more detail herein.
An introduction to thermodynamics and statistical mechanics
Saxena, A K
2016-01-01
An Introduction to Thermodynamics and Statistical Mechanics aims to serve as a text book for undergraduate hons.and postgraduate students of physics. The book covers First Law of Thermodynamics, Entropy and Second Law ofThermodynamics, Thermodynamic Relations, The Statistical Basis of Thermodynamics, Microcanonical Ensemble,Classical Statistical and Canonical Distribution, Grand Canonical Ensemble, Quantum Statistical Mechanics, PhaseTransitions, Fluctuations, Irreversible Processes and Transport Phenomena (Diffusion).SALIENT FEATURES:iC* Offers students a conceptual development of the subjectiC* Review questions at the end of chapters.NEW TO THE SECOND EDITIONiC* PVT SurfacesiC* Real Heat EnginesiC* Van der Waals Models (Qualitative Considerations)iC* Cluster ExpansioniC* Brownian Motion (Einstein's Theory)
Canonical Modeling of the Multi-Scale Regulation of the Heat Stress Response in Yeast
Directory of Open Access Journals (Sweden)
Luis L. Fonseca
2012-02-01
Full Text Available Heat is one of the most fundamental and ancient environmental stresses, and response mechanisms are found in prokaryotes and shared among most eukaryotes. In the budding yeast Saccharomyces cerevisiae, the heat stress response involves coordinated changes at all biological levels, from gene expression to protein and metabolite abundances, and to temporary adjustments in physiology. Due to its integrative multi-level-multi-scale nature, heat adaptation constitutes a complex dynamic process, which has forced most experimental and modeling analyses in the past to focus on just one or a few of its aspects. Here we review the basic components of the heat stress response in yeast and outline what has been done, and what needs to be done, to merge the available information into computational structures that permit comprehensive diagnostics, interrogation, and interpretation. We illustrate the process in particular with the coordination of two metabolic responses, namely the dramatic accumulation of the protective disaccharide trehalose and the substantial change in the profile of sphingolipids, which in turn affect gene expression. The proposed methods primarily use differential equations in the canonical modeling framework of Biochemical Systems Theory (BST, which permits the relatively easy construction of coarse, initial models even in systems that are incompletely characterized.
A Thermodynamic Mixed-Solid Asphaltene Precipitation Model
DEFF Research Database (Denmark)
Lindeloff, Niels; Heidemann, R.A.; Andersen, Simon Ivar;
1998-01-01
A simple model for the prediction of asphaltene precipitation is proposed. The model is based on an equation of state and uses standard thermodynamics, thus assuming that the precipitation phenomenon is a reversible process. The solid phase is treated as an ideal multicomponent mixture. An activi...
Thermodynamic modeling of the Au-Sb-Si ternary system
Energy Technology Data Exchange (ETDEWEB)
Wang, J., E-mail: jiang.wang@empa.ch [School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin, Guangxi 541004 (China); Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Joining and Interface Technology, Uberlandstrasse 129, Duebendorf, Zuerich CH-8600 (Switzerland); Liu, Y.J. [Western Transportation Institute, Montana State University, Bozeman, MT 59715 (United States); Liu, L.B. [School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083 (China); Zhou, H.Y. [School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin, Guangxi 541004 (China); Jin, Z.P. [School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083 (China)
2011-02-10
Research highlights: > Thermodynamic optimization of the Au-Sb binary system was updated. > The Si-Sb binary system was assessed from critical review of experimental information. > Thermodynamic modeling of the Au-Sb-Si ternary system was performed. > The phase relations of this ternary system are useful to design Au-based solders. - Abstract: Thermodynamic optimization of the Au-Sb binary system was updated as well as the Si-Sb binary system was assessed thermodynamically using the CALPHAD method based on the critical review of the available experimental information from the published literature. The solution phases including liquid, fcc{sub A}1(Au), diamond{sub A}4(Si) and rhombohedral{sub A}7(Sb), are modeled as substitutional solutions and their excess Gibbs energies are expressed by a Redlich-Kister polynomial. The solubility of Si in the intermetallic compound AuSb{sub 2} is not taken into account because of the lack of experimental information. Combined with previous assessment of the Au-Si binary system, thermodynamic modeling of the Au-Sb-Si ternary system was performed to reproduce well the measured phase equilibria. The liquidus projection and several vertical sections of this ternary system were calculated, which are in reasonable agreement with the reported experimental data.
Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates
Energy Technology Data Exchange (ETDEWEB)
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 Canonical Response in Rainfall Characteristics to Global Warming: Projections by IPCC CMIP5 Models
Lau, William K. M.; Wu, H. T.; Kim, K. M.
2012-01-01
Changes in rainfall characteristics induced by global warming are examined based on probability distribution function (PDF) analysis, from outputs of 14 IPCC (Intergovernmental Panel on Climate Change), CMIP (5th Coupled Model Intercomparison Project) models under various scenarios of increased CO2 emissions. Results show that collectively CMIP5 models project a robust and consistent global and regional rainfall response to CO2 warming. Globally, the models show a 1-3% increase in rainfall per degree rise in temperature, with a canonical response featuring large increase (100-250 %) in frequency of occurrence of very heavy rain, a reduction (5-10%) of moderate rain, and an increase (10-15%) of light rain events. Regionally, even though details vary among models, a majority of the models (>10 out of 14) project a consistent large scale response with more heavy rain events in climatologically wet regions, most pronounced in the Pacific ITCZ and the Asian monsoon. Moderate rain events are found to decrease over extensive regions of the subtropical and extratropical oceans, but increases over the extratropical land regions, and the Southern Oceans. The spatial distribution of light rain resembles that of moderate rain, but mostly with opposite polarity. The majority of the models also show increase in the number of dry events (absence or only trace amount of rain) over subtropical and tropical land regions in both hemispheres. These results suggest that rainfall characteristics are changing and that increased extreme rainfall events and droughts occurrences are connected, as a consequent of a global adjustment of the large scale circulation to global warming.
Institute of Scientific and Technical Information of China (English)
胡继敏; 金家善; 严志腾
2013-01-01
The thermodynamic charge performance of a variable-mass thermodynamic system was investigated by the simulation modeling and experimental analysis. Three sets of experiments were conducted for various charge time and charge steam flow under three different control strategies of charge valve. Characteristic performance parameters from the average sub-cooled degree and the charging energy coefficient point of views were also defined to evaluate and predict the charge performance of system combined with the simulation model and experimental data. The results show that the average steam flow reflects the average sub-cooled degree qualitatively, while the charging energy coefficients of 74.6%, 69.9% and 100% relate to the end value of the average sub-cooled degree at 2.1, 2.9 and 0 respectively for the three sets of experiments. The mean and maximum deviations of the results predicted from those by experimental data are smaller than 6.8% and 10.8%, respectively. In conclusion, the decrease of average steam flow can effectively increase the charging energy coefficient in the same charge time condition and therefore improve the thermodynamic charge performance of system. While the increase of the charging energy coefficient by extending the charge time needs the consideration of the operating frequency for steam users.
Systematic assignment of thermodynamic constraints in metabolic network models
Directory of Open Access Journals (Sweden)
Heinemann Matthias
2006-11-01
Full Text Available Abstract Background The availability of genome sequences for many organisms enabled the reconstruction of several genome-scale metabolic network models. Currently, significant efforts are put into the automated reconstruction of such models. For this, several computational tools have been developed that particularly assist in identifying and compiling the organism-specific lists of metabolic reactions. In contrast, the last step of the model reconstruction process, which is the definition of the thermodynamic constraints in terms of reaction directionalities, still needs to be done manually. No computational method exists that allows for an automated and systematic assignment of reaction directions in genome-scale models. Results We present an algorithm that – based on thermodynamics, network topology and heuristic rules – automatically assigns reaction directions in metabolic models such that the reaction network is thermodynamically feasible with respect to the production of energy equivalents. It first exploits all available experimentally derived Gibbs energies of formation to identify irreversible reactions. As these thermodynamic data are not available for all metabolites, in a next step, further reaction directions are assigned on the basis of network topology considerations and thermodynamics-based heuristic rules. Briefly, the algorithm identifies reaction subsets from the metabolic network that are able to convert low-energy co-substrates into their high-energy counterparts and thus net produce energy. Our algorithm aims at disabling such thermodynamically infeasible cyclic operation of reaction subnetworks by assigning reaction directions based on a set of thermodynamics-derived heuristic rules. We demonstrate our algorithm on a genome-scale metabolic model of E. coli. The introduced systematic direction assignment yielded 130 irreversible reactions (out of 920 total reactions, which corresponds to about 70% of all irreversible
A THERMODYNAMIC CAVITATION MODEL APPLICABLE TO HIGH TEMPERATURE FLOW
Directory of Open Access Journals (Sweden)
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.
Thermodynamics-based models of transcriptional regulation with gene sequence.
Wang, Shuqiang; Shen, Yanyan; Hu, Jinxing
2015-12-01
Quantitative models of gene regulatory activity have the potential to improve our mechanistic understanding of transcriptional regulation. However, the few models available today have been based on simplistic assumptions about the sequences being modeled or heuristic approximations of the underlying regulatory mechanisms. In this work, we have developed a thermodynamics-based model to predict gene expression driven by any DNA sequence. The proposed model relies on a continuous time, differential equation description of transcriptional dynamics. The sequence features of the promoter are exploited to derive the binding affinity which is derived based on statistical molecular thermodynamics. Experimental results show that the proposed model can effectively identify the activity levels of transcription factors and the regulatory parameters. Comparing with the previous models, the proposed model can reveal more biological sense.
THERMODYNAMIC MODELING AND FIRST-PRINCIPLES CALCULATIONS
Energy Technology Data Exchange (ETDEWEB)
Turchi, P; Abrikosov, I; Burton, B; Fries, S; Grimvall, G; Kaufman, L; Korzhavyi, P; Manga, R; Ohno, M; Pisch, A; Scott, A; Zhang, W
2005-12-15
The increased application of quantum mechanical-based methodologies to the study of alloy stability has required a re-assessment of the field. The focus is mainly on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio methods with their approximations, constraints, and limitations, recommendations are made for a good usage of first-principles codes with a set of qualifiers. Examples are given to illustrate the power and the limitations of ab initio codes. However, despite the ''success'' of these methodologies, thermodynamics of complex multi-component alloys, as used in engineering applications, requires a more versatile approach presently afforded within CALPHAD. Hence, in a second part, the links that presently exist between ab initio methodologies, experiments, and CALPHAD approach are examined with illustrations. Finally, the issues of dynamical instability and of the role of lattice vibrations that still constitute the subject of ample discussions within the CALPHAD community are revisited in the light of the current knowledge with a set of recommendations.
Thermodynamic Model of Aluminum Combustion in SDF Explosions
Energy Technology Data Exchange (ETDEWEB)
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.
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
WATEQ3 geochemical model: thermodynamic data for several additional solids
Energy Technology Data Exchange (ETDEWEB)
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.
Indian Academy of Sciences (India)
W. X. Zhong
2014-09-01
In this paper, we use the canonical ensemble model to discuss the radiation of a Schwarzschild–de Sitter black hole on the black hole horizon. Using this model, we calculate the probability distribution from function of the emission shell. And the statistical meaning which compare with the distribution function is used to investigate the black hole tunnelling radiation spectrum.We also discuss the mechanism of information flowing from the black hole.
A unified viscoplasticity constitutive model based on irreversible thermodynamics
Institute of Scientific and Technical Information of China (English)
LIU ChangChun; LV HeXiang; GUAN Ping
2008-01-01
A unified viscoplasticity constitutive model for metal materials is developed within the framework of irreversible thermodynamics, and an expression for the Helmholtz free energy function involving the parameters reflecting kinematic hardening and isotropic hardening is given. At the same time a non-associated flow potential function including the corresponding state variables is also given, from which the flow equation and the evolution equations of the internal state variables are derived. Thus, a general theoretical framework constructing a unified viscoplasticity con-stitutive model is given. Compared with the typical unified viscoplasticity constitu-tive models, the presented model evidently satisfies the irreversible thermody-namics laws. Moreover, this method not only provides a new theoretical foundation for further development of the unified viscoplasticity constitutive model, but also gives a new theoretical framework for the stress-strain analysis of more materials.
A unified viscoplasticity constitutive model based on irreversible thermodynamics
Institute of Scientific and Technical Information of China (English)
2008-01-01
A unified viscoplasticity constitutive model for metal materials is developed within the framework of irreversible thermodynamics, and an expression for the Helmholtz free energy function involving the parameters reflecting kinematic hardening and isotropic hardening is given. At the same time a non-associated flow potential function including the corresponding state variables is also given, from which the flow equation and the evolution equations of the internal state variables are derived. Thus, a general theoretical framework constructing a unified viscoplasticity constitutive model is given. Compared with the typical unified viscoplasticity constitutive models, the presented model evidently satisfies the irreversible thermodynamics laws. Moreover, this method not only provides a new theoretical foundation for further development of the unified viscoplasticity constitutive model, but also gives a new theoretical framework for the stress-strain analysis of more materials.
Comparison of canonical and microcanonical definitions of entropy
Matty, Michael; Lancaster, Lachlan; Griffin, William; Swendsen, Robert H.
2017-02-01
For more than 100 years, one of the central concepts in statistical mechanics has been the microcanonical ensemble, which provides a way of calculating the thermodynamic entropy for a specified energy. A controversy has recently emerged between two distinct definitions of the entropy based on the microcanonical ensemble: (1) The Boltzmann entropy, defined by the density of states at a specified energy, and (2) The Gibbs entropy, defined by the sum or integral of the density of states below a specified energy. A critical difference between the consequences of these definitions pertains to the concept of negative temperatures, which by the Gibbs definition cannot exist. In this paper, we call into question the fundamental assumption that the microcanonical ensemble should be used to define the entropy. We base our analysis on a recently proposed canonical definition of the entropy as a function of energy. We investigate the predictions of the Boltzmann, Gibbs, and canonical definitions for a variety of classical and quantum models. Our results support the validity of the concept of negative temperature, but not for all models with a decreasing density of states. We find that only the canonical entropy consistently predicts the correct thermodynamic properties, while microcanonical definitions of entropy, including those of Boltzmann and Gibbs, are correct only for a limited set of models. For models which exhibit a first-order phase transition, we show that the use of the thermodynamic limit, as usually interpreted, can conceal the essential physics.
Goldstein, Sheldon; Lebowitz, Joel L.; Tumulka, Roderich; Zanghi, Nino
2005-01-01
It is well known that a system, S, weakly coupled to a heat bath, B, is described by the canonical ensemble when the composite, S+B, is described by the microcanonical ensemble corresponding to a suitable energy shell. This is true both for classical distributions on the phase space and for quantum density matrices. Here we show that a much stronger statement holds for quantum systems. Even if the state of the composite corresponds to a single wave function rather than a mixture, the reduced ...
Thermodynamic modeling of the Sr-Co-Fe-O system
DEFF Research Database (Denmark)
Zhang, Wei Wei; Povoden-Karadeniz, Erwin; Chen, Ming
2016-01-01
This paper reviews and assesses phase equilibria and thermodynamic properties of phases in the Sr-Co-Fe-O system, with a focus on oxides, especially the SrCo1 - xFexO3 - δ perovskite. In our work, the SrCo1 - xFexO3 - δ perovskite was modeled with a three-sublattice model, where the three sublatt...
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
Directory of Open Access Journals (Sweden)
Springer P.T.
2013-11-01
Full Text Available We have derived a 3-dimensional synthetic model for NIF implosion conditions, by predicting and optimizing fits to a broad set of x-ray and nuclear diagnostics obtained on each shot. By matching x-ray images, burn width, neutron time-of-flight ion temperature, yield, and fuel ρr, we obtain nearly unique constraints on conditions in the hotspot and fuel in a model that is entirely consistent with the observables. This model allows us to determine hotspot density, pressure, areal density (ρr, total energy, and other ignition-relevant parameters not available from any single diagnostic. This article describes the model and its application to National Ignition Facility (NIF tritium–hydrogen–deuterium (THD and DT implosion data, and provides an explanation for the large yield and ρr degradation compared to numerical code predictions.
Twenty lectures on thermodynamics
Buchdahl, H A
2013-01-01
Twenty Lectures on Thermodynamics is a course of lectures, parts of which the author has given various times over the last few years. The book gives the readers a bird's eye view of phenomenological and statistical thermodynamics. The book covers many areas in thermodynamics such as states and transition; adiabatic isolation; irreversibility; the first, second, third and Zeroth laws of thermodynamics; entropy and entropy law; the idea of the application of thermodynamics; pseudo-states; the quantum-static al canonical and grand canonical ensembles; and semi-classical gaseous systems. The text
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.
Ikeda, Noriaki; Xu, Xiaomeng
2014-11-01
Consistent boundary conditions for Alexandrov-Kontsevich-Schwartz-Zaboronsky (AKSZ) sigma models and the corresponding boundary theories are analyzed. As their mathematical structures, we introduce a generalization of differential graded symplectic manifolds, called twisted QP manifolds, in terms of graded symplectic geometry, canonical functions, and QP pairs. We generalize the AKSZ construction of topological sigma models to sigma models with Wess-Zumino terms and show that all the twisted Poisson-like structures known in the literature can actually be naturally realized as boundary conditions for AKSZ sigma models.
Thermodynamical aspects of running vacuum models
Energy Technology Data Exchange (ETDEWEB)
Lima, J.A.S. [Universidade de Sao Paulo, Departamento de Astronomia, Sao Paulo (Brazil); Basilakos, Spyros [Academy of Athens, Research Center for Astronomy and Applied Mathematics, Athens (Greece); Sola, Joan [Univ. de Barcelona, High Energy Physics Group, Dept. d' Estructura i Constituents de la Materia, Institut de Ciencies del Cosmos (ICC), Barcelona, Catalonia (Spain)
2016-04-15
The thermal history of a large class of running vacuum models in which the effective cosmological term is described by a truncated power series of the Hubble rate, whose dominant term is Λ(H) ∝ H{sup n+2}, is discussed in detail. Specifically, by assuming that the ultrarelativistic particles produced by the vacuum decay emerge into space-time in such a way that its energy density ρ{sub r} ∝ T{sup 4}, the temperature evolution law and the increasing entropy function are analytically calculated. For the whole class of vacuum models explored here we find that the primeval value of the comoving radiation entropy density (associated to effectively massless particles) starts from zero and evolves extremely fast until reaching a maximum near the end of the vacuum decay phase, where it saturates. The late-time conservation of the radiation entropy during the adiabatic FRW phase also guarantees that the whole class of running vacuum models predicts the same correct value of the present day entropy, S{sub 0} ∝ 10{sup 87}-10{sup 88} (in natural units), independently of the initial conditions. In addition, by assuming Gibbons¨CHawking temperature as an initial condition, we find that the ratio between the late-time and primordial vacuum energy densities is in agreement with naive estimates from quantum field theory, namely, ρ{sub Λ0}/ρ{sub ΛI} 10{sup -123}. Such results are independent on the power n and suggests that the observed Universe may evolve smoothly between two extreme, unstable, non-singular de Sitter phases. (orig.)
Bhattacharyya, Dhananjay; Halder, Sukanya; Basu, Sankar; Mukherjee, Debasish; Kumar, Prasun; Bansal, Manju
2017-02-01
Comprehensive analyses of structural features of non-canonical base pairs within a nucleic acid double helix are limited by the availability of a small number of three dimensional structures. Therefore, a procedure for model building of double helices containing any given nucleotide sequence and base pairing information, either canonical or non-canonical, is seriously needed. Here we describe a program RNAHelix, which is an updated version of our widely used software, NUCGEN. The program can regenerate duplexes using the dinucleotide step and base pair orientation parameters for a given double helical DNA or RNA sequence with defined Watson-Crick or non-Watson-Crick base pairs. The original structure and the corresponding regenerated structure of double helices were found to be very close, as indicated by the small RMSD values between positions of the corresponding atoms. Structures of several usual and unusual double helices have been regenerated and compared with their original structures in terms of base pair RMSD, torsion angles and electrostatic potentials and very high agreements have been noted. RNAHelix can also be used to generate a structure with a sequence completely different from an experimentally determined one or to introduce single to multiple mutation, but with the same set of parameters and hence can also be an important tool in homology modeling and study of mutation induced structural changes.
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.
Time Hierarchies and Model Reduction in Canonical Non-linear Models
Löwe, Hannes; Kremling, Andreas; Marin-Sanguino, Alberto
2016-01-01
The time-scale hierarchies of a very general class of models in differential equations is analyzed. Classical methods for model reduction and time-scale analysis have been adapted to this formalism and a complementary method is proposed. A unified theoretical treatment shows how the structure of the system can be much better understood by inspection of two sets of singular values: one related to the stoichiometric structure of the system and another to its kinetics. The methods are exemplified first through a toy model, then a large synthetic network and finally with numeric simulations of three classical benchmark models of real biological systems. PMID:27708665
Integrated stoichiometric, thermodynamic and kinetic modelling of steady state metabolism.
Fleming, R M T; Thiele, I; Provan, G; Nasheuer, H P
2010-06-01
The quantitative analysis of biochemical reactions and metabolites is at frontier of biological sciences. The recent availability of high-throughput technology data sets in biology has paved the way for new modelling approaches at various levels of complexity including the metabolome of a cell or an organism. Understanding the metabolism of a single cell and multi-cell organism will provide the knowledge for the rational design of growth conditions to produce commercially valuable reagents in biotechnology. Here, we demonstrate how equations representing steady state mass conservation, energy conservation, the second law of thermodynamics, and reversible enzyme kinetics can be formulated as a single system of linear equalities and inequalities, in addition to linear equalities on exponential variables. Even though the feasible set is non-convex, the reformulation is exact and amenable to large-scale numerical analysis, a prerequisite for computationally feasible genome scale modelling. Integrating flux, concentration and kinetic variables in a unified constraint-based formulation is aimed at increasing the quantitative predictive capacity of flux balance analysis. Incorporation of experimental and theoretical bounds on thermodynamic and kinetic variables ensures that the predicted steady state fluxes are both thermodynamically and biochemically feasible. The resulting in silico predictions are tested against fluxomic data for central metabolism in Escherichia coli and compare favourably with in silico prediction by flux balance analysis.
Energy Technology Data Exchange (ETDEWEB)
Konakli, Katerina, E-mail: konakli@ibk.baug.ethz.ch; Sudret, Bruno
2016-09-15
The growing need for uncertainty analysis of complex computational models has led to an expanding use of meta-models across engineering and sciences. The efficiency of meta-modeling techniques relies on their ability to provide statistically-equivalent analytical representations based on relatively few evaluations of the original model. Polynomial chaos expansions (PCE) have proven a powerful tool for developing meta-models in a wide range of applications; the key idea thereof is to expand the model response onto a basis made of multivariate polynomials obtained as tensor products of appropriate univariate polynomials. The classical PCE approach nevertheless faces the “curse of dimensionality”, namely the exponential increase of the basis size with increasing input dimension. To address this limitation, the sparse PCE technique has been proposed, in which the expansion is carried out on only a few relevant basis terms that are automatically selected by a suitable algorithm. An alternative for developing meta-models with polynomial functions in high-dimensional problems is offered by the newly emerged low-rank approximations (LRA) approach. By exploiting the tensor–product structure of the multivariate basis, LRA can provide polynomial representations in highly compressed formats. Through extensive numerical investigations, we herein first shed light on issues relating to the construction of canonical LRA with a particular greedy algorithm involving a sequential updating of the polynomial coefficients along separate dimensions. Specifically, we examine the selection of optimal rank, stopping criteria in the updating of the polynomial coefficients and error estimation. In the sequel, we confront canonical LRA to sparse PCE in structural-mechanics and heat-conduction applications based on finite-element solutions. Canonical LRA exhibit smaller errors than sparse PCE in cases when the number of available model evaluations is small with respect to the input
Konakli, Katerina; Sudret, Bruno
2016-09-01
The growing need for uncertainty analysis of complex computational models has led to an expanding use of meta-models across engineering and sciences. The efficiency of meta-modeling techniques relies on their ability to provide statistically-equivalent analytical representations based on relatively few evaluations of the original model. Polynomial chaos expansions (PCE) have proven a powerful tool for developing meta-models in a wide range of applications; the key idea thereof is to expand the model response onto a basis made of multivariate polynomials obtained as tensor products of appropriate univariate polynomials. The classical PCE approach nevertheless faces the "curse of dimensionality", namely the exponential increase of the basis size with increasing input dimension. To address this limitation, the sparse PCE technique has been proposed, in which the expansion is carried out on only a few relevant basis terms that are automatically selected by a suitable algorithm. An alternative for developing meta-models with polynomial functions in high-dimensional problems is offered by the newly emerged low-rank approximations (LRA) approach. By exploiting the tensor-product structure of the multivariate basis, LRA can provide polynomial representations in highly compressed formats. Through extensive numerical investigations, we herein first shed light on issues relating to the construction of canonical LRA with a particular greedy algorithm involving a sequential updating of the polynomial coefficients along separate dimensions. Specifically, we examine the selection of optimal rank, stopping criteria in the updating of the polynomial coefficients and error estimation. In the sequel, we confront canonical LRA to sparse PCE in structural-mechanics and heat-conduction applications based on finite-element solutions. Canonical LRA exhibit smaller errors than sparse PCE in cases when the number of available model evaluations is small with respect to the input dimension, a
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.
Balawender, Robert
2009-01-01
A unified formulation of the equilibrium state of a many-electron system in terms of an ensemble (mixed-state) density matrix, which applies the maximum entropy principle combined with the use of Massieu-Planck function, is presented. The properties of the characteristic functionals for macrocanonical ensemble are established. Their extension to other ensembles is accomplished via a Legendre transform. The relations between equilibrium states defined by a formal mathematical procedure and by criteria adopted for traditional (Gibbs, Helmholtz) potentials are investigated using Massieu-Planck transform. The preeminence of the Massieu-Planck function over the traditional thermodynamic potentials is discussed in detail on an example of their second derivatives. Introduced functions are suitable for application to the extensions of the density functional theory, both at finite and zero temperatures.
Energy Technology Data Exchange (ETDEWEB)
Al Mamon, Abdulla; Das, Sudipta [Visva-Bharati, Department of Physics, Santiniketan (India)
2015-06-15
In this present work, we try to build up a cosmological model using a non-canonical scalar field within the framework of a spatially flat FRW space-time. In this context, we have considered four different parametrizations of the equation of state parameter of the non-canonical scalar field. Under this scenario, analytical solutions for various cosmological parameters have been found out. It has been found that the deceleration parameter shows a smooth transition from a positive value to some negative value which indicates that the universe was undergoing an early deceleration followed by late time acceleration which is essential for the structure formation of the universe. With these four parametrizations, the future evolution of the models are also discussed. It has been found that one of the models (Generalized Chaplygin gas model, GCG) mimics the concordance ΛCDM in the near future, whereas two other models (CPL and JBP) diverge due to future singularity. Finally, we have studied these theoretical models with the latest datasets from SN Ia + H(z) + BAO/CMB. (orig.)
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
Directory of Open Access Journals (Sweden)
Viktor G. Czinner
2017-02-01
Full Text Available We consider the thermodynamic and stability problem of Kerr black holes arising from the nonextensive/nonadditive nature of the Bekenstein–Hawking entropy formula. Nonadditive thermodynamics is often criticized by asserting that the zeroth law cannot be compatible with nonadditive composition rules, so in this work we follow the so-called formal logarithm method to derive an additive entropy function for Kerr black holes also satisfying the zeroth law’s requirement. Starting from the most general, equilibrium compatible, nonadditive entropy composition rule of Abe, we consider the simplest non-parametric approach that is generated by the explicit nonadditive form of the Bekenstein–Hawking formula. This analysis extends our previous results on the Schwarzschild case, and shows that the zeroth law-compatible temperature function in the model is independent of the mass–energy parameter of the black hole. By applying the Poincaré turning point method, we also study the thermodynamic stability problem in the system.
De Siena, S; Illuminati, F; Siena, Silvio De; Lisi, Antonio Di; Illuminati, Fabrizio
2002-01-01
We introduce nonlinear canonical transformations that yield effective Hamiltonians of multiphoton down conversion processes, and we define the associated non-Gaussian multiphoton squeezed states as the coherent states of the multiphoton Hamiltonians. We study in detail the four-photon processes and the associated non-Gaussian four-photon squeezed states. The realization of squeezing, the behavior of the field statistics, and the structure of the phase space distributions show that these states realize a natural four-photon generalization of the two-photon squeezed states.
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.
Mcconaghy, Trent; Gielen, Georges
2011-01-01
This paper presents a method to automatically generate compact symbolic performance models of analog circuits with no prior specification of an equation template. The approach takes SPICE simulation data as input, which enables modeling of any nonlinear circuits and circuit characteristics. Genetic programming is applied as a means of traversing the space of possible symbolic expressions. A grammar is specially designed to constrain the search to a canonical form for functions. Novel evolutionary search operators are designed to exploit the structure of the grammar. The approach generates a set of symbolic models which collectively provide a tradeoff between error and model complexity. Experimental results show that the symbolic models generated are compact and easy to understand, making this an effective method for aiding understanding in analog design. The models also demonstrate better prediction quality than posynomials.
Thermodynamic Modeling of Natural Gas Systems Containing Water
DEFF Research Database (Denmark)
Karakatsani, Eirini K.; Kontogeorgis, Georgios M.
2013-01-01
with a heavy phase were previously obtained using cubic plus association (CPA) coupled with a solid phase model in the case of hydrates, for the binary systems of water–methane and water–nitrogen and a few natural gas mixtures. In this work, CPA is being validated against new experimental data, both water...... 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...
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
Canonical Strangeness Enhancement
Sollfrank, J; Redlich, Krzysztof; Satz, Helmut
1998-01-01
According to recent experimental data and theoretical developments we discuss three distinct topics related to strangeness enhancement in nuclear reactions. We investigate the compatibility of multi-strange particle ratios measured in a restricted phase space with thermal model parameters extracted recently in 4pi. We study the canonical suppression as a possible reason for the observed strangeness enhancement and argue that a connection between QGP formation and the undersaturation of strangeness is not excluded.
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.
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.
Climatic and thermodynamic modelling of rapid development drivages
Energy Technology Data Exchange (ETDEWEB)
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.
The Transport of Relative Canonical Helicity
You, Setthivoine
2012-01-01
The evolution of relative canonical helicity is examined in the two-fluid magnetohydrodynamic formalism. Canonical helicity is defined here as the helicity of the plasma species' canonical momentum. The species' canonical helicity are coupled together and can be converted from one into the other while the total gauge-invariant relative canonical helicity remains globally invariant. The conversion is driven by enthalpy differences at a surface common to ion and electron canonical flux tubes. The model provides an explanation for why the threshold for bifurcation in counter-helicity merging depends on the size parameter. The size parameter determines whether magnetic helicity annihilation channels enthalpy into the magnetic flux tube or into the vorticity flow tube components of the canonical flux tube. The transport of relative canonical helicity constrains the interaction between plasma flows and magnetic fields, and provides a more general framework for driving flows and currents from enthalpy or inductive b...
A Thermodynamic Model for Argon Plasma Kernel Formation
Directory of Open Access Journals (Sweden)
James Keck
2010-11-01
Full Text Available Plasma kernel formation of argon is studied experimentally and theoretically. The experiments have been performed in a constant volume cylindrical vessel located in a shadowgraph system. The experiments have been done in constant pressure. The energy of plasma is supplied by an ignition system through two electrodes located in the vessel. The experiments have been done with two different spark energies to study the effect of input energy on kernel growth and its properties. A thermodynamic model employing mass and energy balance was developed to predict the experimental data. The agreement between experiments and model prediction is very good. The effect of various parameters such as initial temperature, initial radius of the kernel, and the radiation energy loss have been investigated and it has been concluded that initial condition is very important on formation and expansion of the kernel.
Thermodynamic 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.
On the thermodynamic properties of the generalized Gaussian core model
Directory of Open Access Journals (Sweden)
B.M.Mladek
2005-01-01
Full Text Available We present results of a systematic investigation of the properties of the generalized Gaussian core model of index n. The potential of this system interpolates via the index n between the potential of the Gaussian core model and the penetrable sphere system, thereby varying the steepness of the repulsion. We have used both conventional and self-consistent liquid state theories to calculate the structural and thermodynamic properties of the system; reference data are provided by computer simulations. The results indicate that the concept of self-consistency becomes indispensable to guarantee excellent agreement with simulation data; in particular, structural consistency (in our approach taken into account via the zero separation theorem is obviously a very important requirement. Simulation results for the dimensionless equation of state, β P / ρ, indicate that for an index-value of 4, a clustering transition, possibly into a structurally ordered phase might set in as the system is compressed.
Thermodynamic Development of Corrosion Rate Modeling in Iron Phosphate Glasses
Energy Technology Data Exchange (ETDEWEB)
Schlesinger, Mark [Missouri Univ. of Science and Technology, Rolla, MO (United States); Brow, Richard [Missouri Univ. of Science and Technology, Rolla, MO (United States)
2011-10-31
A two-year research program investigated links between the thermodynamic properties of phosphate glasses and their corrosion rates in different solutions. Glasses in the Na_{2}O-CaO-P_{2}O_{5} and Na_{2}O-Fe_{2}O_{3}-PO_{5} systems were prepared and characterized. These glasses were then exposed in bulk and powder form to acid (0.1M HCl), basic (0.1M KOH) and neutral (deionized water) solutions at varying exposure times and temperatures. Analysis of the solution and the glass after exposure determined the rate and type of corrosion that occurred. Simultaneously, efforts were made to determine the thermodynamic properties of solid iron phosphate compounds. This included measurement of low temperature (5-300 K) heat capacities, measured at Brigham Young University; the attempted use of a Parr calorimeter to measure ambient temperature enthalpies of formation; and attempted measurement of temperature heat capacities. Only the first of the three tasks was successfully accomplished. In lieu of experimental measurement of enthalpies of formation, first-principles calculation of enthalpies of formation was performed at Missouri S&T; these results will be used in subsequent modeling efforts.
Fundamental Thermodynamic Model for Analysis of Stream Temperature Data
Davis, L.; Reiter, M.; Groom, J.; Dent, L.
2012-12-01
Stream temperature is a critical aquatic ecosystem parameter and has been extensively studied for many years. Complex models have been built as a way to understand stream temperature dynamics and estimate the magnitude of anthropogenic influences on temperature. These models have proven very useful in estimating the relative contribution of various thermal energy sources to the stream heat budget and how management can alter the heat budget. However, the large number of measured or estimated input parameters required by such models makes their application to the analysis of specific stream temperature data difficult when the necessary input data is not readily available. To gain insight into the physical processes governing stream temperature behavior in forested streams we analyzed data based on fundamental thermodynamic concepts. The dataset we used is from a recent multi-year study on the effects of timber harvest on stream temperature in the Oregon Coast Range. From the hourly temperature data we extracted time-averaged diurnal heating and cooling rates. Examining the data in this context allowed us to qualitatively assess changes in the relative magnitude of stream temperature (T), stream equilibrium temperature (Teq), and effective heat transfer coefficient (h) across years and treatments. A benefit of analyzing the data in this way is that it separates the influence of timber harvest on stream temperature from that of climate variation. To categorize longitudinal temperature behaviors before and after timber harvest we developed a data-event matrix which specifies qualitative constraints (i.e., what is physically possible for T, Teq and h) for a given set of observed stream temperature responses. We then analyzed data from 18 different streams to categorize the temperature response to management. Understanding stream temperature dynamics using fundamental thermodynamic concepts provides insight into the processes governing stream temperature and the pathways
Thermodynamic modeling of the Ba - Mg binary system
Energy Technology Data Exchange (ETDEWEB)
Ren, Xin; Li, Changrong; Du, Zhenmin; Guo, Cuiping; Chen, Sicheng [Univ. of Science and Technology, Beijing (China). School of Materials Science and Engineering
2013-04-15
On the basis of the thermochemical and phase equilibrium experimental data, the phase diagram of the Ba - Mg binary system has been assessed by means of the calculation of phase diagrams technique. The liquid phase is of unlimited solubility and modeled as a solution phase using the Redlich-Kister equation. The intermetallic compounds, Mg{sub 17}Ba{sub 2}, Mg{sub 23}Ba{sub 6} and Mg{sub 2}Ba, with no solubility ranges are treated as strict stoichiometric compounds with the formula Mg{sub m} Ba{sub n}. Two terminal phases, BccBa and HcpMg, are kept as solution phases, since the solubilities of the two phases are of considerable importance. After optimization, a set of self-consistent thermodynamic parameters has been obtained. The calculated values agree well with the available experimental data.
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.
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.
Coal pyrolysis in plasma and thermodynamic analysis for model compound
Energy Technology Data Exchange (ETDEWEB)
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.
Thermodynamic model of coherent island formation on vicinal substrate
Energy Technology Data Exchange (ETDEWEB)
Zhang, Xu, E-mail: zhangxubetter@gmail.com; Sun, Xiao-Hong [Henan Key Laboratory of Laser and Opto-electric Information Technology, School of Information Engineering, Zhengzhou University, Zhengzhou 450052 (China); Yu, Yanguang [School of Electrical, Computer and Telecommunications Engineering, University of Wollongong, Northfields Ave, Wollongong, New South Wales 2522 (Australia); Ren, Xiaomin [State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876 (China)
2014-04-28
A thermodynamic model has been proposed to address the formation of coherent island on the vicinal substrate. The morphological transition from square based island to elongated based one with various substrate misorientations is described. The initial stage of nucleation and growth process of islands in Stranski–Krastanow system is studied by taking into account the elastic deformations and the change of energy in the case of two-dimensional growth mode. The theoretical analysis shows the minimum nucleation barrier of island is on the decrease with increment of substrate misorientation, which means the nucleation of island on vicinal substrate is more favorable than that on flat substrate. By using the fitting data of experimental results done by Persichetti et al., [Phys. Rev. Lett. 104, 036104 (2010) and Phys. Rev. B 82, 121309(R) (2010)], we provide a meaningful explanation of the experimental observations.
Thermodynamic study on some alkanediol solutions: Measurement and modeling
Energy Technology Data Exchange (ETDEWEB)
Moosavi, Mehrdad; Motahari, Ahmad; Omrani, Abdollah, E-mail: omrani@umz.ac.ir; Rostami, Abbas Ali
2013-06-10
Highlights: • Measuring densities and viscosities for binary mixtures of some alkanediols. • Finding excess molar volume, partial molar volume and thermal expansion coefficient. • Fitting excess molar volume values with PFP and Redlich–Kister polynomial equations. • Deducing excess Gibbs free energy of activation and other thermodynamic parameters. • Predicting viscosity values with different single parameter semi empirical equations. - Abstract: The densities ρ and viscosities η of 1,2-ethanediol with 1,2-propanediol or 1,3-propanediol, and 1,2-propanediol with 1,3-propanediol binary liquid mixtures over the entire concentration range at temperatures (298.15 to 308.15) K with 5 K interval were measured. The experimental data were used to calculate the excess molar volume V{sub m}{sup E}, partial molar volume V{sup ¯}{sub m,i}, partial molar volume at infinite dilution V{sup ¯}{sub i}{sup ∞}, apparent molar volume V{sub φi}, coefficient of thermal expansion α{sub p}, excess coefficient of thermal expansion α{sub p}{sup E}, excess viscosity η{sup E}, excess Gibbs energy of activation ΔG{sup *E}, and other thermodynamic parameters. A Redlich–Kister equation and Prigogine–Flory–Patterson (PFP) model was applied to correlate the excess molar volume results. Moreover, the viscosity data were correlated with the Grunberg–Nissan, Tamura–Kurata, Hind–Ubbelohde and Katti–Chaudhary equations. Good agreement was found between experimental data and modeling results.
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.
Thermodynamics of G.A mispairs in DNA: continuum electrostatic model
Berashevich, Julia
2008-01-01
An analysis of the stability of a duplex containing G.A mispairs or G.A/A.G tandem during DNA melting has revealed that duplex stability depends on both DNA sequences and on the conformations of the G.A mispairs. The thermodynamics of single pair opening for G(anti).A(syn) and G(anti).A(anti) conformations adopted by G.A mispairs is found to strongly correlate with that of the canonical base pairs, while for sheared conformation a significant difference is observed.
Thermodynamics of G x A mispairs in DNA: continuum electrostatic model.
Berashevich, Julia; Chakraborty, Tapash
2009-01-07
An analysis of the stability of a duplex containing G x A mispairs or G x A/A x G tandem during the DNA melting has shown that the duplex stability depends on both DNA sequences and the conformations of the G x A mispairs. The thermodynamics of single pair opening for the G(anti) x A(syn) and G(anti) x A(anti) conformations adopted by a G x A mispair is found to strongly correlate with that of the canonical base pairs, while for the sheared conformation a significant difference is observed.
A thermodynamic model of microtubule assembly and disassembly.
Directory of Open Access Journals (Sweden)
Bernard M A G Piette
Full Text Available Microtubules are self-assembling polymers whose dynamics are essential for the normal function of cellular processes including chromosome separation and cytokinesis. Therefore understanding what factors effect microtubule growth is fundamental to our understanding of the control of microtubule based processes. An important factor that determines the status of a microtubule, whether it is growing or shrinking, is the length of the GTP tubulin microtubule cap. Here, we derive a Monte Carlo model of the assembly and disassembly of microtubules. We use thermodynamic laws to reduce the number of parameters of our model and, in particular, we take into account the contribution of water to the entropy of the system. We fit all parameters of the model from published experimental data using the GTP tubulin dimer attachment rate and the lateral and longitudinal binding energies of GTP and GDP tubulin dimers at both ends. Also we calculate and incorporate the GTP hydrolysis rate. We have applied our model and can mimic published experimental data, which formerly suggested a single layer GTP tubulin dimer microtubule cap, to show that these data demonstrate that the GTP cap can fluctuate and can be several microns long.
A 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.
Critical, statistical, and thermodynamical properties of lattice models
Energy Technology Data Exchange (ETDEWEB)
Varma, Vipin Kerala
2013-10-15
In this thesis we investigate zero temperature and low temperature properties - critical, statistical and thermodynamical - of lattice models in the contexts of bosonic cold atom systems, magnetic materials, and non-interacting particles on various lattice geometries. We study quantum phase transitions in the Bose-Hubbard model with higher body interactions, as relevant for optical lattice experiments of strongly interacting bosons, in one and two dimensions; the universality of the Mott insulator to superfluid transition is found to remain unchanged for even large three body interaction strengths. A systematic renormalization procedure is formulated to fully re-sum these higher (three and four) body interactions into the two body terms. In the strongly repulsive limit, we analyse the zero and low temperature physics of interacting hard-core bosons on the kagome lattice at various fillings. Evidence for a disordered phase in the Ising limit of the model is presented; in the strong coupling limit, the transition between the valence bond solid and the superfluid is argued to be first order at the tip of the solid lobe.
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.
Canonical and micro-canonical typical entanglement of continuous variable systems
Energy Technology Data Exchange (ETDEWEB)
Serafini, A [Institute for Mathematical Sciences, 53 Prince' s Gate, Imperial College London, London SW7 2PG (United Kingdom); Dahlsten, O C O [Institute for Mathematical Sciences, 53 Prince' s Gate, Imperial College London, London SW7 2PG (United Kingdom); Gross, D [Institute for Mathematical Sciences, 53 Prince' s Gate, Imperial College London, London SW7 2PG (United Kingdom); Plenio, M B [Institute for Mathematical Sciences, 53 Prince' s Gate, Imperial College London, London SW7 2PG (United Kingdom)
2007-08-03
We present a framework, compliant with the general canonical principle of statistical mechanics, to define measures on the set of pure Gaussian states of continuous variable systems. Within such a framework, we define two specific measures, referred to as 'micro-canonical' and 'canonical', and apply them to study systematically the statistical properties of the bipartite entanglement of n-mode pure Gaussian states at, respectively, given maximal energy and given temperature. We prove the 'concentration of measure' around a finite average, occurring for the entanglement in the thermodynamical limit in both the canonical and the micro-canonical approach. For finite n, we determine analytically the average and standard deviation of the entanglement (as quantified by the reduced purity) between one mode and all the other modes. Furthermore, we numerically investigate more general situations, clearly showing that the onset of the concentration of measure already occurs at relatively small n.
Thermodynamic Property Model of Wide-Fluid Phase Propane
Directory of Open Access Journals (Sweden)
I Made Astina
2007-05-01
Full Text Available A new thermodynamic property model for propane is expressed in form of the Helmholtz free energy function. It consists of eight terms of the ideal-gas part and eighteen terms of the residual part. Accurate experimental data of fluid properties and theoretical approach from the intermolecular potential were simultaneously considered in the development to insure accuracy and to improve reliability of the equation of state over wide range of pressures and temperatures. Based on the state range of experimental data used in the model development, the validity range is judged from the triple-point of 85.48 K to temperature of 450 K and pressure up to 60 MPa. The uncertainties with respect to different properties are estimated to be 0.03% in ideal-gas isobaric specific heat, 0.2% in liquid phase density, 0.3% in gaseous phase density 1% in specific heats, 0.1% in vapor-pressure except at very low temperatures, 0.05% in saturated-liquid density, 0.02% in speed of sound of the gaseous phase and 1% in speed of sound of the liquid phase.
Spin Foams and Canonical Quantization
Alexandrov, Sergei; Noui, Karim
2011-01-01
This review is devoted to the analysis of the mutual consistency of the spin foam and canonical loop quantizations in three and four spacetime dimensions. In the three-dimensional context, where the two approaches are in good agreement, we show how the canonical quantization \\`a la Witten of Riemannian gravity with a positive cosmological constant is related to the Turaev-Viro spin foam model, and how the Ponzano-Regge amplitudes are related to the physical scalar product of Riemannian loop quantum gravity without cosmological constant. In the four-dimensional case, we recall a Lorentz-covariant formulation of loop quantum gravity using projected spin networks, compare it with the new spin foam models, and identify interesting relations and their pitfalls. Finally, we discuss the properties which a spin foam model is expected to possess in order to be consistent with the canonical quantization, and suggest a new model illustrating these results.
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.
DEFF Research Database (Denmark)
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...
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.
Canonical quantization of a two-dimensional model with anomalous breaking of gauge invariance
Girotti, Horacio Oscar; Rothe, Heinz J.; Rothe, Klaus D.
1986-01-01
We investigate in detail the operator quantum dynamics of a two-dimensional model exhibiting anomalous breaking of gauge invariance. The equal-time algebra is systematically obtained by using the Dirac-bracket formalism for constrained systems. For certain values of the regularization parameter the system is shown to undergo drastic changes. For the value of the parameter corresponding to the chiral Schwinger model no operator solutions are found to exist.
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.
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 modelling of Mg(BH{sub 4}){sub 2}
Energy Technology Data Exchange (ETDEWEB)
Pinatel, E.R.; Albanese, E.; Civalleri, B.; Baricco, M.
2015-10-05
Highlights: • DFT calculations providing missing thermodynamic data for Mg(BH{sub 4}){sub 2}were performed. • A Calphad assessment of Mg(BH{sub 4}){sub 2} was performed, considering all the available data. • Stable and metastable phase diagrams have been calculated for Mg(BH{sub 4}){sub 2}. • Several dehydrogenation paths of Mg(BH{sub 4}){sub 2} have been analysed and discussed. - Abstract: Application of the Calphad method to the description of thermodynamic properties in complex borohydride-based systems may allow a faster development of hydrogen storage materials. It is, however, limited by the low number of available thermodynamic description for borohydrides in thermodynamic databases. In the present work, a Calphad assessment of Mg(BH{sub 4}){sub 2} has been performed, considering available thermodynamic data. DFT calculations have been performed in order to provide missing thermodynamic data and to calculate the relative stability of the α, β and γ polymorphs. Experimental results have been compared detecting inconsistencies between them. The database obtained has been used to estimate driving forces for several dehydrogenation reactions. The dehydrogenation reaction leading to the formation of MgB{sub 2} and gaseous hydrogen is the most favoured thermodynamically, even if at low temperatures the formation of MgB{sub 12}H{sub 12} is competitive. On the contrary, positive driving forces have been calculated for the decomposition into B{sub 2}H{sub 6} and Mg(B{sub 3}H{sub 8}){sub 2}.
On Thermodynamics Problems in the Single-Phase-Lagging Heat Conduction Model
Directory of Open Access Journals (Sweden)
Shu-Nan Li
2016-11-01
Full Text Available Thermodynamics problems for the single-phase-lagging (SPL model have not been much studied. In this paper, the violation of the second law of thermodynamics by the SPL model is studied from two perspectives, which are the negative entropy production rate and breaking equilibrium spontaneously. The methods for the SPL model to avoid the negative entropy production rate are proposed, which are extended irreversible thermodynamics and the thermal relaxation time. Modifying the entropy production rate positive or zero is not enough to avoid the violation of the second law of thermodynamics for the SPL model, because the SPL model could cause breaking equilibrium spontaneously in some special circumstances. As comparison, it is shown that Fourier’s law and the CV model cannot break equilibrium spontaneously by analyzing mathematical energy integral.
Multiplicity fluctuations in heavy-ion collisions using canonical and grand-canonical ensemble
Energy Technology Data Exchange (ETDEWEB)
Garg, P. [Indian Institute of Technology Indore, Discipline of Physics, School of Basic Science, Simrol (India); Mishra, D.K.; Netrakanti, P.K.; Mohanty, A.K. [Bhabha Atomic Research Center, Nuclear Physics Division, Mumbai (India)
2016-02-15
We report the higher-order cumulants and their ratios for baryon, charge and strangeness multiplicity in canonical and grand-canonical ensembles in ideal thermal model including all the resonances. When the number of conserved quanta is small, an explicit treatment of these conserved charges is required, which leads to a canonical description of the system and the fluctuations are significantly different from the grand-canonical ensemble. Cumulant ratios of total-charge and net-charge multiplicity as a function of collision energies are also compared in grand-canonical ensemble. (orig.)
Thermodynamics of spin chains of Haldane-Shastry type and one-dimensional vertex models
Energy Technology Data Exchange (ETDEWEB)
Enciso, Alberto [Instituto de Ciencias Matematicas, Consejo Superior de Investigaciones Cientificas, 28049 Madrid (Spain); Finkel, Federico [Departamento de Fisica Teorica II, Universidad Complutense de Madrid, 28040 Madrid (Spain); Gonzalez-Lopez, Artemio, E-mail: artemio@fis.ucm.es [Departamento de Fisica Teorica II, Universidad Complutense de Madrid, 28040 Madrid (Spain)
2012-11-15
We study the thermodynamic properties of spin chains of Haldane-Shastry type associated with the A{sub N-1} root system in the presence of a uniform external magnetic field. To this end, we exactly compute the partition function of these models for an arbitrary finite number of spins. We then show that these chains are equivalent to a suitable inhomogeneous classical Ising model in a spatially dependent magnetic field, generalizing the results of Basu-Mallick et al. for the zero magnetic field case. Using the standard transfer matrix approach, we are able to compute in closed form the free energy per site in the thermodynamic limit. We perform a detailed analysis of the chains' thermodynamics in a unified way, with special emphasis on the zero field and zero temperature limits. Finally, we provide a novel interpretation of the thermodynamic quantities of spin chains of Haldane-Shastry type as weighted averages of the analogous quantities over an ensemble of classical Ising models. - Highlights: Black-Right-Pointing-Pointer Partition function of spin chains of Haldane-Shastry type in magnetic field. Black-Right-Pointing-Pointer Equivalence to classical inhomogeneous Ising models. Black-Right-Pointing-Pointer Free energy per site, other thermodynamic quantities in thermodynamic limit. Black-Right-Pointing-Pointer Zero field, zero temperature limits. Black-Right-Pointing-Pointer Thermodynamic equivalence with ensemble of classical Ising models.
Wilson Lines and a Canonical Basis of SU(4) Heterotic Standard Models
Ovrut, Burt; Spinner, Sogee
2012-01-01
The spontaneous breaking of SU(4) heterotic standard models by Z_3 x Z_3 Wilson lines to the MSSM with three right-handed neutrino supermultiplets and gauge group SU(3)_C x SU(2)_L x U(1) x U(1) is explored. The two-dimensional subspace of the Spin(10) Lie algebra that commutes with su(3)_C + su(2)_L is analyzed. It is shown that there is a unique basis for which the initial soft supersymmetry breaking parameters are uncorrelated and for which the U(1) x U(1) field strengths have no kinetic mixing at any scale. If the Wilson lines "turn on" at different scales, there is an intermediate regime with either a left-right or a Pati-Salam type model. We compute their spectra directly from string theory, and adjust the associated mass parameter so that all gauge parameters exactly unify. A detailed analysis of the running gauge couplings and soft gaugino masses is presented.
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...
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.
Turkheimer, Federico E; Leech, Robert; Expert, Paul; Lord, Louis-David; Vernon, Anthony C
2015-08-01
A variety of anatomical and physiological evidence suggests that the brain performs computations using motifs that are repeated across species, brain areas, and modalities. The computational architecture of cortex, for example, is very similar from one area to another and the types, arrangements, and connections of cortical neurons are highly stereotyped. This supports the idea that each cortical area conducts calculations using similarly structured neuronal modules: what we term canonical computational motifs. In addition, the remarkable self-similarity of the brain observables at the micro-, meso- and macro-scale further suggests that these motifs are repeated at increasing spatial and temporal scales supporting brain activity from primary motor and sensory processing to higher-level behaviour and cognition. Here, we briefly review the biological bases of canonical brain circuits and the role of inhibitory interneurons in these computational elements. We then elucidate how canonical computational motifs can be repeated across spatial and temporal scales to build a multiplexing information system able to encode and transmit information of increasing complexity. We point to the similarities between the patterns of activation observed in primary sensory cortices by use of electrophysiology and those observed in large scale networks measured with fMRI. We then employ the canonical model of brain function to unify seemingly disparate evidence on the pathophysiology of schizophrenia in a single explanatory framework. We hypothesise that such a framework may also be extended to cover multiple brain disorders which are grounded in dysfunction of GABA interneurons and/or these computational motifs.
Energy Technology Data Exchange (ETDEWEB)
Galan, S.F. [Dpto. de Inteligencia Artificial, E.T.S.I. Informatica (UNED), Juan del Rosal, 16, 28040 Madrid (Spain)]. E-mail: seve@dia.uned.es; Mosleh, A. [2100A Marie Mount Hall, Materials and Nuclear Engineering Department, University of Maryland, College Park, MD 20742 (United States)]. E-mail: mosleh@umd.edu; Izquierdo, J.M. [Area de Modelado y Simulacion, Consejo de Seguridad Nuclear, Justo Dorado, 11, 28040 Madrid (Spain)]. E-mail: jmir@csn.es
2007-08-15
The {omega}-factor approach is a method that explicitly incorporates organizational factors into Probabilistic safety assessment of nuclear power plants. Bayesian networks (BNs) are the underlying formalism used in this approach. They have a structural part formed by a graph whose nodes represent organizational variables, and a parametric part that consists of conditional probabilities, each of them quantifying organizational influences between one variable and its parents in the graph. The aim of this paper is twofold. First, we discuss some important limitations of current procedures in the {omega}-factor approach for either assessing conditional probabilities from experts or estimating them from data. We illustrate the discussion with an example that uses data from Licensee Events Reports of nuclear power plants for the estimation task. Second, we introduce significant improvements in the way BNs for the {omega}-factor approach can be constructed, so that parameter acquisition becomes easier and more intuitive. The improvements are based on the use of noisy-OR gates as model of multicausal interaction between each BN node and its parents.
Canonical Information Analysis
DEFF Research Database (Denmark)
Vestergaard, Jacob Schack; Nielsen, Allan Aasbjerg
2015-01-01
Canonical correlation analysis is an established multivariate statistical method in which correlation between linear combinations of multivariate sets of variables is maximized. In canonical information analysis introduced here, linear correlation as a measure of association between variables is ...... airborne data. The simulation study shows that canonical information analysis is as accurate as and much faster than algorithms presented in previous work, especially for large sample sizes. URL: http://www.imm.dtu.dk/pubdb/p.php?6270...
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)
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.
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...
Giacoppo, Sabrina; Soundara Rajan, Thangavelu; De Nicola, Gina Rosalinda; Iori, Renato; Bramanti, Placido; Mazzon, Emanuela
2016-01-01
Aberrant canonical Wnt-β-catenin signaling has been reported in multiple sclerosis (MS), although the results are controversial. The present study aimed to examine the role of the Wnt-β-catenin pathway in experimental MS and also to test moringin (4-[α-L-rhamnopyranosyloxy]-benzyl isothiocyanate), resulting from exogenous myrosinase hydrolysis of the natural phytochemical glucomoringin 4(α-L-rhamnosyloxy)-benzyl glucosinolate as a modulator of neuroinflammation via the β-catenin-PPARγ axis. Experimental autoimmune encephalomyelitis (EAE), the most common model of MS, was induced in C57BL/6 mice by immunization with MOG35-55. Released moringin (10 mg/kg glucomoringin +5 μL myrosinase/mouse) was administered daily for 1 week before EAE induction and continued until mice were killed on day 28 after EAE induction. Our results clearly showed that the Wnt-β-catenin pathway was downregulated in the EAE model, whereas moringin pretreatment was able to avert this. Moringin pretreatment normalizes the aberrant Wnt-β-catenin pathway, resulting in GSK3β inhibition and β-catenin upregulation, which regulates T-cell activation (CD4 and FoxP3), suppresses the main inflammatory mediators (IL-1β, IL-6, and COX2), through activation of PPARγ. In addition, moringin attenuates apoptosis by reducing the expression of the Fas ligand and cleaved caspase 9, and in parallel increases antioxidant Nrf2 expression in EAE mice. Taken together, our results provide an interesting discovery in identifying moringin as a modulator of the Wnt-β-catenin signaling cascade and as a new potential therapeutic target for MS treatment.
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.
DEFF Research Database (Denmark)
Faramarzi, Leila; Kontogeorgis, Georgios; Thomsen, Kaj
2009-01-01
The extended UNIQUAC model [K. Thomsen, R Rasmussen, Chem. Eng. Sci. 54 (1999) 1787-1802] was applied to the thermodynamic representation of carbon dioxide absorption in aqueous monoethanolamine (MEA), methyldiethanolamine (MDEA) and varied strength mixtures of the two alkanolamines (MEA-MDEA). F......The extended UNIQUAC model [K. Thomsen, R Rasmussen, Chem. Eng. Sci. 54 (1999) 1787-1802] was applied to the thermodynamic representation of carbon dioxide absorption in aqueous monoethanolamine (MEA), methyldiethanolamine (MDEA) and varied strength mixtures of the two alkanolamines (MEA......) are included in the parameter estimation process. The previously unavailable standard state properties of the alkanolamine ions appearing in this work, i.e. MEA protonate, MEA carbamate and MDEA protonate are determined. The concentration of the species in both MEA and MDEA solutions containing CO2...
The dark sector from interacting canonical and non-canonical scalar fields
Energy Technology Data Exchange (ETDEWEB)
De Souza, Rudinei C; Kremer, Gilberto M, E-mail: kremer@Fisica.ufpr.b [Departamento de Fisica, Universidade Federal do Parana, Curitiba (Brazil)
2010-09-07
In this work general models with interactions between two canonical scalar fields and between one non-canonical (tachyon type) and one canonical scalar field are investigated. The potentials and couplings to the gravity are selected through the Noether symmetry approach. These general models are employed to describe interactions between dark energy and dark matter, with the fields being constrained by the astronomical data. The cosmological solutions of some cases are compared with the observed evolution of the late Universe.
Dark Sector from Interacting Canonical and Non-Canonical Scalar Fields
de Souza, Rudinei C
2010-01-01
In this work it is investigated general models with interactions between two canonical scalar fields and between one non-canonical (tachyon-type) and one canonical scalar field. The potentials and couplings to the gravity are selected through the Noether symmetry approach. These general models are employed to describe interactions between dark energy and dark matter, with the fields being constrained by the astronomical data. The cosmological solutions of some cases are compared with the observed evolution of the late Universe.
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 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.
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.
Universal canonical entropy for gravitating systems
Indian Academy of Sciences (India)
Ashok Chatterjee; Parthasarathi Majumdar
2004-10-01
The thermodynamics of general relativistic systems with boundary, obeying a Hamiltonian constraint in the bulk, is determined solely by the boundary quantum dynamics, and hence by the area spectrum. Assuming, for large area of the boundary, (a) an area spectrum as determined by non-perturbative canonical quantum general relativity (NCQGR), (b) an energy spectrum that bears a power law relation to the area spectrum, (c) an area law for the leading order microcanonical entropy, leading thermal fluctuation corrections to the canonical entropy are shown to be logarithmic in area with a universal coefficient. Since the microcanonical entropy also has universal logarithmic corrections to the area law (from quantum space-time fluctuations, as found earlier) the canonical entropy then has a universal form including logarithmic corrections to the area law. This form is shown to be independent of the index appearing in assumption (b). The index, however, is crucial in ascertaining the domain of validity of our approach based on thermal equilibrium.
Gas turbine cooling modeling - Thermodynamic analysis and cycle simulations
Energy Technology Data Exchange (ETDEWEB)
Jordal, Kristin
1999-02-01
Considering that blade and vane cooling are a vital point in the studies of modern gas turbines, there are many ways to include cooling in gas turbine models. Thermodynamic methods for doing this are reviewed in this report, and, based on some of these methods, a number of model requirements are set up and a Cooled Gas Turbine Model (CGTM) for design-point calculations of cooled gas turbines is established. Thereafter, it is shown that it is possible to simulate existing gas turbines with the CGTM. Knowledge of at least one temperature in the hot part of the turbine (TET, TRIT or possibly TIT) is found to be vital for a complete heat balance over the turbine. The losses, which are caused by the mixing of coolant and main flow, are in the CGTM considered through a polytropic efficiency reduction factor S. Through the study of S, it can be demonstrated that there is more to gain from coolant reduction in a small and/or old turbine with poor aerodynamics, than there is to gain in a large, modern turbine, where the losses due to interaction between coolant and main flow are, relatively speaking, small. It is demonstrated, at the design point (TET=1360 deg C, {pi}=20) for the simple-cycle gas turbine, that heat exchanging between coolant and fuel proves to have a large positive impact on cycle efficiency, with an increase of 0.9 percentage points if all of the coolant passes through the heat exchanger. The corresponding improvement for humidified coolant is 0.8 percentage points. A design-point study for the HAT cycle shows that if all of the coolant is extracted after the humidification tower, there is a decrease in coolant requirements of 7.16 percentage points, from 19.58% to 12.52% of the compressed air, and an increase in thermal efficiency of 0.46 percentage points, from 53.46% to 53.92%. Furthermore, it is demonstrated with a TET-parameter variation, that the cooling of a simple-cycle gas turbine with humid air can have a positive effect on thermal efficiency
STUDY ON THERMODYNAMIC MODEL OF A COMPRESSOR WITH ARTIFICIAL NEURAL NETWORKS
Institute of Scientific and Technical Information of China (English)
无
1999-01-01
A new compressor thermodynamic model is set up. Artificial neural networks(ANN) which have self-adjusting functions are adopted to calculate volumetric efficiency and electrical efficiency of a compressor. The new compressor model composed of the theoretical model and ANN reaches more precise results than traditional ones. Furthermore, the new compressor model is of better flexibility in a large scale.
Thermodynamic constraints on fluctuation phenomena
Maroney, O. J. E.
2009-12-01
The relationships among reversible Carnot cycles, the absence of perpetual motion machines, and the existence of a nondecreasing globally unique entropy function form the starting point of many textbook presentations of the foundations of thermodynamics. However, the thermal fluctuation phenomena associated with statistical mechanics has been argued to restrict the domain of validity of this basis of the second law of thermodynamics. Here we demonstrate that fluctuation phenomena can be incorporated into the traditional presentation, extending rather than restricting the domain of validity of the phenomenologically motivated second law. Consistency conditions lead to constraints upon the possible spectrum of thermal fluctuations. In a special case this uniquely selects the Gibbs canonical distribution and more generally incorporates the Tsallis distributions. No particular model of microscopic dynamics need be assumed.
Thermodynamic Modeling and Experimental Study of the Fe-Cr-Zr System
Energy Technology Data Exchange (ETDEWEB)
Yang, Ying [ORNL; Tan, Lizhen [ORNL; Bei, Hongbin [ORNL; Busby, Jeremy T [ORNL
2013-01-01
Wide applications of zircaloys, stainless steels and their interactions in nuclear reactors require the knowledge on phase stability and thermodynamic property of the Fe-Cr-Zr system. This knowledge is also important to develop new Zr-contained Fe-Cr ferritic steels. This work aims at developing thermodynamic models for describing phase stability and thermodynamic property of the Fe-Cr-Zr system using the Calphad approach coupled with experimental study. Thermodynamic descriptions of the Fe-Cr and Cr-Zr systems were either directly adopted or slightly modified from literature. The Fe-Zr system has been remodeled to accommodate recent ab-initio calculation of formation enthalpies of various Fe-Zr compounds. Reliable ternary experimental data and thermodynamic models were mainly available in the Zr-rich region. Therefore, selected ternary alloys located in the vicinity of the eutectic valley of (Fe,Cr,Zr) and (Fe,Cr)2Zr laves phase in the Fe-rich region have been experimentally investigated in this study. Microstructure has been examined by using scanning electron microscope, energy-dispersive Xray spectroscopy and X-ray diffraction. These experimental results, along with the literature data were then used to develop thermodynamic models for phases in the Fe-Cr-Zr system. Calculated phase equilibria and thermodynamic properties of the ternary system yield satisfactory agreements with available experimental data, which gives the confidence to use these models as building blocks for developing a Zr, Fe and Cr contained multicomponent thermodynamic database for broader applications in nuclear reactors.
Cluster expansion in the canonical ensemble
Pulvirenti, Elena
2011-01-01
We consider a system of particles confined in a box $\\La\\subset\\R^d$ interacting via a tempered and stable pair potential. We prove the validity of the cluster expansion for the canonical partition function in the high temperature - low density regime. The convergence is uniform in the volume and in the thermodynamic limit it reproduces Mayer's virial expansion providing an alternative and more direct derivation which avoids the deep combinatorial issues present in the original proof.
Energy Technology Data Exchange (ETDEWEB)
Xiao Yamping; Holappa, L. [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Metallurgy
1996-12-31
This article summaries the research work on thermodynamics of chromium slags and kinetic modelling of chromite reduction. The thermodynamic properties of FeCr slag systems were calculated with the regular solution model. The effects of CaO/MgO ratio, Al{sub 2}0{sub 3} amount as well as the slag basicity on the activities of chromium oxides and the oxidation state of chromium were examined. The calculated results were compared to the experimental data in the literature. In the kinetic modelling of the chromite reduction, the reduction possibilities and tendencies of the chromite constitutes with CO were analysed based on the thermodynamic calculation. Two reaction models, a structural grain model and a multi-layers reaction model, were constructed and applied to simulate the chromite pellet reduction and chromite lumpy ore reduction, respectively. The calculated reduction rates were compared with the experimental measurements and the reaction mechanisms were discussed. (orig.) SULA 2 Research Programme; 4 refs.
Directory of Open Access Journals (Sweden)
Giacoppo S
2016-10-01
Full Text Available Sabrina Giacoppo,1 Thangavelu Soundara Rajan,1 Gina Rosalinda De Nicola,2 Renato Iori,2 Placido Bramanti,1 Emanuela Mazzon1 1IRCCS Centre Neurolesi “Bonino-Pulejo”, Messina, Italy; 2Council for Agricultural Research and Economics, Research Centre for Industrial Crops (CREA-CIN, Bologna, Italy Abstract: Aberrant canonical Wnt–β-catenin signaling has been reported in multiple sclerosis (MS, although the results are controversial. The present study aimed to examine the role of the Wnt–β-catenin pathway in experimental MS and also to test moringin (4-[α-L-rhamnopyranosyloxy]-benzyl isothiocyanate, resulting from exogenous myrosinase hydrolysis of the natural phytochemical glucomoringin 4(α-L-rhamnosyloxy-benzyl glucosinolate as a modulator of neuroinflammation via the β-catenin–PPARγ axis. Experimental autoimmune encephalomyelitis (EAE, the most common model of MS, was induced in C57BL/6 mice by immunization with MOG35–55. Released moringin (10 mg/kg glucomoringin +5 µL myrosinase/mouse was administered daily for 1 week before EAE induction and continued until mice were killed on day 28 after EAE induction. Our results clearly showed that the Wnt–β-catenin pathway was downregulated in the EAE model, whereas moringin pretreatment was able to avert this. Moringin pretreatment normalizes the aberrant Wnt–β-catenin pathway, resulting in GSK3β inhibition and β-catenin upregulation, which regulates T-cell activation (CD4 and FoxP3, suppresses the main inflammatory mediators (IL-1β, IL-6, and COX2, through activation of PPARγ. In addition, moringin attenuates apoptosis by reducing the expression of the Fas ligand and cleaved caspase 9, and in parallel increases antioxidant Nrf2 expression in EAE mice. Taken together, our results provide an interesting discovery in identifying moringin as a modulator of the Wnt–β-catenin signaling cascade and as a new potential therapeutic target for MS treatment. Keywords: Wnt
Thermodynamic Modeling as a Strategy for Casting High Alloy Steels
Institute of Scientific and Technical Information of China (English)
Peri Reddy V; S Raman Sankaranarayanan
2009-01-01
Strategies based on thermodynamic calculations can be used to overcome the problems associated with oxides encountered in steel plant operations, which can lead to certain difficulties in the process such as clogging of submerged entry nozzle during continuous casting. Approaches to producing high alloy steels by continuous casting have been taken. One of the strategies to avoid the oxidation of chromium is to add a small amount of other elements (subject to other constraints), which do not cause subsequent problems. The problem has been studied using the Thermo-CalcR software, with related databases; and the results obtained for different process conditions or generic com-positions have been presented.
Theoretical models for fluid thermodynamics based on the quasi-Gaussian entropy theory
Amadei, Andrea
1998-01-01
Summary The theoretical modeling of fluid thermodynamics is one of the most challenging fields in physical chemistry. In fact the fluid behavior, except at very low density conditions, is still extremely difficult to be modeled from a statistical mechanical point of view, as for any realistic model
The thermodynamics of portfolios
Edward W. Piotrowski; Jan Sladkowski
2000-01-01
We propose a new method of valuation of portfolios and their respective investing strategies. To this end we define a canonical ensemble of portfolios that allows to use the formalism of thermodynamics. (final version published in Acta Phys.Pol.B,32(2001)597-604)
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
Recent Advances in Study on Thermodynamic Models for Real Systems Including Electrolytes
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
A comprehensive review of recent advances in study on thermodynamic models for real electrolyte solutions is presented. The differences between primitive and non-primitive electrolyte models are demonstrated. Some new thermodynamic models for electrolyte solutions based on the mean spherical approximation and perturbation theory are introduced. An extended scaled-particle theory and modified CleggPitz er equation are presented for physical and chemical absorption processes with mixed solvents, respectively. A pseudo one-component two-Yukawa equation of state is used for the aqueous two-phase extraction process in charged colloidal systems.
Size-dependent melting of nanoparticles: Hundred years of thermodynamic model
Indian Academy of Sciences (India)
K K Nanda
2009-04-01
Thermodynamic model first published in 1909, is being used extensively to understand the size-dependent melting of nanoparticles. Pawlow deduced an expression for the size-dependent melting temperature of small particles based on the thermodynamic model which was then modified and applied to different nanostructures such as nanowires, prism-shaped nanoparticles, etc. The model has also been modified to understand the melting of supported nanoparticles and superheating of embedded nanoparticles. In this article, we have reviewed the melting behaviour of nanostructures reported in the literature since 1909.
Classifying Linear Canonical Relations
Lorand, Jonathan
2015-01-01
In this Master's thesis, we consider the problem of classifying, up to conjugation by linear symplectomorphisms, linear canonical relations (lagrangian correspondences) from a finite-dimensional symplectic vector space to itself. We give an elementary introduction to the theory of linear canonical relations and present partial results toward the classification problem. This exposition should be accessible to undergraduate students with a basic familiarity with linear algebra.
Thermodynamic modeling 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
Directory of Open Access Journals (Sweden)
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.
Thermodynamic analysis of regulation in metabolic networks using constraint-based modeling
Directory of Open Access Journals (Sweden)
Mahadevan Radhakrishnan
2010-05-01
Full Text Available Abstract Background Geobacter sulfurreducens is a member of the Geobacter species, which are capable of oxidation of organic waste coupled to the reduction of heavy metals and electrode with applications in bioremediation and bioenergy generation. While the metabolism of this organism has been studied through the development of a stoichiometry based genome-scale metabolic model, the associated regulatory network has not yet been well studied. In this manuscript, we report on the implementation of a thermodynamics based metabolic flux model for Geobacter sulfurreducens. We use this updated model to identify reactions that are subject to regulatory control in the metabolic network of G. sulfurreducens using thermodynamic variability analysis. Findings As a first step, we have validated the regulatory sites and bottleneck reactions predicted by the thermodynamic flux analysis in E. coli by evaluating the expression ranges of the corresponding genes. We then identified ten reactions in the metabolic network of G. sulfurreducens that are predicted to be candidates for regulation. We then compared the free energy ranges for these reactions with the corresponding gene expression fold changes under conditions of different environmental and genetic perturbations and show that the model predictions of regulation are consistent with data. In addition, we also identify reactions that operate close to equilibrium and show that the experimentally determined exchange coefficient (a measure of reversibility is significant for these reactions. Conclusions Application of the thermodynamic constraints resulted in identification of potential bottleneck reactions not only from the central metabolism but also from the nucleotide and amino acid subsystems, thereby showing the highly coupled nature of the thermodynamic constraints. In addition, thermodynamic variability analysis serves as a valuable tool in estimating the ranges of ΔrG' of every reaction in the model
Thermodynamic Modelling of Dolomite Behavior in Aqueous Media
Directory of Open Access Journals (Sweden)
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.
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.
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.
Directory of Open Access Journals (Sweden)
Chellaboina Vijaysekhar
2005-01-01
Full Text Available We develop thermodynamic models for discrete-time large-scale dynamical systems. Specifically, using compartmental dynamical system theory, we develop energy flow models possessing energy conservation, energy equipartition, temperature equipartition, and entropy nonconservation principles for discrete-time, large-scale dynamical systems. Furthermore, we introduce a new and dual notion to entropy; namely, ectropy, as a measure of the tendency of a dynamical system to do useful work and grow more organized, and show that conservation of energy in an isolated thermodynamic system necessarily leads to nonconservation of ectropy and entropy. In addition, using the system ectropy as a Lyapunov function candidate, we show that our discrete-time, large-scale thermodynamic energy flow model has convergent trajectories to Lyapunov stable equilibria determined by the system initial subsystem energies.
The Second Law of Thermodynamics in a Quantum Heat Engine Model
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
The second law of thermodynamics has been proven by many facts in classical world. Is there any new property of it in quantum world? In this paper, we calculate the change of entropy in T.D. Kieu's model for quantum heat engine (QHE) and prove the broad validity of the second law of thermodynamics. It is shown that the entropy of the quantum heat engine neither decreases in a whole cycle, nor decreases in either stage of the cycle. The second law of thermodynamics still holds in this QHE model. Moreover, although the modified quantum heat engine is capable of extracting more work, its efficiency does not improve at all. It is neither beyond the efficiency of T.D. Kieu's initial model, nor greater than the reversible Carnot efficiency.
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
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
Thermodynamic modeling of the Eu–Te and Te–Yb systems
Energy Technology Data Exchange (ETDEWEB)
Ghamri, H., E-mail: ghamri.houda@hotmail.fr; Djaballah, Y.; Belgacem-Bouzida, A.
2015-09-15
Highlights: • The Eu–Te and Te–Yb binary systems were not previously thermodynamically assessed. • The Eu–Te and Te–Yb systems were assessed by using the CALPHAD technique. • A coherent set of thermodynamic parameters was obtained for both systems. • An agreement between the calculated results and experimental data was obtained for both systems. - Abstract: In this work, thermodynamic assessments of the Eu–Te and Te–Yb binary systems were carried out by using the CALculation of PHase Diagrams (CALPHAD) method based on the available experimental data including thermodynamic properties and phase equilibria. Reasonable models were constructed for all the phases of the two systems. The liquid phases were described by the substitutional solution model with the Redlich–Kister polynomial. The three intermetallic compounds, Eu{sub 4}Te{sub 7}, Eu{sub 3}Te{sub 7} and TeYb in the two systems, were treated as stoichiometric phases, while the non-stoichiometric phase (EuTe), which has an homogeneity range, was treated by a two-sublattice model following the schema: (Eu,Te){sub 0.5}(Te){sub 0.5}. A consistent set of thermodynamic parameters leading to reasonable agreement between the calculated results and experimental data was obtained.
Directory of Open Access Journals (Sweden)
Mohamad Javad Kamali
2015-01-01
Full Text Available Thermodynamic modeling of surface tension of different electrolyte systems in presence of gas phase is studied. Using the solid-liquid equilibrium, Langmuir gas-solid adsorption, and ENRTL activity coefficient model, the surface tension of electrolyte solutions is calculated. The new model has two adjustable parameters which could be determined by fitting the experimental surface tension of binary aqueous electrolyte solution in single temperature. Then the values of surface tension for other temperatures in binary and ternary system of aqueous electrolyte solution are predicted. The average absolute deviations for calculation of surface tension of binary and mixed electrolyte systems by new model are 1.98 and 1.70%, respectively.
Canonical approach to finite density QCD with multiple precision computation
Fukuda, Ryutaro; Oka, Shotaro
2015-01-01
We calculate the baryon chemical potential ($\\mu_B$) dependence of thermodynamic observables, i.e., pressure, baryon number density and susceptibility by lattice QCD using the canonical approach. We compare the results with those by the multi parameter reweighting (MPR) method; Both methods give very consistent values in the regions where errors of the MPR are under control. The canonical method gives reliable results over $\\mu_ B/T=3$,with $T$ being temperature. Multiple precision operations play an important roll in the evaluation of canonical partition functions.
Institute of Scientific and Technical Information of China (English)
陈建彬; 吕小强
2011-01-01
Aiming at the fact that the energy and mass exchange phenomena exist between barrel and gas-operated device of the automatic weapon, for describing its interior ballistics and dynamic characteristics of the gas-operated device accurately, a new variable-mass thermodynamics model is built. It is used to calculate the automatic mechanism velocity of a certain automatic weapon, the calculation results coincide with the experimental results better, and thus the model is validated. The influences of structure parameters on gas-operated device＇ s dynamic characteristics are discussed. It shows that the model is valuable for design and accurate performance prediction of gas-operated automatic weapon.
[Canon Busting and Cultural Literacy.
National Forum: Phi Kappa Phi Journal, 1989
1989-01-01
Articles on literary canon include: "Educational Anomie" (Stephen W. White); "Why Western Civilization?" (William J. Bennett); "Peace Plan for Canon Wars" (Gerald Graff, William E. Cain); "Canons, Cultural Literacy, and Core Curriculum" (Lynne V. Cheney); "Canon Busting: Basic Issues" (Stanley Fish); "A Truce in Curricular Wars" (Chester E. Finn,…
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
Directory of Open Access Journals (Sweden)
Hao D.
2012-01-01
Full Text Available The Na-X (X = Si, Ag, Cu, Cr systems have been critically reviewed and modeled by means of the CALPHAD approach. The two compounds, NaSi and Ag2Na, are treated as stoichiometric ones. By means of first-principles calculations, the enthalpies of formation at 0 K for the LT-NaSi (low temperature form of NaSi and Ag2Na have been computed to be -5210 and -29821.8 Jmol-1, respectively, with the desire to assist thermodynamic modeling. One set of self-consistent thermodynamic parameters is obtained for each of these binary systems. Comparisons between calculated and measured phase diagrams show that most of the experimental information can be satisfactorily accounted for by the present thermodynamic descriptions.
Thermodynamic modeling and kinetics simulation of precipitate phases in AISI 316 stainless steels
Energy Technology Data Exchange (ETDEWEB)
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.
HIGH TEMPERATURE HIGH PRESSURE THERMODYNAMIC MEASUREMENTS FOR COAL MODEL COMPOUNDS
Energy Technology Data Exchange (ETDEWEB)
Vinayak N. Kabadi
2000-05-01
The flow VLE apparatus designed and built for a previous project was upgraded and recalibrated for data measurements for this project. The modifications include better and more accurate sampling technique, addition of a digital recorder to monitor temperature and pressure inside the VLE cell, and a new technique for remote sensing of the liquid level in the cell. VLE data measurements for three binary systems, tetralin-quinoline, benzene--ethylbenzene and ethylbenzene--quinoline, have been completed. The temperature ranges of data measurements were 325 C to 370 C for the first system, 180 C to 300 C for the second system, and 225 C to 380 C for the third system. The smoothed data were found to be fairly well behaved when subjected to thermodynamic consistency tests. SETARAM C-80 calorimeter was used for incremental enthalpy and heat capacity measurements for benzene--ethylbenzene binary liquid mixtures. Data were measured from 30 C to 285 C for liquid mixtures covering the entire composition range. An apparatus has been designed for simultaneous measurement of excess volume and incremental enthalpy of liquid mixtures at temperatures from 30 C to 300 C. The apparatus has been tested and is ready for data measurements. A flow apparatus for measurement of heat of mixing of liquid mixtures at high temperatures has also been designed, and is currently being tested and calibrated.
Wang, W B; Cao, Z M; Hu, R F
2013-01-01
A model based on a thermodynamic approach is proposed for predicting the dynamics of communicable epidemics in a city, when the epidemic is governed by controlling efforts of multiple scales so that an entropy is associated with the system. All the epidemic details are factored into a single parameter that is determined by maximizing the rate of entropy production. Despite the simplicity of the final model, it predicts the number of hospitalized cases with a reasonable accuracy, using the data of SARS of the year 2003, once the inflexion point characterizing the effect of multiple controlling efforts is known. This model is supposed to be of potential usefulness since epidemics such as avian influenza like H7H9 in China this year have the risk to become communicable among human beings.
Covariant canonical quantization
Energy Technology Data Exchange (ETDEWEB)
Hippel, G.M. von [University of Regina, Department of Physics, Regina, Saskatchewan (Canada); Wohlfarth, M.N.R. [Universitaet Hamburg, Institut fuer Theoretische Physik, Hamburg (Germany)
2006-09-15
We present a manifestly covariant quantization procedure based on the de Donder-Weyl Hamiltonian formulation of classical field theory. This procedure agrees with conventional canonical quantization only if the parameter space is d=1 dimensional time. In d>1 quantization requires a fundamental length scale, and any bosonic field generates a spinorial wave function, leading to the purely quantum-theoretical emergence of spinors as a byproduct. We provide a probabilistic interpretation of the wave functions for the fields, and we apply the formalism to a number of simple examples. These show that covariant canonical quantization produces both the Klein-Gordon and the Dirac equation, while also predicting the existence of discrete towers of identically charged fermions with different masses. Covariant canonical quantization can thus be understood as a ''first'' or pre-quantization within the framework of conventional QFT. (orig.)
Covariant canonical quantization
Von Hippel, G M; Hippel, Georg M. von; Wohlfarth, Mattias N.R.
2006-01-01
We present a manifestly covariant quantization procedure based on the de Donder-Weyl Hamiltonian formulation of classical field theory. Covariant canonical quantization agrees with conventional canonical quantization only if the parameter space is d=1 dimensional time. In d>1 quantization requires a fundamental length scale, and any bosonic field generates a spinorial wave function, leading to the purely quantum-theoretical emergence of spinors as a byproduct. We provide a probabilistic interpretation of the wave functions for the fields, and apply the formalism to a number of simple examples. These show that covariant canonical quantization produces both the Klein-Gordon and the Dirac equation, while also predicting the existence of discrete towers of identically charged fermions with different masses.
Thermodynamic Modeling of 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.
Thermodynamic Model for the Ammonia-Water System
DEFF Research Database (Denmark)
Thomsen, Kaj; Rasmussen, Peter
2000-01-01
The ammonia-water system is described by the Extended UNIQUAC model, which is an electrolyte model, formed by combining the original UNIQUAC model, the Debye-Hückel law and the Soave-Redlich-Kwong equation of state. The model is limited to temperatures below the critical temperature of ammonia...
Study on swelling model and thermodynamic structure of native konjac glucomannan
Institute of Scientific and Technical Information of China (English)
Long LI; Hui RUAN; Liu-liu MA; Wei WANG; Ping ZHOU; Guo-qing HE
2009-01-01
We investigated the higher structure of konjac glucomannan (KGM) in the amorphous state and solution using a laser particle size analyzer and a water activity meter. The results show that the thermodynamic structures of native KGM were pri-marily composed of the lamella structure units, which involve both granular crystalline and amorphous regions, and that the connection zones of such units contained both loose and tight aggregation regions. The value of surface tension (σ) of native KGM,resting with the density of its hydroxyl groups' self-association, Was an important parameter to analyze the higher structures of native KGM in the thermodynamic swelling model of native KGM.
A Thermodynamic Model for Square-well Chain Fluid: Theory and Monte Carlo Simulation
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
A thermodynamic model for the freely jointed square-well chain fluids was developed based on the thermodynamic perturbation theory of Barker-Henderson, Zhang and Wertheim. In this derivation Zhang's expressions for square-well monomers improved from Barker-Henderson compressibility approximation were adopted as the reference fluid, and Wertheim＇s polymerization method was used to obtain the free energy term due to the bond connectivity. An analytic expression for the Helmholtz free energy of the square-well chain fluids was obtained. The expression without adjustable parameters leads to the thermodynamic consistent predictions of the compressibility factors, residual internal energy and constant-volume heat capacity for dimer,4-mer, 8-mer and 16-mer square-well fluids. The results are in good agreement with the Monte Carlo simulation. To obtain the MC data of residual internal energy and the constant-volume heat capacity needed, NVT MC simulations were performed for these square-well chain fluids.
Thermodynamic and 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
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
DEFF Research Database (Denmark)
Herslund, Peter Jørgensen
A novel gas separation technique based on gas hydrate formation (solid precipitation) is investigated by means of thermodynamic modeling and experimental investigations. This process has previously been proposed for application in post-combustion carbon dioxide capture from power station flue gas...
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
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.
Modern Canonical Quantum General Relativity
Thiemann, Thomas
2008-11-01
Preface; Notation and conventions; Introduction; Part I. Classical Foundations, Interpretation and the Canonical Quantisation Programme: 1. Classical Hamiltonian formulation of general relativity; 2. The problem of time, locality and the interpretation of quantum mechanics; 3. The programme of canonical quantisation; 4. The new canonical variables of Ashtekar for general relativity; Part II. Foundations of Modern Canonical Quantum General Relativity: 5. Introduction; 6. Step I: the holonomy-flux algebra [P]; 7. Step II: quantum-algebra; 8. Step III: representation theory of [A]; 9. Step IV: 1. Implementation and solution of the kinematical constraints; 10. Step V: 2. Implementation and solution of the Hamiltonian constraint; 11. Step VI: semiclassical analysis; Part III. Physical Applications: 12. Extension to standard matter; 13. Kinematical geometrical operators; 14. Spin foam models; 15. Quantum black hole physics; 16. Applications to particle physics and quantum cosmology; 17. Loop quantum gravity phenomenology; Part IV. Mathematical Tools and their Connection to Physics: 18. Tools from general topology; 19. Differential, Riemannian, symplectic and complex geometry; 20. Semianalytical category; 21. Elements of fibre bundle theory; 22. Holonomies on non-trivial fibre bundles; 23. Geometric quantisation; 24. The Dirac algorithm for field theories with constraints; 25. Tools from measure theory; 26. Elementary introduction to Gel'fand theory for Abelean C* algebras; 27. Bohr compactification of the real line; 28. Operatir -algebras and spectral theorem; 29. Refined algebraic quantisation (RAQ) and direct integral decomposition (DID); 30. Basics of harmonic analysis on compact Lie groups; 31. Spin network functions for SU(2); 32. + Functional analytical description of classical connection dynamics; Bibliography; Index.
Thermodynamic Model for Updraft Gasifier with External Recirculation of Pyrolysis Gas
Directory of Open Access Journals (Sweden)
Fajri Vidian
2016-01-01
Full Text Available Most of the thermodynamic modeling of gasification for updraft gasifier uses one process of decomposition (decomposition of fuel. In the present study, a thermodynamic model which uses two processes of decomposition (decomposition of fuel and char is used. The model is implemented in modification of updraft gasifier with external recirculation of pyrolysis gas to the combustion zone and the gas flowing out from the side stream (reduction zone in the updraft gasifier. The goal of the model obtains the influences of amount of recirculation pyrolysis gas fraction to combustion zone on combustible gas and tar. The significant results of modification updraft are that the increases amount of recirculation of pyrolysis gas will increase the composition of H2 and reduce the composition of tar; then the composition of CO and CH4 is dependent on equivalence ratio. The results of the model for combustible gas composition are compared with previous study.
Revisiting Canonical Quantization
Klauder, John R
2012-01-01
Conventional canonical quantization procedures directly link various c-number and q-number quantities. Here, we advocate a different association of classical and quantum quantities that renders classical theory a natural subset of quantum theory with \\hbar>0. While keeping the good results of conventional procedures, some examples are noted where the new procedures offer better results than conventional ones.
Hopfion canonical quantization
Acus, A; Norvaisas, E; Shnir, Ya
2012-01-01
We study the effect of the canonical quantization of the rotational mode of the charge Q=1 and Q=2 spinning Hopfions. The axially-symmetric solutions are constructed numerically, it is shown the quantum corrections to the mass of the configurations are relatively large.
Hopfion canonical quantization
Energy Technology Data Exchange (ETDEWEB)
Acus, A. [Vilnius University, Institute of Theoretical Physics and Astronomy, Gostauto 12, Vilnius 01108 (Lithuania); Halavanau, A. [Department of Theoretical Physics and Astrophysics, BSU, Minsk (Belarus); Norvaisas, E. [Vilnius University, Institute of Theoretical Physics and Astronomy, Gostauto 12, Vilnius 01108 (Lithuania); Shnir, Ya., E-mail: shnir@maths.tcd.ie [Department of Theoretical Physics and Astrophysics, BSU, Minsk (Belarus); Institute of Physics, Carl von Ossietzky University Oldenburg (Germany)
2012-05-03
We study the effect of the canonical quantization of the rotational mode of the charge Q=1 and Q=2 spinning Hopfions. The axially-symmetric solutions are constructed numerically, it is shown the quantum corrections to the mass of the configurations are relatively large.
Concepts, Challenges and Successes in Modeling Thermodynamics of Metabolism
Directory of Open Access Journals (Sweden)
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
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.
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.
DEFF Research Database (Denmark)
Puig Arnavat, Maria; Bruno, Juan Carlos; Coronas, Alberto
2012-01-01
This paper presents a mathematical model for biomass gasification processes developed in the equation solver program Engineering Equation Solver (EES) with an implemented user-friendly interface. It is based on thermodynamic equilibrium calculations and includes some modifications to be adapted......, and oxygen enrichment] on producer gas. The model predicts the behavior of different kinds of biomass and becomes a useful tool to simulate the biomass gasification process by allowing its integration in complete energy supply systems, such as co-generation plants....
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
Thermodynamic modeling of Cu–Ni–Y system coupled with key experiments
Energy Technology Data Exchange (ETDEWEB)
Mezbahul-Islam, Mohammad [Department of Mechanical Engineering, Concordia University, 1455 de Maisonneuve Blvd West, Montreal, Quebec, Montreal H3G 1M8 (Canada); Medraj, Mamoun, E-mail: mmedraj@encs.concordia.ca [Department of Mechanical Engineering, Concordia University, 1455 de Maisonneuve Blvd West, Montreal, Quebec, Montreal H3G 1M8 (Canada); Department of Mechanical and Materials Engineering, Masdar Institute of Science and Technology, Masdar City, Abu Dhabi (United Arab Emirates)
2015-03-01
A complete thermodynamic description of the Cu–Ni–Y ternary system has been obtained using the CALPHAD (CALculation of PHAse Diagram) approach. Ternary solubility of the third element in the binary compounds in the Cu–Ni–Y system is described using sublattice model within the compound energy formalism (CEF) to take into account the recently reported experimental solubility ranges. The modified quasi-chemical model (MQM) has been used to describe the liquid phase in order to account for the presence of short range ordering properly. To study the melting behavior of the Cu–Ni–Y alloys and to verify the consistency of the thermodynamic model with experimental results, 10 key samples were prepared and the phase transformation temperatures were measured using differential scanning calorimeter (DSC). The microstructural characterization and crystallographic analysis of the alloys were carried out using scanning electron microscopy (SEM) coupled with WDS analysis and X-ray diffraction (XRD). Several vertical sections, liquidus projection and isothermal section at 973 K have been calculated and found to be in good agreement with the current experimental data as well as with the literature. - Highlights: • Thermodynamic modeling of the Cu–Ni–Y system has been performed. • Ternary solubilities of the binary compounds have been reproduced. • Modified quasi-chemical model is used to model the liquid phase. • DSC experiments are performed on selected key alloys. • The calculations are consistent with the experimental results.
Statistical Mechanics and Thermodynamics of Viral Evolution
Jones, Barbara; Kaufman, James
Using methods drawn from physics we study the life cycle of viruses. We analyze a model of viral infection and evolution using the ``grand canonical ensemble'' and formalisms from statistical mechanics and thermodynamics. Using this approach we determine possible genetic states of a model virus and host as a function of two independent pressures-immune response and system temperature. We show the system has a real thermodynamic temperature, and discover a new phase transition between a positive temperature regime of normal replication and a negative temperature ``disordered'' phase of the virus. We distinguish this from previous observations of a phase transition that arises as a function of mutation rate. From an evolutionary biology point of view, at steady state the viruses naturally evolve to distinct quasispecies. The approach used here could be refined to apply to real biological systems, perhaps providing insight into immune escape, the emergence of novel pathogens and other results of viral evolution.
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 Models from Fluctuation Solution Theory Analysis of Molecular Simulations
DEFF Research Database (Denmark)
Christensen, Steen; Peters, Günther H.j.; Hansen, Flemming Yssing
2007-01-01
Fluctuation solution theory (FST) is employed to analyze results of molecular dynamics (MD) simulations of liquid mixtures. The objective is to generate parameters for macroscopic GE-models, here the modified Margules model. We present a strategy for choosing the number of parameters included......, 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...
Higher Derivatives and Canonical Formalism
HAMAMOTO, Shinji
1995-01-01
A canonical formalism for higher-derivative theories is presented on the basis of Dirac's method for constrained systems. It is shown that this formalism shares a path integral expression with Ostrogradski's canonical formalism.
Realizations of the Canonical Representation
Indian Academy of Sciences (India)
M K Vemuri
2008-02-01
A characterisation of the maximal abelian subalgebras of the bounded operators on Hilbert space that are normalised by the canonical representation of the Heisenberg group is given. This is used to classify the perfect realizations of the canonical representation.
Ignition models and simulation of solid propellant of thermodynamic undersea vehicle
Institute of Scientific and Technical Information of China (English)
ZHANG Jin-jun; QIAN Zhi-bo; YANG Jie; YAN Ping
2007-01-01
The starting characteristics of thermodynamic undersea vehicle systems are determined by the geometry, size and combustion area of solid propellants, which directly effect liquid propellant pipeline design. It is necessary to establish accurate burning models for solid propellants. Based on combustion models using powder tings and two different solid ignition grains, namely star-shaped ignition grains and stuffed ignition grains, a mathematic model of the ignition process of the propulsion system was built.With the help of Matlah, a series of calculations were made to determine the effects of different grains on ignition characteristics. The results show that stuffed ignition grain is best suited to be the ignition grain of a thermodynamic undersea vehicle system.
Thermodynamics and phase structure of the Polyakov-Quark-Meson model
Energy Technology Data Exchange (ETDEWEB)
Braun, Jens [Institut fuer Kernphysik (Theoriezentrum), Technische Universitaet Darmstadt (Germany); ExtreMe Matter Institute EMMI, GSI (Germany); Fraga, Eduardo S. [Instituto de Fisica, Universidade Federal do Rio de Janeiro (Brazil); Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt (Germany); Haas, Lisa M.; Pawlowski, Jan M. [Institut fuer Theoretische Physik, Universitaet Heidelberg (Germany); ExtreMe Matter Institute EMMI, GSI (Germany); Herbst, Tina K.; Stiele, Rainer [Institut fuer Theoretische Physik, Universitaet Heidelberg (Germany); Mintz, Bruno W.; Ramos, Rudnei O. [Departamento de Fisica Teorica, Universidade do Estado do Rio de Janeiro (Brazil); Mitter, Mario [Institut fuer Theoretische Physik, Universitaet Heidelberg (Germany); Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt (Germany); Schaefer, Bernd-Jochen [Institut fuer Theoretische Physik, Justus-Liebig-Universitaet Giessen (Germany); Institut fuer Physik, Karl-Franzens-Universitaet Graz (Austria); Schaffner-Bielich, Juergen [Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt (Germany)
2014-07-01
Polyakov-loop extended chiral effective models are important tools to describe the phase structure and thermodynamics of strongly interacting matter. We show that taking into account the backreaction of quarks onto the gauge sector is crucial in such models to achieve results for the order parameters and thermodynamics that are in line with lattice calculations. Achieving a good description of lattice data at zero density, we test the reliability of those models in systems containing other control parameters besides the temperature by confronting its results with lattice data at nonzero isospin. Furthermore, we investigate the phase structure of the three-dimensional T-μ{sub isospin}-μ{sub quark} phase diagram and calculate the surface tension of the first order phase transition at small temperatures and large quark densities.
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.
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.
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.
Energy Technology Data Exchange (ETDEWEB)
Krupka, Kenneth M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Cantrell, Kirk J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); McGrail, B. Peter [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2010-09-01
Permanent storage of anthropogenic CO2 in deep geologic formations is being considered as a means to reduce the concentration of atmospheric CO2 and thus its contribution to global climate change. To ensure safe and effective geologic sequestration, numerous studies have been completed of the extent to which the CO2 migrates within geologic formations and what physical and geochemical changes occur in these formations when CO2 is injected. Sophisticated, computerized reservoir simulations are used as part of field site and laboratory CO2 sequestration studies. These simulations use coupled multiphase flow-reactive chemical transport models and/or standalone (i.e., no coupled fluid transport) geochemical models to calculate gas solubility, aqueous complexation, reduction/oxidation (redox), and/or mineral solubility reactions related to CO2 injection and sequestration. Thermodynamic data are critical inputs to modeling geochemical processes. The adequacy of thermodynamic data for carbonate compounds has been identified as an important data requirement for the successful application of these geochemical reaction models to CO2 sequestration. A review of thermodynamic data for CO2 gas and carbonate aqueous species and minerals present in published data compilations and databases used in geochemical reaction models was therefore completed. Published studies that describe mineralogical analyses from CO2 sequestration field and natural analogue sites and laboratory studies were also reviewed to identify specific carbonate minerals that are important to CO2 sequestration reactions and therefore require thermodynamic data. The results of the literature review indicated that an extensive thermodynamic database exists for CO2 and CH4 gases, carbonate aqueous species, and carbonate minerals. Values of ΔfG298° and/or log Kr,298° are available for essentially all of these compounds. However, log Kr,T° or heat capacity values at temperatures above 298 K exist for less than
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
Directory of Open Access Journals (Sweden)
J.A.P. Coutinho
2001-12-01
Full Text Available Some years ago the authors proposed a model for the non-ideality of the solid phase, based on the Predictive Local Composition concept. This was first applied to the Wilson equation and latter extended to NRTL and UNIQUAC models. Predictive UNIQUAC proved to be extraordinarily successful in predicting the behaviour of both model and real hydrocarbon fluids at low temperatures. This work illustrates the ability of Predictive UNIQUAC in the description of the low temperature behaviour of petroleum fluids. It will be shown that using Predictive UNIQUAC in the description of the solid phase non-ideality a complete prediction of the low temperature behaviour of synthetic paraffin solutions, fuels and crude oils is achieved. The composition of both liquid and solid phases, the amount of crystals formed and the cloud points are predicted within the accuracy of the experimental data. The extension of Predictive UNIQUAC to high pressures, by coupling it with an EOS/G E model based on the SRK EOS used with the LCVM mixing rule, is proposed and predictions of phase envelopes for live oils are compared with experimental data.
A thermodynamic model to predict wax formation in petroleum fluids
Energy Technology Data Exchange (ETDEWEB)
Coutinho, J.A.P. [Universidade de Aveiro (Portugal). Dept. de Quimica. Centro de Investigacao em Quimica]. E-mail: jcoutinho@dq.ua.pt; Pauly, J.; Daridon, J.L. [Universite de Pau et des Pays de l' Adour, Pau (France). Lab. des Fluides Complexes
2001-12-01
Some years ago the authors proposed a model for the non-ideality of the solid phase, based on the Predictive Local Composition concept. This was first applied to the Wilson equation and latter extended to NRTL and UNIQUAC models. Predictive UNIQUAC proved to be extraordinarily successful in predicting the behaviour of both model and real hydrocarbon fluids at low temperatures. This work illustrates the ability of Predictive UNIQUAC in the description of the low temperature behaviour of petroleum fluids. It will be shown that using Predictive UNIQUAC in the description of the solid phase non-ideality a complete prediction of the low temperature behaviour of synthetic paraffin solutions, fuels and crude oils is achieved. The composition of both liquid and solid phases, the amount of crystals formed and the cloud points are predicted within the accuracy of the experimental data. The extension of Predictive UNIQUAC to high pressures, by coupling it with an EOS/G{sup E} model based on the SRK EOS used with the LCVM mixing rule, is proposed and predictions of phase envelopes for live oils are compared with experimental data. (author)
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.
Canonical quantization of macroscopic electromagnetism
Energy Technology Data Exchange (ETDEWEB)
Philbin, T G, E-mail: tgp3@st-andrews.ac.u [School of Physics and Astronomy, University of St Andrews, North Haugh, St Andrews, Fife KY16 9SS (United Kingdom)
2010-12-15
Application of the standard canonical quantization rules of quantum field theory to macroscopic electromagnetism has encountered obstacles due to material dispersion and absorption. This has led to a phenomenological approach to macroscopic quantum electrodynamics where no canonical formulation is attempted. In this paper macroscopic electromagnetism is canonically quantized. The results apply to any linear, inhomogeneous, magnetodielectric medium with dielectric functions that obey the Kramers-Kronig relations. The prescriptions of the phenomenological approach are derived from the canonical theory.
Canonical quantization of macroscopic electromagnetism
Philbin, T G
2010-01-01
Application of the standard canonical quantization rules of quantum field theory to macroscopic electromagnetism has encountered obstacles due to material dispersion and absorption. This has led to a phenomenological approach to macroscopic quantum electrodynamics where no canonical formulation is attempted. In this paper macroscopic electromagnetism is canonically quantized. The results apply to any linear, inhomogeneous, magnetoelectric medium with dielectric functions that obey the Kramers-Kronig relations. The prescriptions of the phenomenological approach are derived from the canonical theory.
Model for the Prediction of the Hydriding Thermodynamics of Pd-Rh-Co Ternary Alloys
Energy Technology Data Exchange (ETDEWEB)
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.
2015-01-01
The traditional vision of Middleton as a playwright depicted him as an author of city comedies and tragicomedies, who in his very last years suddenly approached the tragic genre. Among his last four plays, three composed in succession are tragedies: Hengist, 1620, Women Beware Women, 1621 and The Changeling, 1622; the last two are recognized as masterpieces. In the last forty years, Middleton’s canon has changed with new attributions. This paper analyses the new pattern emerging in Middleton’...
Canonical Transformations of Kepler Trajectories
Mostowski, Jan
2010-01-01
In this paper, canonical transformations generated by constants of motion in the case of the Kepler problem are discussed. It is shown that canonical transformations generated by angular momentum are rotations of the trajectory. Particular attention is paid to canonical transformations generated by the Runge-Lenz vector. It is shown that these…
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
DEFF Research Database (Denmark)
O’Connell, John P.; Abildskov, Jens
2013-01-01
Fluctuation Solution Theory provides relationships between integrals of the molecular pair total and direct correlation functions and the pressure derivative of solution density, partial molar volumes, and composition derivatives of activity coefficients. For dense fluids, the integrals follow...... 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...
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
Study of Thermodynamic Properties of Nonstoichiometric Phase with Compound Energy Model
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
Using compound energy model (CEM), the thermodynamic properties of and were evaluated.The evaluation was based on the optimization of ZrO2-CeO2 and ZrO2-CeO1.5 systems, as well as the miscibility gap inCeO1.5-CeO2 system. Except the cubic fluorite structure phase assessed with compound energy model, all the other solutionphases were assessed with subsitutional solution model. The model parameters were evaluated through fitting the selectedexperimental data by means of thermodynamic optimization. A set of parameters with thermodynamics self-consistency wasobtained and satisfactorily described the complex relation between y in and the partial pressure of oxygen atdifferent temperatures, also the interdependence among miscellaneous factors such as temperature, oxygen partial pressure,seem to be reasonable when put into the explanation of pressureless sintering of CeO2-stabilized ZrO2 powder compacts at acontrolled oxygen partial pressure.
Institute of Scientific and Technical Information of China (English)
无
2003-01-01
By introducing a parameter of difference in ferrite formation temperature between binary Fe-C and multicomponent system, and referring to the thermodynamic model for Fe-C binary system, a simplified thermodynamic model for pro-eutectoid ferrite formation in Fe-ΣXi-C multicomponent structural steels (Xi=Mn, Si, Mo, Cr, Ni or Ti, etc) was suggested. The comparison of the calculated Ae3 temperatures with the measured data of steels 42 shows that the relative standard deviation and root-mean-square (RMS) error between them are only 0.71 % and 8.92 K, respectively. However, the deviations between the same measured data and the values calculated from the superelement model are as high as 1.86 % and 23.83 K, respectively. It can be concluded that the simplified thermodynamic model for pro-eutectoid ferrite formation in multicomponent structural steels is acceptable and the calculated Ae3 temperatures are in good agreement with the experimental data.
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.
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
Energy Technology Data Exchange (ETDEWEB)
Zhang Hongyun [Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education and Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105 (China); Li Wen, E-mail: liwen@xtu.edu.cn [Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education and Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105 (China); Fang Guoping [Department of mechanical Engineering, University of Alberta, Edmonton, AB, T6G 2G8 (Canada)
2012-01-15
Superhydrophobic surfaces have shown inspiring applications in microfluidics, and self-cleaning coatings owing to water-repellent and low-friction properties. However, thermodynamic mechanism responsible for contact angle hysteresis (CAH) and free energy barrier (FEB) have not been understood completely yet. In this work, we propose an intuitional 3-dimension (3D) droplet model along with a reasonable thermodynamic approach to gain a thorough insight into the physical nature of CAH. Based on this model, the relationships between radius of three-phase contact line, change in surface free energy (CFE), average or local FEB and contact angle (CA) are established. Moreover, a thorough theoretical consideration is given to explain the experimental phenomena related to the superhydrophobic behavior. The present study can therefore provide some guidances for the practical fabrications of the superhydrophobic surfaces.
M3FT-15OR0202212: SUBMIT SUMMARY REPORT ON THERMODYNAMIC EXPERIMENT AND MODELING
Energy Technology Data Exchange (ETDEWEB)
McMurray, Jake W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Brese, Robert G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Silva, Chinthaka M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Besmann, Theodore M. [Univ. of South Carolina, Columbia, SC (United States)
2015-09-01
Modeling the behavior of nuclear fuel with a physics-based approach uses thermodynamics for key inputs such as chemical potentials and thermal properties for phase transformation, microstructure evolution, and continuum transport simulations. Many of the lanthanide (Ln) elements and Y are high-yield fission products. The U-Y-O and U-Ln-O ternaries are therefore key subsystems of multi-component high-burnup fuel. These elements dissolve in the dominant urania fluorite phase affecting many of its properties. This work reports on an effort to assess the thermodynamics of the U-Pr-O and U-Y-O systems using the CALPHAD (CALculation of PHase Diagrams) method. The models developed within this framework are capable of being combined and extended to include additional actinides and fission products allowing calculation of the phase equilibria, thermochemical and material properties of multicomponent fuel with burnup.
Phase diagram determination and thermodynamic modeling of the Cu-Mg-Si system
Directory of Open Access Journals (Sweden)
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.
Thermodynamic geometry of a kagome Ising model in a magnetic field
Energy Technology Data Exchange (ETDEWEB)
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}.
Energy Technology Data Exchange (ETDEWEB)
Morrison, J.L.
1992-12-01
The objective of this research is to develop a simple, yet accurate, lumped parameter mathematical model for an explosively driven magnetohydrodynamic generator that can predict the pulse power variables of voltage and current from startup through regenerative operation. The inputs to the model will be the plasma properties entering the generator as predicted by the explosive shock model of Reference [1]. The strategy used was to simplify electromagnetic and thermodynamic three dimensional effects into a zero dimensional model. The model will provide a convenient tool for researchers to optimize designs to be used in pulse power applications. The model is validated using experimental data of Reference [1]. An overview of the operation of the explosively driven generator is first presented. Then a simplified electrical circuit model that describes basic performance of the device is developed. Then a lumped parameter model that incorporates the coupled electromagnetic and thermodynamic effects that govern generator performance is described and developed. The model is based on fundamental physical principles and parameters that were either obtained directly from design data or estimated from experimental data. The model was used to obtain parameter sensitivities and predict beyond the limits observed in the experiments to the levels desired by the potential Department of Defense sponsors. The model identifies process limitations that provide direction for future research.
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...
Energy Technology Data Exchange (ETDEWEB)
Minelli, Matteo; Doghieri, Ferruccio [Dipartimento di Ingegneria Civile, Chimica, Ambientale e dei Materiali (DICAM), Centro Interdipartimentale per la Ricerca Industriale - Meccanica Avanzata e Materiali (CIRI-MAM), Alma Mater Studiorum - Università di Bologna, via Terracini 28 - (Italy)
2014-05-15
Data for kinetics of mass uptake from vapor sorption experiments in thin glassy polymer samples are here interpreted in terms of relaxation times for volume dilation. To this result, both models from non-equilibrium thermodynamics and from mechanics of volume relaxation contribute. Different kind of sorption experiments have been considered in order to facilitate the direct comparison between kinetics of solute induced volume dilation and corresponding data from process driven by pressure or temperature jumps.
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
Thermodynamic modeling of the RE–Pb (RE = Sc, Dy, Gd) systems
Energy Technology Data Exchange (ETDEWEB)
Iddaoudi, A., E-mail: iddaoudi19@gmail.com [Laboratoire de Thermodynamique et Energétique, LTE, Université Ibn-Zohr, B.P. 8106 Agadir (Morocco); Servant, C., E-mail: colette.servant@orange.fr [Laboratoire de Physicochimie de l’Etat Solide, ICMMO, Université Paris-Sud, 91405 Orsay Cedex (France); Selhaoui, N.; Kardellass, S.; Mahdouk, K.; Bouirden, L. [Laboratoire de Thermodynamique et Energétique, LTE, Université Ibn-Zohr, B.P. 8106 Agadir (Morocco)
2014-03-15
Highlights: • Rare earth (RE) and Pb alloys or compounds are interesting as magnetic materials. • The phase diagrams and thermodynamic properties of RE–Pb (RE = Sc, Dy, Gd) systems have been assessed. • The CALPHAD method was used with the Redlich–Kister model to optimize the solution phases. • A self-consistent set of thermodynamic parameters has been evaluated. • A good agreement was found between the calculation and experiments. -- Abstract: The phase diagrams and thermodynamic properties of RE–Pb (RE = Sc, Dy, Gd) systems have been assessed by means of the CALPHAD method. The solution phases (liquid, fcc, bcc and hcp) were described by the sublattice formalism and the excess term of the Gibbs energy with the Redlich–Kister equation. The stoichiometric intermetallic compounds (Sc{sub 5}Pb{sub 3}, Sc{sub 6}Pb{sub 5}, Dy{sub 5}Pb{sub 4}, DyPb, DyPb{sub 2}, DyPb{sub 3}, β-Gd{sub 5}Pb{sub 4}, α-Gd{sub 5}Pb{sub 4}, Gd{sub 11}Pb{sub 10}, Gd{sub 6}Pb{sub 7}, GdPb{sub 2} and GdPb{sub 2}) were modeled as line compounds. The non-stoichiometric Dy{sub 5}Pb{sub 3} and Gd{sub 5}Pb{sub 3} phases with a narrow homogeneity range were modeled using a two-sublattice model with substitution. A consistent set of the thermodynamic parameters leading to a reasonable agreement between the calculated results and literature data was obtained.
Bohr's semiclassical model of the black hole thermodynamics
Directory of Open Access Journals (Sweden)
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.
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
Thermodynamic data base needs for modeling studies of the Yucca Mountain project
Energy Technology Data Exchange (ETDEWEB)
Palmer, C.E.A.; Silva, R.J. [Lawrence Livermore National Lab., CA (United States). Nuclear Chemistry Div.; Bucher, J.J. [Lawrence Berkeley Lab., CA (United States). Materials and Chemical Sciences Div.
1996-07-12
This document is the first in a series of documents outlining the thermodynamic data needs for performing geochemical modeling calculations in support of various waste package performance assessment activities for the Yucca Mountain Project. The documents are intended to identify and justify the critical thermodynamic data needs for the data base to be used with the models. The Thermodynamic Data Determinations task supplies data needed to resolve performance or design issues and the development of the data base will remain an iterative process as needs change or data improve. For example, data are needed to predict: (1) major ion groundwater chemistry and its evolution, (2) mineral stabilities and evolution, (3) engineered barrier near-field transport and retardation properties, (4) changes in geochemical conditions and processes, (5) solubilities, speciation and transport of waste radionuclides and (6) the dissolution of corrosion of construction and canister materials and the effect on groundwater chemistry and radionuclide solubilities and transport. The system is complex and interactive, and data need to be supplied in order to model the changes and their effect on other components of the system, e.g., temperature, pH and redox conditions (Eh). Through sensitivity and uncertainty analyses, the critical data and system parameters will be identified and the acceptable variations in them documented.
Directory of Open Access Journals (Sweden)
Xuan L Liu
Full Text Available The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT and phase-equilibria experiments that led to X-ray diffraction (XRD and electron probe micro-analysis (EPMA measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS calculations predict a large bcc-A2 (disordered/B2 (ordered miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.
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.
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.
Thermodynamics of amyloid formation and the role of intersheet interactions.
Irbäck, Anders; Wessén, Jonas
2015-09-14
The self-assembly of proteins into β-sheet-rich amyloid fibrils has been observed to occur with sigmoidal kinetics, indicating that the system initially is trapped in a metastable state. Here, we use a minimal lattice-based model to explore the thermodynamic forces driving amyloid formation in a finite canonical (NVT) system. By means of generalized-ensemble Monte Carlo techniques and a semi-analytical method, the thermodynamic properties of this model are investigated for different sets of intersheet interaction parameters. When the interactions support lateral growth into multi-layered fibrillar structures, an evaporation/condensation transition is observed, between a supersaturated solution state and a thermodynamically distinct state where small and large fibril-like species exist in equilibrium. Intermediate-size aggregates are statistically suppressed. These properties do not hold if aggregate growth is one-dimensional.
Thermodynamics of amyloid formation and the role of intersheet interactions
Irbäck, Anders
2016-01-01
The self-assembly of proteins into $\\beta$-sheet-rich amyloid fibrils has been observed to occur with sigmoidal kinetics, indicating that the system initially is trapped in a metastable state. Here, we use a minimal lattice-based model to explore the thermodynamic forces driving amyloid formation in a finite canonical ($NVT$) system. By means of generalized-ensemble Monte Carlo techniques and a semi-analytical method, the thermodynamic properties of this model are investigated for different sets of intersheet interaction parameters. When the interactions support lateral growth into multi-layered fibrillar structures, an evaporation/condensation transition is observed, between a supersaturated solution state and a thermodynamically distinct state where small and large fibril-like species exist in equilibrium. Intermediate-size aggregates are statistically suppressed. These properties do not hold if aggregate growth is one-dimensional.
Development of a thermodynamic model for a cold cycle 3He-4He dilution refrigerator
Mueller, B. W.; Miller, F. K.
2016-10-01
A thermodynamic model of a 3He-4He cold cycle dilution refrigerator with no actively-driven mechanical components is developed and investigated. The refrigerator employs a reversible superfluid magnetic pump, passive check valves, a phase separation chamber, and a series of recuperative heat exchangers to continuously circulate 3He-4He and maintain a 3He concentration gradient across the mixing chamber. The model predicts cooling power and mixing chamber temperature for a range of design and operating parameters, allowing an evaluation of feasibility for potential 3He-4He cold cycle dilution refrigerator prototype designs. Model simulations for a prototype refrigerator design are presented.
Modeling thermodynamics of Fe-N phases; characterisation of e-Fe2N1-z
DEFF Research Database (Denmark)
Pekelharing, M.I.; Böttger, A.; Somers, Marcel A.J.
1999-01-01
In order to arrive at modeling the thermodynamics of Fe-N phases, including long-range (LRO) and short-range ordering (SRO) of the N atoms, it is important to understand the role of N interstitially dissolved in an Fe-host lattice. The crystal structure of -Fe2N1-z consists of an h.c.p. iron...... sublattice and a hexagonal nitrogen sublattice formed by octahedral interstices of the Fe sublattice [1]. Two ground-state structures have been proposed for the ordered arrangement of the N atoms on their own sublattice [1], which were shown to be thermodynamically favourable [2]: configuration A for Fe2N1...... investigated with X-ray diffraction (XRD) and Mössbauer spectroscopy. A thermodynamic model accounting for the two configurations of LRO of the N atoms [2,3] was fitted to the N-absorption isotherm at 723 K and resulted in the occupancies of the sites of the nitrogen sublattice. A miscibility gap between...
Institute of Scientific and Technical Information of China (English)
COQUELET Christophe; RICHON Dominique
2007-01-01
In 1987, the Montreal Protocol prohibited the worldwide use and production of chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) and hydro fluorocarbons (HFCs) were proposed as alternative refrigerants. Unfortunately,HFCs have non negligible global warning potential and therefore new refrigerants must be proposed or old refrigerants must be used associated with HFC. Accurate experimental thermodynamic data and predictive techniques are required for better understanding of the performance of the newly proposed refrigerants. In this communication, experimental techniques based on either analytic or synthetic methods are first described. Data are reported. Then two newly developed predictive models based on thermodynamic approach with the isofugacity criterion and artificial neural network method are presented. The results can provide better evaluation of refrigerants, especially with the aim of studying global warning effects.
Some uses and misuses of thermodynamic models for dilute liquid solutions
Energy Technology Data Exchange (ETDEWEB)
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.
Canonical equivalence between massive spin 1 theories
Arias, P J; Arias, Pio J.; Perez-Mosquera, Jean C.
2004-01-01
The model of Cremmer-Scherck and Proca are considered in dimensions greater than 3+1. It is obtained that the Proca model correspond to a gauged fixed version of the Cremmer-Scherck one, and we show their canonical equivalence.
Institute of Scientific and Technical Information of China (English)
ZHOU Xiaopeng; SU Xueli; SUN Yan
2007-01-01
A study of nonlinear competitive adsorption equilibria of proteins is of fundamental importance in understanding the behavior of preparative chromatographic separation.This work describes the nonlinear binary protein adsorption equilibria on ion exchangers by the statistical thermodynamic (ST) model.The single-component and binary protein adsorption isotherms of bovine hemoglobin (Hb) and bovine serum albumin(BSA)on SP Sepharose FF were determined by batch adsorption experiments in 0.05 mol/L sodium acetate buffer at three pH values(4.5,5.0 and 5.5)and three NaCl concentrations(0.05,0.10 and 0.15 mol/L)at pH 5.0.The ST model was found to depict the effects of pH and ionic strength on the single-component equilibria well,with model parameters depending on the pH and ionic strength.Moreover,the ST model gave acceptable fitting to the binary adsorption data with the fltted singlecomponent model parameters,leading to the estimation of the binary ST model parameter.The effects of pH and ionic strength on the model parameters are reasonably interpreted by the electrostatic and thermodynamic theories.Results demonstrate the availability of the ST model for describing nonlinear competitive protein adsorption equilibria in the presence of two proteins.
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.
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...
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
Chaljub, Emmanuel; Maufroy, Emeline; Moczo, Peter; Kristek, Jozef; Priolo, Enrico; Klin, Peter; De Martin, Florent; Zhang, Zenghuo; Hollender, Fabrice; Bard, Pierre-Yves
2013-04-01
Numerical simulation is playing a role of increasing importance in the field of seismic hazard by providing quantitative estimates of earthquake ground motion, its variability, and its sensitivity to geometrical and mechanical properties of the medium. Continuous efforts to develop accurate and computationally efficient numerical methods, combined with increasing computational power have made it technically feasible to calculate seismograms in 3D realistic configurations and for frequencies of interest in seismic design applications. Now, in order to foster the use of numerical simulations in practical prediction of earthquake ground motion, it is important to evaluate the accuracy of current numerical methods when applied to realistic 3D sites. This process of verification is a necessary prerequisite to confrontation of numerical predictions and observations. Through the ongoing Euroseistest Verification and Validation Project (E2VP), which focuses on the Mygdonian basin (northern Greece), we investigated the capability of numerical methods to predict earthquake ground motion for frequencies up to 4 Hz. Numerical predictions obtained by several teams using a wide variety of methods were compared using quantitative goodness-of-fit criteria. In order to better understand the cause of misfits between different simulations, initially performed for the realistic geometry of the Mygdonian basin, we defined five stringent canonical configurations. The canonical models allow for identifying sources of misfits and quantify their importance. Detailed quantitative comparison of simulations in relation to dominant features of the models shows that even relatively simple heterogeneous models must be treated with maximum care in order to achieve sufficient level of accuracy. One important conclusion is that the numerical representation of models with strong variations (e.g. discontinuities) may considerably vary from one method to the other, and may become a dominant source of
Konakli, Katerina; Sudret, Bruno
2015-01-01
The growing need for uncertainty analysis of complex computational models has led to an expanding use of meta-models across engineering and sciences. The efficiency of meta-modeling techniques relies on their ability to provide statistically-equivalent analytical representations based on relatively few evaluations of the original model. Polynomial chaos expansions (PCE) have proven a powerful tool for developing meta-models in a wide range of applications; the key idea thereof is to expand th...
Canonical and alternative MAPK signaling.
Pimienta, Genaro; Pascual, Jaime
2007-11-01
The archetype of MAPK cascade activation is somewhat challenged by the most recent discovery of unexpected phosphorylation patterns, alternative activation mechanisms and sub-cellular localization, in various members of this protein kinase family. In particular, activation by autophosphorylation pathways has now been described for the three best understood MAPK subgroups: ERK1/2; JNK1/2 and p38 alpha/beta. Also, a form of dosage compensation between homologs has been shown to occur in the case of ERK1/2 and JNK1/2. In this paper we summarize the MAPK activation pathway, with an emphasis on non-canonical examples. We use this information to propose a model for MAPK signal transduction that considers a cross-talk between MAPKs with different activation loop sequence motifs and unique C-terminal extensions. We highlight the occurrence of non-canonical substrate specificity during MAPK auto-activation, in strong connection with MAPK homo- and hetero-dimerization events.
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
Directory of Open Access Journals (Sweden)
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
Directory of Open Access Journals (Sweden)
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
Horvath, C.; Leeflang, P.S.H.; Otter, P.W.
2002-01-01
Dynamic multivariate models ha e become popular in analyzing the behavior of competitive marketing systems because they are capable of incorporating all the relationships in a competitive marketing environment. In this paper we consider VAR models, the most frequently used dynamic multivariate model
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.
Thermodynamic modeling and experimental investigation of the magnesium–zinc–samarium alloys
Energy Technology Data Exchange (ETDEWEB)
Xia, Xiangyu, E-mail: xxia5@wisc.edu [Materials Science Program, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Sanaty-Zadeh, Amirreza [Materials Science Program, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Zhang, Chuan [Computherm LLC, 437 S. Yellowstone Dr., Suite217, Madison, WI 53719 (United States); Luo, Alan A. [Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, The Ohio State University, 116 W. 19th Ave., Columbus, OH 43210 (United States); Zeng, Xiaoqin [Department of Materials Science and Engineering, Shanghai Jiaotong University, 800, Dongchuan Road, Shanghai (China); Austin Chang, Y.; Stone, Donald S. [Materials Science Program, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin – Madison, 1509 University Ave., Madison, WI 53706 (United States)
2014-04-01
Highlights: • Ternary phases in Mg–Zn–Sm alloy system were experimentally determined. • One previously-reported ternary phase is determined as Mg{sub 3}Sm binary phase. • Phase relationships of Mg–Zn–Sm system near Mg corner are obtained experimentally. • A thermodynamic description of this system was developed using CALPHAD method. - Abstract: Magnesium (Mg)–Zinc (Zn)–Samarium (Sm) alloy system is being considered for the development of high-strength novel Mg alloys for structural applications. In this work, ternary phases in Mg–Zn–Sm system at Mg-rich corner were identified experimentally, based upon the investigation of five key alloys. Phase relationships at 350, 400 and 450 °C of this system were also established. Furthermore, a self-consistent thermodynamic description of Mg–Zn–Sm system at Mg-rich corner was developed for the first time using the CALPHAD (CALculation of PHAse Diagram) method. Good agreement between the calculated phase diagrams and the experimentally measured data from both this study and literature validated the thermodynamic modeling approach used in this work.
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.
Experimental investigation and thermodynamic modeling of the Zr-Y system
Directory of Open Access Journals (Sweden)
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.
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.
Hess, Julian; Wang, Yongqi
2016-11-01
A new mixture model for granular-fluid flows, which is thermodynamically consistent with the entropy principle, is presented. The extra pore pressure described by a pressure diffusion equation and the hypoplastic material behavior obeying a transport equation are taken into account. The model is applied to granular-fluid flows, using a closing assumption in conjunction with the dynamic fluid pressure to describe the pressure-like residual unknowns, hereby overcoming previous uncertainties in the modeling process. Besides the thermodynamically consistent modeling, numerical simulations are carried out and demonstrate physically reasonable results, including simple shear flow in order to investigate the vertical distribution of the physical quantities, and a mixture flow down an inclined plane by means of the depth-integrated model. Results presented give insight in the ability of the deduced model to capture the key characteristics of granular-fluid flows. We acknowledge the support of the Deutsche Forschungsgemeinschaft (DFG) for this work within the Project Number WA 2610/3-1.
Vrabec, J; Buchhauser, U; Meyer-Pittroff, R; Hasse, H
2009-01-01
For the design and optimization of CO2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model based on Henry's law constants, are proposed for the ternary mixture N2+O2+CO2. Pure substance parameters of the Peng-Robinson EOS are taken from the literature, whereas the binary parameters of the Van der Waals one-fluid mixing rule are adjusted to experimental binary VLE data. The Peng-Robinson EOS describes both binary and ternary experimental data well, except at high pressures approaching the critical region. A molecular model is validated by simulation using binary and ternary experimental VLE data. On the basis of this model, the Henry's law constants of N2 and O2 in CO2 are predicted by molecular simulation. An easy-to-use thermodynamic model, based on those Henry's law constants, is developed to reliably describe the VLE in the CO2-rich region.
Thermodynamic 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.
Some universal trends of the Mie(n,m) fluid thermodynamics
Energy Technology Data Exchange (ETDEWEB)
Orea, Pedro; Reyes-Mercado, Yuri [Programa de Ingenieria Molecular, Instituto Mexicano del Petroleo, 07730 Mexico D.F. (Mexico); Duda, Yurko [Programa de Ingenieria Molecular, Instituto Mexicano del Petroleo, 07730 Mexico D.F. (Mexico)], E-mail: yduda@lycos.com
2008-11-24
By using canonical Monte Carlo simulation, the liquid-vapor phase diagram, surface tension, interface width, and pressure for the Mie(n,m) model fluids are calculated for six pairs of parameters m and n. It is shown that after certain re-scaling of fluid density the corresponding states rule can be applied for the calculations of the thermodynamic properties of the Mie model fluids, and for some real substances.
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...
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
Global canonical symmetry in a quantum system
Institute of Scientific and Technical Information of China (English)
李子平
1996-01-01
Based on the phase-space path integral for a system with a regular or singular Lagrangian the generalized canonical Ward identities under the global symmetry transformation in extended phase space are deduced respectively, thus the relations among Green functions can be found. The connection between canonical symmetries and conservation laws at the quantum level is established. It is pointed out that this connection in classical theories, in general, is no longer always preserved in quantum theories. The advantage of our formulation is that we do not need to carry out the integration over the canonical momenta in phase-space generating functional as usually performed. A precise discussion of quantization for a nonlinear sigma model with Hopf and Chern-Simons terms is reexamined. The property of fractional spin at quantum level has been clarified.
Industrial-scale Fixed-bed Coal Gasification:Modeling, Simulation and Thermodynamic Analysis
Institute of Scientific and Technical Information of China (English)
何畅; 冯霄; 李安学; 刘永健
2014-01-01
We have developed a process model to simulate the behavior of an industrial-scale pressurized Lurgi fixed-bed coal gasifier using Aspen Plus and General Algebraic Modeling System (GAMS). Reaction characteristics in the fixed-bed gasifier comprising four sequential reaction zones-drying, pyrolysis, combustion and gasification are respectively modeled. A non-linear programming (NLP) model is developed for the pyrolysis zone to estimate the products composition which includes char, coal gases and distillable liquids. A four-stage model with restricted equilibrium temperature is used to study the thermodynamic equilibrium characteristics and calculate the composi-tion of syngas in the combustion and gasification zones. The thermodynamic analysis shows that the exergetic effi-ciency of the fixed-bed gasifier is mainly determined by the oxygen/coal ratio. The exergetic efficiency of the proc-ess will reach an optimum value of 78.3%when the oxygen/coal and steam/coal mass ratios are 0.14 and 0.80, re-spectively.
A deformation and thermodynamic model for hydride precipitation kinetics in spent fuel cladding
Energy Technology Data Exchange (ETDEWEB)
Stout, R.B.
1989-10-01
Hydrogen is contained in the Zircaloy cladding of spent fuel rods from nuclear reactors. All the spent fuel rods placed in a nuclear waste repository will have a temperature history that decreases toward ambient; and as a result, most all of the hydrogen in the Zircaloy will eventually precipitate as zirconium hydride platelets. A model for the density of hydride platelets is a necessary sub-part for predicting Zircaloy cladding failure rate in a nuclear waste repository. A model is developed to describe statistically the hydride platelet density, and the density function includes the orientation as a physical attribute. The model applies concepts from statistical mechanics to derive probable deformation and thermodynamic functionals for cladding material response that depend explicitly on the hydride platelet density function. From this model, hydride precipitation kinetics depend on a thermodynamic potential for hydride density change and on the inner product of a stress tensor and a tensor measure for the incremental volume change due to hydride platelets. The development of a failure response model for Zircaloy cladding exposed to the expected conditions in a nuclear waste repository is supported by the US DOE Yucca Mountain Project. 19 refs., 3 figs.
Thermodynamic modeling of Al–U–X (X = Si,Zr)
Energy Technology Data Exchange (ETDEWEB)
Rabin, Daniel; Shneck, Roni Z. [Department of Materials Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); Rafailov, Gennady [Department of Materials Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); NRCN, P.O. Box 9001, Beer-Sheva 84190 (Israel); Dahan, Isaac [NRCN, P.O. Box 9001, Beer-Sheva 84190 (Israel); Meshi, Louisa [Department of Materials Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); Brosh, Eli, E-mail: ebrosh1@gmail.com [NRCN, P.O. Box 9001, Beer-Sheva 84190 (Israel)
2015-09-15
Highlights: • Thermodynamic models of the U–Al–Si and U–Al–Zr systems were constructed. • The extrapolation methods of the ternary liquid phase were explored. • The order–disorder transition of the U(Al,Si){sub 3} phase was modeled. • New experiments fix the composition of U(Al,Si){sub 3} in equilibrium with Al and Si. • Effects of Si on microstructures of solidified U–Al alloys are clarified. - Abstract: Thermodynamic models are constructed for the U–Al–Si and U–A–Zr ternary alloy systems using the CALPHAD (CALculation of PHAse Diagrams) method. For the U–Al–Zr system the modeling covers only the aluminum-rich corner (from 100 at% to 67 at% Al) and is based only on literature data. For the U–Al–Si system, the whole range of compositions is covered and new key experiments were done in the uranium-poor region of the U–Al–Si system. These experiments have shown that under conditions of equilibrium with Al and Si, the Si-content of the U(Al,Si){sub 3} is significantly higher than reported by earlier works. Different extrapolation methods were tried for the Gibbs energy of the liquid phase. However, it was found that for the U–Al–Si and U–Al–Zr systems, symmetric Muggianu method and the asymmetric method by Hillert give similar predictions. The constructed thermodynamic database was investigated by calculating isothermal sections, vertical sections and the liquidus projection. The calculated diagrams are in reasonable agreement with experimental data. Finally, solidification simulation (Scheil simulation) was done in order to assess the phases obtained in solidification as a function of the silicon addition to U–Al alloys.
A 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
Thermodynamic modeling of the La-Mg-Y system and Mg-based alloys database
Institute of Scientific and Technical Information of China (English)
DU Zhenmin; GUO Cuiping; LI Changrong; ZHANG Weijing
2006-01-01
As an example of the La-Mg-Y system, the method how to set up the thermodynamic model of individual phases was introduced in the process of thermodynamic optimization. The solution phases (liquid, body-centered cubic,face-centered cubic, hexagonal close-packed and double hexagonal close-packed) were modeled with the Redlich-Kister equation. The compound energy model has been used to describe the thermodynamic functions of the intermetallic compounds in the La-Mg-Y systems. The compounds Mg2Y, Mg24Y5, Mg12La, Mg17La2, Mg41La5, Mg3La and Mg2La in the La-Mg-Y system were treated as the formulae (Mg, Y)2(La,Mg, Y), Mg24(La,Mg, Y)4Y, Mg12(La, Y), Mg17(La, Y)2,Mg41(La,Y)5, Mg3(La,Mg,Y) and Mg2(La,Y), respectively. A model (La,Mg,Y)0.5(La,Mg,Y)0.5 was applied to describe the compound MgM formed by MgLa and MgY in order to cope with the order-disorder transition between body-centered cubic solution (A2) and MgM with CsCl-type structure (B2) in the La-Mg-Y system. The Gibbs energies of individual phases were optimized in the La-Mg, La-Y and La-Mg-Y systems by CALPHAD technique. The projection of the liquidus surfaces for the La-Mg-Y system was predicted. The Mg-based alloys database including 36 binary and 15 ternary systems formed by Mg, Al, Cu, Ni, Mn, Zn and rare earth elements was set up in SGTE standard.
Thermodynamic re-modelling of the ternary Al–Cr–Ti system with refined Al–Cr description
Energy Technology Data Exchange (ETDEWEB)
Witusiewicz, V.T., E-mail: v.vitusevych@access-technology.de [ACCESSe.V., Intzestr. 5, D-52072 Aachen (Germany); Bondar, A.A. [Frantsevich Institute for Problems of Materials Science, Krzhyzhanovsky Str. 3, 03680 Kyiv (Ukraine); Hecht, U. [ACCESSe.V., Intzestr. 5, D-52072 Aachen (Germany); Velikanova, T.Ya. [Frantsevich Institute for Problems of Materials Science, Krzhyzhanovsky Str. 3, 03680 Kyiv (Ukraine)
2015-09-25
Highlights: • Thermodynamic refinement of the Al–Cr system. • Key experimental investigations of the ternary Al–Cr–Ti alloys. • Thermodynamic modelling of the complete Al–Cr–Ti system. - Abstract: In the present paper, the ternary Al–Cr–Ti and binary constituent Al–Cr systems are thermodynamically re-modelled based on new experimental information reported in the literature within the past few years. Few key experiments were performed with selected ternary alloys in order to complement data on phase equilibria in the composition range of common TiAl-based alloys. Six sample compositions were prepared and analyzed in the as-cast and annealed conditions by means of SEM/EDS, XRD and DTA techniques. The elaborated thermodynamic description was applied to calculate selected phase equilibria as to provide a comparison between calculated and experimental results. The calculations are shown to reproduce the experimental data reasonably well.
Resolution of conflicting views on thermodynamics of glass transition: A unified model
Indian Academy of Sciences (India)
K T Jacob; Sagar Prabhudev; R M Mallya
2010-10-01
Classical description of thermodynamic properties during glass transition has been questioned by the entropy-loss model. The uncompensated loss of entropy at the glass transition temperature and zero residual entropy is at the heart of the controversy. Both the models are critically reviewed. A unified model is presented which incorporates features of both entropy loss and residual entropy. It implies two different types of contributions to the entropy of the supercooled liquid, one of which vanishes at the transition and the other which contributes to residual entropy. Entropy gain during spontaneous relaxation of glass, and the nature of heat capacity ‘hysteresis’ during cooling and heating through the glass transition range support the proposed model. Experiments are outlined for differentiating between the models.
Institute of Scientific and Technical Information of China (English)
PallabGhosh
2003-01-01
Nanofiltration separation has become a popular technique for removing large organic molecules and inorganic substances from water. It is achieved by a combination of three mechanisms: electrostatic repulsion,sieving and diffusion. In the present work, a model based on irreversible thermodynamics is extended and used to estimate rejection of inorganic salts and organic substances. Binary systems are modeled, where the feed contains an ion that is much less permeable to the membrane as compared with the other ion. The two model parameters are estimated by fitting the model to the experimental data. Variation of these parameters with the composition of the feed is described by an empirical correlation. This work attempts to describe transport through the nanofiltration membranes bv a simple model.
Methods to Increase the Robustness of Finite-Volume Flow Models in Thermodynamic Systems
Directory of Open Access Journals (Sweden)
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.
Scalar potentials out of canonical quantum cosmology
Guzman, W; Socorro, J; Urena-Lopez, L A
2005-01-01
Using canonical quantization of a flat FRW cosmological model containing a real scalar field $\\phi$ endowed with a scalar potential $V(\\phi)$, we are able to obtain exact and semiclassical solutions of the so called Wheeler-DeWitt equation for a particular family of scalar potentials. Some features of the solutions and their classical limit are discussed.
Green's Conjecture for the generic canonical curve
Teixidor-I-Bigas, Montserrat
1998-01-01
Green's Conjecture states the following : syzygies of the canonical model of a curve are simple up to the p^th stage if and only if the Clifford index of C is greater than p. We prove that the generic curve of genus g satisfies Green's conjecture.
A molecular thermodynamic model for the stability of hepatitis B capsids
Energy Technology Data Exchange (ETDEWEB)
Kim, Jehoon; Wu, Jianzhong, E-mail: jwu@engr.ucr.edu [Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521 (United States)
2014-06-21
Self-assembly of capsid proteins and genome encapsidation are two critical steps in the life cycle of most plant and animal viruses. A theoretical description of such processes from a physiochemical perspective may help better understand viral replication and morphogenesis thus provide fresh insights into the experimental studies of antiviral strategies. In this work, we propose a molecular thermodynamic model for predicting the stability of Hepatitis B virus (HBV) capsids either with or without loading nucleic materials. With the key components represented by coarse-grained thermodynamic models, the theoretical predictions are in excellent agreement with experimental data for the formation free energies of empty T4 capsids over a broad range of temperature and ion concentrations. The theoretical model predicts T3/T4 dimorphism also in good agreement with the capsid formation at in vivo and in vitro conditions. In addition, we have studied the stability of the viral particles in response to physiological cellular conditions with the explicit consideration of the hydrophobic association of capsid subunits, electrostatic interactions, molecular excluded volume effects, entropy of mixing, and conformational changes of the biomolecular species. The course-grained model captures the essential features of the HBV nucleocapsid stability revealed by recent experiments.
A molecular thermodynamic model for the stability of hepatitis B capsids
Kim, Jehoon; Wu, Jianzhong
2014-06-01
Self-assembly of capsid proteins and genome encapsidation are two critical steps in the life cycle of most plant and animal viruses. A theoretical description of such processes from a physiochemical perspective may help better understand viral replication and morphogenesis thus provide fresh insights into the experimental studies of antiviral strategies. In this work, we propose a molecular thermodynamic model for predicting the stability of Hepatitis B virus (HBV) capsids either with or without loading nucleic materials. With the key components represented by coarse-grained thermodynamic models, the theoretical predictions are in excellent agreement with experimental data for the formation free energies of empty T4 capsids over a broad range of temperature and ion concentrations. The theoretical model predicts T3/T4 dimorphism also in good agreement with the capsid formation at in vivo and in vitro conditions. In addition, we have studied the stability of the viral particles in response to physiological cellular conditions with the explicit consideration of the hydrophobic association of capsid subunits, electrostatic interactions, molecular excluded volume effects, entropy of mixing, and conformational changes of the biomolecular species. The course-grained model captures the essential features of the HBV nucleocapsid stability revealed by recent experiments.
Thermodynamic database development-modeling and phase diagram calculations in oxide systems
Institute of Scientific and Technical Information of China (English)
Arthur D. Pelton
2006-01-01
The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and optimized data for thousands of compounds and hundreds of multicomponent solutions of solid and liquid metals, oxides, salts, sulfides, etc. The databases are automatically accessed by user-friendly software that calculates complex multiphase equilibria in large multicomponent systems for a wide variety of possible input/output constraints. The databases for solutions have been developed by critical evaluation/optimization of all available phase equilibrium and thermodynamic data. The databases contain parameters of models specifically developed for different types of solutions involving sublattices, ordering, etc. Through the optimization process, model parameters are found which reproduce all thermodynamic and phase equilibrium data within experimental error limits and permit extrapolation into regions of temperature and composition where data are unavailable. The present article focuses on the databases for solid and liquid oxide phases involving 25 elements. A short review of the available databases is presented along with the models used for the molten slag and the solid solutions such as spinel, pyroxene, olivine, monoxide, corundum, etc. The critical evaluation/optimization procedure is outlined using examples from the A12O3-SiO2-CaO-FeO-Fe2O3 system. Sample calculations are presented in which the oxide databases are used in conjunction with the FactSage databases for metallic and other phases. In particular, the use of the FactSage module for the calculation of multicomponent phase diagrams is illustrated.
DEFF Research Database (Denmark)
Sadegh, Negar; Stenby, Erling Halfdan; Thomsen, Kaj
2015-01-01
A Thermodynamic model that can predict the behavior of the gas sweetening process over the applicable conditions is of vital importance in industry. In this work, Extended UNIQUAC model parameters optimized for the CO2-MDEA-H2O system are presented. Different types of experimental data consisting...... of pure MDEA vapor pressure, vapor-liquid equilibrium (VLE) (total pressure and CO2 partial pressure), freezing point depression (SLE), excess enthalpy, heat capacity and heat of absorption were used to adjust model parameters. The model was then used to predict the NMR spectroscopic data. The developed...
Canonical curves with low apolarity
Ballico, Edoardo; Notari, Roberto
2010-01-01
Let $k$ be an algebraically closed field and let $C$ be a non--hyperelliptic smooth projective curve of genus $g$ defined over $k$. Since the canonical model of $C$ is arithmetically Gorenstein, Macaulay's theory of inverse systems allows to associate to $C$ a cubic form $f$ in the divided power $k$--algebra $R$ in $g-2$ variables. The apolarity of $C$ is the minimal number $t$ of linear form in $R$ needed to write $f$ as sum of their divided power cubes. It is easy to see that the apolarity of $C$ is at least $g-2$ and P. De Poi and F. Zucconi classified curves with apolarity $g-2$ when $k$ is the complex field. In this paper, we give a complete, characteristic free, classification of curves $C$ with apolarity $g-1$ (and $g-2$).
A reduced thermodynamic model on the formation of the Nansha warm water
Institute of Scientific and Technical Information of China (English)
CAI Shuqun; GAN Zijun; LI Chiwai; LONG Xiaomin; DONG Danpeng
2004-01-01
A reduced vertically integrated upper mixed layer model is set up to numerically study the thermodynamic process of the formation of the "Nansha warm water"(NWW) in the Nansha Islands sea areas in spring. According to the numerical experiments, it is shown that, in spring, the formation of the NWW is mainly due to the sea surface net heat flux and the local weak current strength; the contribution from temperature advection transport and warm water exchange with the outer seas (Sulu Sea or south of Sunda shelf) is very little. In the sea areas where the current is strong, the advection may also play an important role in the temperature field.
Energy Technology Data Exchange (ETDEWEB)
Gonzalez-Perez, Alfredo [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain)], E-mail: alf@usc.es; Ruso, Juan M. [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Romero, Maria J. [Department of Inorganic Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Blanco, Elena [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Prieto, Gerardo [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Sarmiento, Felix [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain)
2005-06-27
Sodium perfluoroalkyl carboxylates (CnFONa) with n = 6, 9, 10 have been studied by conductivity measurements at different temperatures. The Krafft point was determined for C9FONa and C10FONa at the highest concentration studied by measuring the temperature dependence of the specific conductivity. The critical micelle concentration (cmc) and the ionization degree of the micelle ({beta}) were estimated from conductivity vs. molality plots at different temperatures. Using these data and previous results on temperature dependence of cmc and {beta} of sodium perfluoroheptanoate and perfluorooctanoate, different models were applied to obtain the thermodynamic properties of micellization. The results are discussed in terms of alkyl chain length.
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.
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
The Topology of Canonical Flux Tubes in Flared Jet Geometry
Sander Lavine, Eric; You, Setthivoine
2017-01-01
Magnetized plasma jets are generally modeled as magnetic flux tubes filled with flowing plasma governed by magnetohydrodynamics (MHD). We outline here a more fundamental approach based on flux tubes of canonical vorticity, where canonical vorticity is defined as the circulation of the species’ canonical momentum. This approach extends the concept of magnetic flux tube evolution to include the effects of finite particle momentum and enables visualization of the topology of plasma jets in regimes beyond MHD. A flared, current-carrying magnetic flux tube in an ion-electron plasma with finite ion momentum is thus equivalent to either a pair of electron and ion flow flux tubes, a pair of electron and ion canonical momentum flux tubes, or a pair of electron and ion canonical vorticity flux tubes. We examine the morphology of all these flux tubes for increasing electrical currents, different radial current profiles, different electron Mach numbers, and a fixed, flared, axisymmetric magnetic geometry. Calculations of gauge-invariant relative canonical helicities track the evolution of magnetic, cross, and kinetic helicities in the system, and show that ion flow fields can unwind to compensate for an increasing magnetic twist. The results demonstrate that including a species’ finite momentum can result in a very long collimated canonical vorticity flux tube even if the magnetic flux tube is flared. With finite momentum, particle density gradients must be normal to canonical vorticities, not to magnetic fields, so observations of collimated astrophysical jets could be images of canonical vorticity flux tubes instead of magnetic flux tubes.
Thermodynamic modelling of phase equilibria in Al–Ga–P–As system
Indian Academy of Sciences (India)
S Acharya; J P Hajra
2005-04-01
A generalized thermodynamic expression of the liquid Al–Ga–P–As alloys is used in conjunction with the solid solution model in determining the solid–liquid equilibria at 1173 K and 1273 K. The liquid solution model contains thirtyseven parameters. Twentyfour of them pertain to those of the six constituent binaries, twelve refer to the specific ternary interactions. Additionally the liquid solution model also contains a specific quaternary interaction parameter. The latter has been evaluated here based on the experimental data available in the literature. The present research shows an excellent agreement between the derived and experimental values at 1173 K and 1273 K for the system. The article also presents a comparison between the evaluated values with those based on the regular solution model for the liquid alloys.
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...
A Molecular Thermodynamic Model for Restricted Swelling Behaviors of Thermo-sensitive Hydrogel☆
Institute of Scientific and Technical Information of China (English)
Cheng Lian; Dongyan Zhi; Shouhong Xu; Honglai Liu
2014-01-01
A molecular thermodynamic model was developed for describing the restricted swelling behavior of a thermo-sensitive hydrogel confined in a limited space. The Gibbs free energy includes two contributions, the contribution of mixing of polymer and solvent calculated by using the lattice model of random polymer solution, and the con-tribution due to the elasticity of polymer network. This model can accurately describe the swel ing behavior of restricted hydrogels under uniaxial and biaxial constraints by using two model parameters. One is the interaction energy parameter between polymer network and solvent, and the other is the size parameter depending on the degree of cross-linking. The calculated results show that the swelling ratio reduces significantly and the phase transition temperature decreases slightly as the restricted degree increases, which agree wel with the experi-mental data.
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.
A Combined Thermodynamic and Kinetic Model for Barite Prediction at Oil Reservoir Conditions
DEFF Research Database (Denmark)
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.
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.
Thermodynamic constitutive model for load-biased thermal cycling test of shape memory alloy
Energy Technology Data Exchange (ETDEWEB)
Young, Sung, E-mail: ysy@kut.ac.kr [Korea University of Technology and Education, Chonan (Korea, Republic of); Nam, Tae-Hyun, E-mail: tahynam@gnu.ac.kr [School of Materials Science and Engineering and ERI, Gyeongsang National University, 900 Gazwadong, Jinju, Gyeongnam 660-701 (Korea, Republic of)
2013-12-15
Graphical abstract: - Highlights: • Thermodynamic calculation model for martensitic transformation of shape memory alloy was proposed. • Evolution of the self-accommodation was considered independently by a rate-dependent kinetic equation. • Finite element calculation was conducted for B2–B19′ transformation of Ti–44.5Ni–5Cu–0.5 V (at.%). • Three-dimensional numerical results predict the macroscopic strain under bias loading accurately. - Abstract: This paper presents a three-dimensional calculation model for martensitic phase transformation of shape memory alloy. Constitutive model based on thermodynamic theory was provided. The average behavior was accounted for by considering the volume fraction of each martensitic variant in the material. Evolution of the volume fraction of each variant was determined by a rate-dependent kinetic equation. We assumed that nucleation rate is faster for the self-accommodation than for the stress-induced variants. Three-dimensional finite element analysis was conducted and the results were compared with the experimental data of Ti–44.5Ni–5Cu–0.5 V (at.%) alloy under bias loading.
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.
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.
Thermodynamic model for glass forming ability of ternary metallic glass systems
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
The thermodynamic model of multicomponent chemical short range order (MCSRO) was established in order to evaluate the glass forming ability (GFA) of ternary alloys. Comprehensive numerical calculations using MSCRO software were conducted to obtain the composition dependence of the MCSRO undercooling in Zr-Ni-Cu, Zr-Si-Cu and Pd-Si-Cu ternary systems. By the MCSRO undercooling principle, the composition range of Zr-Ni-Cu system with optimum GFA is determined to be 62.5～75Zr, 5～20Cu, 12.5～25Ni (n(Ni)/n(Cu)=1～5). The TTT curves of Zr-Ni-Cu system were also calculated based on the MCSRO model. The critical cooling rates for Zr-based alloy with deep MSCRO undercooling are estimated to be as low as 100?K/s, which is consistent with the practical cooling rate in the preparation of Zr-based bulk metallic glass (BMG). The calculation also illustrates that the easy glass forming systems such as Pd-based alloys exhibit an extraordinary deep MCSRO undercooling. It is shown that the thermodynamic model of MCSRO provides an effective method for the alloy designing of BMG.
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.
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.
Response of an ocean general circulation model to wind and thermodynamic forcings
Indian Academy of Sciences (India)
A Chakraborty; H C Upadhyaya; O P Sharma
2000-09-01
The stretched-coordinate ocean general circulation model has been designed to study the observed variability due to wind and thermodynamic forcings. The model domain extends from 60°N to 60°S and cyclically continuous in the longitudinal direction. The horizontal resolution is 5° × 5° and 9 discrete vertical levels. First a spin-up experiment has been done with ECMWF-AMIP 1979 January mean fields. The wind stress, ambient atmospheric temperature, evaporation and precipitation have been used in order to derive mechanical and thermodynamical surface forcings. Next, the experiment has been extended for another 30 years (3 cycles each of 10 year period) with varying surface boundary conditions (from January 1979 to December 1988 of ECMWF-AMIP monthly fields for each cycle) along with 120 years extended spin-up control run's results as initial conditions. The results presented here are for the last 10 years simulations. The preliminary results of this experiment show that the model is capable of simulating some of the general features and the pattern of interannual variability of the ocean.
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
A Hamiltonian approach to Thermodynamics
Baldiotti, M C; Molina, C
2016-01-01
In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed ontop of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac's theory of constrained systems is extensively used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases.
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
Müller, Hannes; Föt, Annika; Haberlandt, Uwe
2016-04-01
Rainfall time series with a high temporal resolution are needed in many hydrological and water resources management fields. Unfortunately, future climate projections are often available only in low temporal resolutions, e.g. daily values. A possible solution is the disaggregation of these time series using information of high-resolution time series of recording stations. Often, the required parameters for the disaggregation process are applied to future climate without any change, because the change is unknown. For this investigation a multiplicative random cascade model is used. The parameters can be estimated directly from high-resolution time series. Here, time series with hourly resolution generated by the ECHAM5-model and dynamically downscaled with the REMO-model (UBA-, BfG- & ENS-realisation) are used for parameter estimation. The parameters are compared between the past (1971-20000), near-term (2021-2050) and long-term future (2071-2100) for temporal resolutions of 1 h and 8 h. Additionally, the parameters of each period are used for the disaggregation of the other two periods. Afterwards the disaggregated time series are analyzed concerning extreme values representation, event specific characteristics (average wet spell duration and amount) and overall time series characteristics (average intensity and fraction of dry spell events). The aim of the investigation is a) to detect and quantify parameter changes and b) to analyze the influence on the disaggregated time series. The investigation area is Lower Saxony, Germany.
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.
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.
Canonical Entropy and Phase Transition of Rotating Black Hole
Institute of Scientific and Technical Information of China (English)
ZHAO Ren; WU Yue-Qin; ZHANG Li-Chun
2008-01-01
Recently, the Hawking radiation of a black hole has been studied using the tunnel effect method. The radiation spectrum of a black hole is derived. By discussing the correction to spectrum of the rotating black hole, we obtain the canonical entropy. The derived canonical entropy is equal to the sum of Bekenstein-Hawking entropy and correction term. The correction term near the critical point is different from the one near others. This difference plays an important role in studying the phase transition of the black hole. The black hole thermal capacity diverges at the critical point. However, the canonical entropy is not a complex number at this point. Thus we think that the phase transition created by this critical point is the second order phase transition. The discussed black hole is a five-dimensional Kerr-AdS black hole. We provide a basis for discussing thermodynamic properties of a higher-dimensional rotating black hole.
Thermodynamic Modelling of Fe-Cr-Ni-Spinel Formation at the Light-Water Reactor Conditions
Energy Technology Data Exchange (ETDEWEB)
Kurepin, V.A.; Kulik, D.A.; Hitpold, A.; Nicolet, M
2002-03-01
In the light water reactors (LWR), the neutron activation and transport of corrosion products is of concern in the context of minimizing the radiation doses received by the personnel during maintenance works. A practically useful model for transport and deposition of the stainless steel corrosion products in LWR can only be based on an improved understanding of chemical processes, in particular, on the attainment of equilibrium in this hydrothermal system, which can be described by means of a thermodynamic solid-solution -aqueous-solution (SSAS) model. In this contribution, a new thermodynamic model for a Fe-Cr-Ni multi-component spinel solid solutions was developed that considers thermodynamic consequences of cation interactions in both spinel sub-Iattices. The obtained standard thermodynamic properties of two ferrite and two chromite end-members and their mixing parameters at 90 bar pressure and 290 *c temperature predict a large miscibility gap between (Fe,Ni) chromite and (Fe,Ni) ferrite phases. Together with the SUPCRT92-98 thermo- dynamic database for aqueous species, the 'spinel' thermodynamic dataset was applied to modeling oxidation of austenitic stainless steel in hydrothermal water at 290*C and 90 bar using the Gibbs energy minimization (GEM) algorithm, implemented in the GEMS-PSI code. Firstly, the equilibrium compositions of steel oxidation products were modelIed as function of oxygen fugacity .fO{sub 2} by incremental additions of O{sub 2} in H{sub 2}O-free system Cr-Fe- Ni-O. Secondly, oxidation of corrosion products in the Fe-Cr-Ni-O-H aquatic system was modelIed at different initial solid/water ratios. It is demonstrated that in the transition region from hydrogen regime to oxygen regime, the most significant changes in composition of two spinel-oxide phases (chromite and ferrite) and hematite must take place. Under more reduced conditions, the Fe-rich ferrite (magnetite) and Ni-poor chromite phases co-exist at equilibrium with a metal Ni
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.
Institute of Scientific and Technical Information of China (English)
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.
Thermal stability of pepsin: A predictive thermodynamic model of a multi-domain protein
Directory of Open Access Journals (Sweden)
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.
Experimental determination and thermodynamic modeling of the Ni-Re binary system
Energy Technology Data Exchange (ETDEWEB)
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.
Thermodynamic modeling of liquid–liquid phase change solvents for CO2 capture
DEFF Research Database (Denmark)
Waseem Arshad, Muhammad; von Solms, Nicolas; Thomsen, Kaj
2016-01-01
A thermodynamic model based on Extended UNIQUAC framework has been developed in this work for the de-mixing liquid–liquid phase change solvents, DEEA (2-(diethylamino)ethanol) and MAPA (3-(methylamino)propylamine). Parameter estimation was performed for two ternary systems, H2O-DEEA-CO2 and H2O-M...... for process simulation of CO2 capture with aqueous blends of DEEA/MAPA.......A thermodynamic model based on Extended UNIQUAC framework has been developed in this work for the de-mixing liquid–liquid phase change solvents, DEEA (2-(diethylamino)ethanol) and MAPA (3-(methylamino)propylamine). Parameter estimation was performed for two ternary systems, H2O-DEEA-CO2 and H2O-MAPA-CO......2, and a quaternary system, H2O-DEEA-MAPA-CO2 (phase change system), by using different types of experimental data (equilibrium and thermal) consisting of pure amine vapor pressure, vapor-liquid equilibrium, solid-liquid equilibrium, liquid–liquid equilibrium, excess enthalpy, and heat of absorption...
A 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.
Thermodynamics and classification of cosmological models in the Horava-Lifshitz theory of gravity
Energy Technology Data Exchange (ETDEWEB)
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.
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
Radiative fluxes are of primary importance in the energy and mass balance of the sea-ice cover. Various parameterizations of the radiative fluxes are studied in a thermodynamic sea-ice model. Model outputs of the surface radiative and heat fluxes and mass balance are compared with observations. The contribution of short-wave radiation is limited to a long part of winter. Therefore, simple schemes are often sufficient. Errors in estimations of the short-wave radiation are due mainly to cloud effects and occasionally to multi-reflection between surface and ice crystals in the air. The long-wave radiation plays an important role in the ice surface heat and mass balance during most part of a winter. The effect of clouds on the accuracy of the simple radiative schemes is critical, which needs further attention. In general, the accuracy of an ice model depends on that of the radiative fluxes.
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.
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.
Models of thermodynamic and transport properties of POE VG68 and R410A/POE VG68 mixture
Institute of Scientific and Technical Information of China (English)
2008-01-01
The thermodynamic properties of a refrigerantoil mixture are the foundation to predict the performance of air-conditioning and refrigeration systems and to evaluate the influence of oil on heat transfer and pressure drop.Models of the thermodynamic and transport properties of POE VG68 and R410A/POE VG68 mixture were provided based on the analysis of state-of-the-art correlations.New models were developed by modifying the coefficients in existing correlations with multiple regression method according to experimental data.The maximum deviation of the predicted values of these models to the experimental data is within 5%.These models can be used for R410A/POE VG68 to obtain accurate and reliable thermodynamic and transport parameters to evaluate the influence of POE VG68 on the performance of an R410A air-conditioning and refrigeration system.
Energy Technology Data Exchange (ETDEWEB)
Li, Yulan; Hu, Shenyang Y.; Sun, Xin; Khaleel, Mohammad A.
2011-06-15
Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubble evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink
The effects of quantum gravity on some thermodynamical quantities
Kamali, A. D.; Shababi, H.; Nozari, K.
2016-10-01
In this paper, using a deformed algebra [X,P] = iℏ/(1 - α2P2) which is originated from various theories of gravity, we study thermodynamical properties of the classical and extreme relativistic gases in canonical ensembles. In this regards, we exactly calculate the modified partition function, Helmholtz free energy, internal energy, entropy, heat capacity and the thermal pressure which conclude to the familiar form of the equation of state for the ideal gas. The advantage of applying this algebra is not only considering all natural cutoffs but also its structure is similar to the other effective quantum gravity models such as polymer, Snyder and noncommutative space-time frameworks. Moreover, after obtaining some thermodynamical quantities including internal energy and entropy, we conclude at high temperature limits due to the decreasing of the number of microstates, these quantities reach to maximal bounds which do not exist in standard cases and it concludes that at the presence of gravity for both micro-canonic and canonic ensembles, the internal energy and the entropy tend to these upper bounds.
Energy Technology Data Exchange (ETDEWEB)
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
Similarity between quantum mechanics and thermodynamics: entropy, temperature, and Carnot cycle.
Abe, Sumiyoshi; Okuyama, Shinji
2011-02-01
The similarity between quantum mechanics and thermodynamics is discussed. It is found that if the Clausius equality is imposed on the Shannon entropy and the analog of the quantity of heat, then the value of the Shannon entropy comes to formally coincide with that of the von Neumann entropy of the canonical density matrix, and pure-state quantum mechanics apparently transmutes into quantum thermodynamics. The corresponding quantum Carnot cycle of a simple two-state model of a particle confined in a one-dimensional infinite potential well is studied, and its efficiency is shown to be identical to the classical one.
Directory of Open Access Journals (Sweden)
Paul Chun
2003-01-01
Full Text Available We have shown in our published work the existence of a thermodynamic switch in biological systems wherein a change of sign in ΔCp°(Treaction leads to a true negative minimum in the Gibbs free energy change of reaction, and hence, a maximum in the related Keq. We have examined 35 pair-wise, sequence-specific hydrophobic interactions over the temperature range of 273–333 K, based on data reported by Nemethy and Scheraga in 1962. A closer look at a single example, the pair-wise hydrophobic interaction of leucine-isoleucine, will demonstrate the significant differences when the data are analyzed using the Nemethy-Scheraga model or treated by the Planck-Benzinger methodology which we have developed. The change in inherent chemical bond energy at 0 K, ΔH°(T0 is 7.53 kcal mol-1 compared with 2.4 kcal mol-1, while ‹ts› is 365 K as compared with 355 K, for the Nemethy-Scheraga and Planck-Benzinger model, respectively. At ‹tm›, the thermal agitation energy is about five times greater than ΔH°(T0 in the Planck-Benzinger model, that is 465 K compared to 497 K in the Nemethy-Scheraga model. The results imply that the negative Gibbs free energy minimum at a well-defined ‹ts›, where TΔS° = 0 at about 355 K, has its origin in the sequence-specific hydrophobic interactions, which are highly dependent on details of molecular structure. The Nemethy-Scheraga model shows no evidence of the thermodynamic molecular switch that we have found to be a universal feature of biological interactions. The Planck-Benzinger method is the best known for evaluating the innate temperature-invariant enthalpy, ΔH°(T0, and provides for better understanding of the heat of reaction for biological molecules.
Energy Technology Data Exchange (ETDEWEB)
Hageman, Sven; Scharge, Tina; Willms, Thomas
2015-07-15
The report on the development of a thermodynamic data base for selected heavy metals covers the description of experimental methods, the thermodynamic model for chromate, the thermodynamic model for dichromate, the thermodynamic model for manganese (II), the thermodynamic model for cobalt, the thermodynamic model for nickel, the thermodynamic model for copper (I), the thermodynamic model for copper(II), the thermodynamic model for mercury (0) and mercury (I), the thermodynamic model for mercury (III), the thermodynamic model for arsenate.
Energy Technology Data Exchange (ETDEWEB)
Huang Mingxin; Rivera-Diaz-del-Castillo, Pedro E J; Zwaag, Sybrand van der [Faculty of Aerospace Engineering, Delft University of Technology, Kluyverweg 1, 2629 HS, Delft (Netherlands); Bouaziz, Olivier, E-mail: mingxin.huang@arcelormittal.com [ArcelorMittal Maizieres, Research and Development, Voie Romaine-BP30320, 57283 Maizieres-les-Metz Cedex (France)
2009-07-15
Based on the theory of irreversible thermodynamics, the present work proposes a dislocation-based model to describe the plastic deformation of FCC metals over wide ranges of strain rates. The stress-strain behaviour and the evolution of the average dislocation density are derived. It is found that there is a transitional strain rate ({approx} 10{sup 4} s{sup -1}) over which the phonon drag effects appear, resulting in a significant increase in the flow stress and the average dislocation density. The model is applied to pure Cu deformed at room temperature and at strain rates ranging from 10{sup -5} to 10{sup 6} s{sup -1} showing good agreement with experimental results.
Thermodynamics of the two-dimensional XY model from functional renormalization
Jakubczyk, Pawel
2016-01-01
We solve the nonperturbative renormalization-group flow equations for the two-dimensional XY model at the truncation level of the (complete) second-order derivative expansion. We compute the thermodynamic properties in the high-temperature phase and compare the non-universal features specific to the XY model with results from Monte Carlo simulations. In particular, we study the position and magnitude of the specific heat peak as a function of temperature. The obtained results compare well with Monte Carlo simulations. We additionally gauge the accuracy of simplified nonperturbative renormalization-group treatments relying on $\\phi^4$-type truncations. Our computation indicates that such an approximation is insufficient in the high-$T$ phase and a correct analysis of the specific heat profile requires account of an infinite number of interaction vertices.
Exact thermodynamics and phase diagram of integrable t-J model with chiral interaction
Tavares, T. S.; Ribeiro, G. A. P.
2016-09-01
We study the phase diagram and finite temperature properties of an integrable generalization of the one-dimensional super-symmetric t-J model containing interactions explicitly breaking parity-time reversal (PT) symmetries. To this purpose, we apply the quantum transfer matrix method which results in a finite set of non-linear integral equations. We obtain numerical solutions to these equations leading to results for thermodynamic quantities as a function of temperature, magnetic field, particle density and staggering parameter. Studying the maxima lines of entropy at low but non zero temperature reveals the phase diagram of the model. There are ten different phases which we may classify in terms of the qualitative behaviour of auxiliary functions, closely related to the dressed energy functions.
FINITE TIME THERMODYNAMIC MODELING AND ANALYSIS FOR AN IRREVERSIBLE ATKINSON CYCLE
Directory of Open Access Journals (Sweden)
Yanlin Ge
2010-01-01
Full Text Available Performance of an air-standard Atkinson cycle is analyzed by using finite-time thermodynamics. The irreversible cycle model which is more close to practice is founded. In this model, the non-linear relation between the specific heats of working fluid and its temperature, the friction loss computed according to the mean velocity of the piston, the internal irreversibility described by using the compression and expansion efficiencies, and heat transfer loss are considered. The relations between the power output and the compression ratio, between the thermal efficiency and the compression ratio, as well as the optimal relation between power output and the efficiency of the cycle are derived by detailed numerical examples. Moreover, the effects of internal irreversibility, heat transfer loss and friction loss on the cycle performance are analyzed. The results obtained in this paper may provide guidelines for the design of practical internal combustion engines.
The Disc-Jet Symbiosis Emerges: Modeling the Emission of Sagittarius A* with Electron Thermodynamics
Ressler, Sean M; Quataert, Eliot; Gammie, Charles F
2016-01-01
We calculate the radiative properties of Sagittarius A* -- spectral energy distribution, variability, and radio-infrared images -- using the first 3D, physically motivated black hole accretion models that directly evolve the electron thermodynamics in general relativistic MHD simulations. These models reproduce the coupled disc-jet structure for the emission favored by previous phenomenological analytic and numerical works. More specifically, we find that the low frequency radio emission is dominated by emission from a polar outflow while the emission above 100 GHz is dominated by the inner region of the accretion disc. The latter produces time variable near infrared (NIR) and X-ray emission, with frequent flaring events (including IR flares without corresponding X-ray flares and IR flares with weak X-ray flares). The photon ring is clearly visible at 230 GHz and 2 microns, which is encouraging for future horizon-scale observations. We also show that anisotropic electron thermal conduction along magnetic fiel...
Donnet, Marcel; Bowen, Paul; Lemaître, Jacques
2009-12-15
Thermodynamic solubility calculations are normally only related to thermodynamic equilibria in solution. In this paper, we extend the use of such solubility calculations to help elucidate possible precipitation reaction pathways during the entire reaction. We also estimate the interfacial energy of particles using only solubility data by a modification of Mersmann's approach. We have carried this out by considering precipitation reactions as a succession of small quasi-equilibrium states. Thus possible equilibrium precipitation pathways can be evaluated by calculating the evolution of surface charge, particle size and/or interfacial energy during the ongoing reaction. The approach includes the use of the Kelvin's law to express the influence of particle size on the solubility constant of precipitates, the use of Nernst's law to calculate surface potentials from solubility calculations and relate this to experimentally measured zeta potentials. Calcium carbonate precipitation and zeta potential measurements of well characterised high purity calcite have been used as a model system to validate the calculated values. The clarification of the change in zeta potential on titration illustrates the power of this approach as a tool for reaction pathway prediction and hence knowledge based tailoring of precipitation reactions.
Energy Technology Data Exchange (ETDEWEB)
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'.
Energy Technology Data Exchange (ETDEWEB)
De Windt, Laurent, E-mail: laurent.dewindt@mines-paristech.fr [MINES ParisTech, PSL Research University, Centre de Géosciences, 35 Rue St-Honoré, 77305 Fontainebleau Cedex (France); Bertron, Alexandra; Larreur-Cayol, Steeves; Escadeillas, Gilles [University of Toulouse, UPS/INSA/LMDC, 135 Av. de Rangueil, 31077 Toulouse Cedex 04 (France)
2015-03-15
Interactions of short-chain organic acids with hydrated cement phases affect structure durability in the agro-food and nuclear waste industries but can also be used to modify cement properties. Most previous studies have been experimental, performed at fixed concentrations and pH, without quantitatively discriminating among polyacidity effects, or complexation and salt precipitation processes. This paper addresses such issues by thermodynamic equilibrium calculations for acetic, citric, oxalic, succinic acids and a simplified hydrated CEM-I. The thermodynamic constants collected from the literature allow the speciation to be modeled over a wide range of pH and concentrations. Citric and oxalic had a stronger chelating effect than acetic acid, while succinic acid was intermediate. Similarly, Ca-citrate and Ca-oxalate salts were more insoluble than Ca-acetate and Ca-succinate salts. Regarding aluminium complexation, hydroxyls, sulfates, and acid competition was highlighted. The exploration of acid mixtures showed the preponderant effect of oxalate and citrate over acetate and succinate.
A Thermodynamic Model of Monovalent Cation Homeostasis in the Yeast Saccharomyces cerevisiae.
Directory of Open Access Journals (Sweden)
Susanne Gerber
2016-01-01
Full Text Available Cationic and heavy metal toxicity is involved in a substantial number of diseases in mammals and crop plants. Therefore, the understanding of tightly regulated transporter activities, as well as conceiving the interplay of regulatory mechanisms, is of substantial interest. A generalized thermodynamic description is developed for the complex interplay of the plasma membrane ion transporters, membrane potential and the consumption of energy for maintaining and restoring specific intracellular cation concentrations. This concept is applied to the homeostasis of cation concentrations in the yeast cells of S. cerevisiae. The thermodynamic approach allows to model passive ion fluxes driven by the electrochemical potential differences, but also primary or secondary active transport processes driven by the inter- play of different ions (symport, antiport or by ATP consumption (ATPases. The model-confronted with experimental data-reproduces the experimentally observed potassium and proton fluxes induced by the external stimuli KCl and glucose. The estimated phenomenological constants combine kinetic parameters and transport coefficients. These are in good agreement with the biological understanding of the transporters thus providing a better understanding of the control exerted by the coupled fluxes. The model predicts the flux of additional ion species, like e.g. chloride, as a potential candidate for counterbalancing positive charges. Furthermore, the effect of a second KCl stimulus is simulated, predicting a reduced cellular response for cells that were first exposed to a high KCl stimulus compared to cells pretreated with a mild KCl stimulus. By describing the generalized forces that are responsible for a given flow, the model provides information and suggestions for new experiments. Furthermore, it can be extended to other systems such as e.g. Candida albicans, or selected plant cells.
A Thermodynamic Model of Monovalent Cation Homeostasis in the Yeast Saccharomyces cerevisiae.
Gerber, Susanne; Fröhlich, Martina; Lichtenberg-Fraté, Hella; Shabala, Sergey; Shabala, Lana; Klipp, Edda
2016-01-01
Cationic and heavy metal toxicity is involved in a substantial number of diseases in mammals and crop plants. Therefore, the understanding of tightly regulated transporter activities, as well as conceiving the interplay of regulatory mechanisms, is of substantial interest. A generalized thermodynamic description is developed for the complex interplay of the plasma membrane ion transporters, membrane potential and the consumption of energy for maintaining and restoring specific intracellular cation concentrations. This concept is applied to the homeostasis of cation concentrations in the yeast cells of S. cerevisiae. The thermodynamic approach allows to model passive ion fluxes driven by the electrochemical potential differences, but also primary or secondary active transport processes driven by the inter- play of different ions (symport, antiport) or by ATP consumption (ATPases). The model-confronted with experimental data-reproduces the experimentally observed potassium and proton fluxes induced by the external stimuli KCl and glucose. The estimated phenomenological constants combine kinetic parameters and transport coefficients. These are in good agreement with the biological understanding of the transporters thus providing a better understanding of the control exerted by the coupled fluxes. The model predicts the flux of additional ion species, like e.g. chloride, as a potential candidate for counterbalancing positive charges. Furthermore, the effect of a second KCl stimulus is simulated, predicting a reduced cellular response for cells that were first exposed to a high KCl stimulus compared to cells pretreated with a mild KCl stimulus. By describing the generalized forces that are responsible for a given flow, the model provides information and suggestions for new experiments. Furthermore, it can be extended to other systems such as e.g. Candida albicans, or selected plant cells.
Thermodynamic properties of rod-like chains: Entropic sampling simulations
Ferreira, L. S.; Jorge, L. N.; Caparica, A. A.; Nascimento, D. A.; Neto, Minos A.; Sousa, J. R.
2016-11-01
In this work, we apply entropic sampling simulations to a three-state model which has exact solutions in the microcanonical and grand-canonical ensembles. We consider N chains placed on an unidimensional lattice, such that each site may assume one of the three states: empty (state 1), with a single molecule energetically null (state 2), and with a single molecule with energy 𝜀 (state 3). Each molecule, which we will treat here as dimers, consists of two monomers connected one to each other by a rod. The thermodynamic properties such as internal energy, densities of dimers and specific heat were obtained as functions of temperature, where the analytic results in the microcanonical and grand-canonical ensembles were successfully confirmed by the entropic sampling simulations.
Computation of bone remodelling after Duracon knee arthroplasty using a thermodynamic-based model.
Bougherara, H; Nazgooei, S; Sayyidmousavi, A; Marsik, F; Marík, I A
2011-07-01
The present study utilizes a recently developed literature model for the bone remodelling process to predict the evolution of bone density following Duracon total knee arthroplasty (TKA). In this model, which is based on chemical kinetics and irreversible thermodynamics, bone is treated as a self-organizing system capable of exchanging matter, energy, and entropy with its surroundings. Unlike previous models in which mechanical loading is regarded as the only stimulus for bone remodelling, the present model establishes a unique coupling between mechanical loading and the chemical reactions involved in the process of bone remodelling. This model was incorporated into the finite element software ANSYS by means of a macro to compute density distribution in distal femoral bone both before and after TKA. Consistent with dual-energy X-ray absorptiometry (DEXA) scans reported in the literature, the results showed that the most severe bone loss occurs in the anterior region of the distal femur and that there is more bone resorption in the lateral than the medial condyle following TKA. Furthermore, the bone density distribution predicted using the present model showed a gradual and uniform pattern and thus a more realistic bone evolution contrary to the strain energy density model, where there is no gradual bone density evolution.
Energy Technology Data Exchange (ETDEWEB)
Venson, Giuliano Gardolinski [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Dept. de Engenharia Mecanica], e-mail: venson@ufmg.br; Barros, Jose Eduardo Mautone; Pereira, Josemar Figueiredo [Centro Federal de Educacao Tecnologica de Minas Gerais (CEFET-MG), Belo Horizonte, MG (Brazil)], e-mail: mautone@des.cefetmg.br, e-mail: josemar_cefet@yahoo.com.br
2006-07-01
This work presents the modeling of a gas microturbine power generator. The microturbine consists in a small thermo-electrical power unit, design for combined heat and power generation. The unit has an electric generator, coaxially connected with a turbocharger, which one is driven by a fuel burner. The system also incorporates an air regenerator, used for pre-heat the combustion air, and a heat exchanger, used for water heating. The objective of the modeling is the attainment of the electrical performance and the operational limits for the microturbine in function of the subsystems operational conditions. The modeling is based on the first law of the thermodynamic, using specific models for each component. In the combustion chamber is used a model that takes the fuel injection properties, as absolute pressure and temperature. A semi-empirical model, based in the modified Euler equation, is used in the turbocharger. In the air regenerator and heat exchanger, the method of mean logarithmic temperature difference is used. Through the modeling of a commercial microturbine, reference values obtained were used in some subsystems of a new microturbine. The results for this new microturbine in development, based in automotive turbochargers, indicate a nominal electrical power of 38 kW with electrical efficiency of 33% and global efficiency of 73%. (author)
Directory of Open Access Journals (Sweden)
Gandova V.
2013-01-01
Full Text Available The thermochemical properties of metals and alloys are essential for the chemists to invent and improve metallurgical and materials’ design processes. However, the properties of multicomponent systems are still scarcely known due to experimental difficulties and the large number of related systems. Thus, the modelling of some thermodynamic properties would be advantageous when experimental data are missing. Considering mentioned facts, geometric models to estimate some thermodynamic properties for the liquid phase of the Ni-Bi-Zn systems. The calculations have been performed in a wide temperature range (1000-2000 K. Ternary interaction parameters for the liquid phase allowing molar Gibbs excess energy calculation have been determined.
Directory of Open Access Journals (Sweden)
Wassim M. Haddad
2014-07-01
Full Text Available Advances in neuroscience have been closely linked to mathematical modeling beginning with the integrate-and-fire model of Lapicque and proceeding through the modeling of the action potential by Hodgkin and Huxley to the current era. The fundamental building block of the central nervous system, the neuron, may be thought of as a dynamic element that is “excitable”, and can generate a pulse or spike whenever the electrochemical potential across the cell membrane of the neuron exceeds a threshold. A key application of nonlinear dynamical systems theory to the neurosciences is to study phenomena of the central nervous system that exhibit nearly discontinuous transitions between macroscopic states. A very challenging and clinically important problem exhibiting this phenomenon is the induction of general anesthesia. In any specific patient, the transition from consciousness to unconsciousness as the concentration of anesthetic drugs increases is very sharp, resembling a thermodynamic phase transition. This paper focuses on multistability theory for continuous and discontinuous dynamical systems having a set of multiple isolated equilibria and/or a continuum of equilibria. Multistability is the property whereby the solutions of a dynamical system can alternate between two or more mutually exclusive Lyapunov stable and convergent equilibrium states under asymptotically slowly changing inputs or system parameters. In this paper, we extend the theory of multistability to continuous, discontinuous, and stochastic nonlinear dynamical systems. In particular, Lyapunov-based tests for multistability and synchronization of dynamical systems with continuously differentiable and absolutely continuous flows are established. The results are then applied to excitatory and inhibitory biological neuronal networks to explain the underlying mechanism of action for anesthesia and consciousness from a multistable dynamical system perspective, thereby providing a
Canonical quantization of constrained systems
Energy Technology Data Exchange (ETDEWEB)
Bouzas, A.; Epele, L.N.; Fanchiotti, H.; Canal, C.A.G. (Laboratorio de Fisica Teorica, Departamento de Fisica, Universidad Nacional de La Plata, Casilla de Correo No. 67, 1900 La Plata, Argentina (AR))
1990-07-01
The consideration of first-class constraints together with gauge conditions as a set of second-class constraints in a given system is shown to be incorrect when carrying out its canonical quantization.
Non-Canonical Phase-Space Noncommutativity and the Kantowski-Sachs singularity for Black Holes
Bastos, Catarina; Dias, Nuno Costa; Prata, João Nuno
2010-01-01
We consider a cosmological model based upon a non-canonical noncommutative extension of the Heisenberg-Weyl algebra to address the thermodynamical stability and the singularity problem of both the Schwarzschild and the Kantowski-Sachs black holes. The interior of the black hole is modelled by a noncommutative extension of the Wheeler-DeWitt equation. We compute the temperature and entropy of a Kantowski-Sachs black hole and compare our results with the Hawking values. Again, the noncommutativity in the momenta sector allows us to have a minimum in the potential, which is relevant in order to apply the Feynman-Hibbs procedure. For Kantowski-Sachs black holes, the same model is shown to generate a non-unitary dynamics, predicting vanishing total probability in the neighborhood of the singularity. This result effectively regularizes the Kantowski-Sachs singularity and generalizes a similar result, previously obtained for the case of Schwarzschild black hole.
Energy Technology Data Exchange (ETDEWEB)
Bencze, L., E-mail: bencze@chem.elte.hu [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Eötvös Loránd University, Dept. of Physical Chemistry, H-1117 Budapest, Pázmány Péter sétány 1/A (Hungary); Henriques, D. [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Motalov, V. [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Department of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky av.7, 153000 Ivanovo (Russian Federation); Markus, T. [Institute for Energy and Climate Research (IEK-2), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany)
2014-09-01
Highlights: • The experimental KEMS data fit well with the Redlich–Kister sub-regular solution model applied to Li–Sn melt. • The Redlich–Kister binary interaction L-parameters of the Li–Sn melt were provided in this work. • The experimental KEMS data fit well with the ideally associated mixture model, too. • The quantitative associate composition of the Li–Sn melt was given. • The thermodynamic properties of the associate-forming reactions were also provided. - Abstract: The mixing thermodynamic properties of liquid Li–Sn system, determined previously by Knudsen effusion mass spectrometry (KEMS), were successfully fitted to both Redlich–Kister (RK) sub-regular mixture and ideally associated mixture (IAMT) models. The RK binary interaction L parameters, as a function of temperature in the CALPHAD-type functional form, were obtained as follows: L{sup (0)}=-(108580±0.00171)+(16.4±1.6·10{sup -5})·T+(1.96496·10{sup -9}±2.03133·10{sup -6}) ·T·ln(T) L{sup (1)}=-(96600±4700)+(3.3±43.0)·T+(4.4±5.6)·T·ln(T) L{sup (2)}=-(64670±190)-(44.4±1.7)·T+(8.44±0.22)·T·ln(T) L{sup (3)}=-(20900±1500)-(29±14)·T+(4.3±1.8)·T·ln(T) The former literature data provided only qualitative information on possible liquid associates but no quantitative associate composition was given as a function of the sample composition and temperature. The experimental KEMS data in the composition range X{sub Li} = 0 to ∼0.7 fit well with the Li(l) + Sn(l) + LiSn(l) + LiSn{sub 2}(l) + Li{sub 2}Sn(l) associate model. At X{sub Li} > 0.7 no associate variations – including further associate variants such as Li{sub 4}Sn(l) etc. – could be fitted to the KEMS data. Nevertheless, in this work the Li(l) + Sn(l) + LiSn(l) + LiSn{sub 2}(l) + Li{sub 2}Sn(l) + Li{sub 4}Sn(l) + Li{sub 9}Sn(l) associate model was successfully fitted to the thermodynamic data of a selected literature study over the complete composition range. The thermodynamic data of the associate
Molecular Thermodynamic Model for Polyelectrolyte Solutions with Added Salts%含盐聚电解质溶液的分子热力学模型
Institute of Scientific and Technical Information of China (English)
张波; 蔡钧; 刘洪来; 胡英
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.
Directory of Open Access Journals (Sweden)
O.Ya.Farenyuk
2006-01-01
Full Text Available The pseudospin-electron model with tunneling splitting of levels is considered. Generalization of dynamic mean-field method for systems with correlated hopping was applied to the investigation of the model. Electron spectra, electron concentrations, average values of pseudospins and grand canonical potential were calculated within the alloy-analogy approximation. Electron spectrum and dependencies of the electron concentrations on chemical potential were obtained. It was shown that in the alloy-analogy approximation, the model possesses the first order phase transition to ferromagnetic state with the change of chemical potential and the second order phase transition with the change of temperature.
Qi, Weihong
2016-09-20
Conventional thermodynamics for bulk substances encounters challenges when one considers materials on the nanometer scale. Quantities such as entropy, enthalpy, free energy, melting temperature, ordering temperature, Debye temperature, and specific heat no longer remain constant but change with the crystal dimension, size, and morphology. Often, one phenomenon is associated with a variety of theories from different perspectives. Still, a model that can reconcile the size and shape dependence of the thermal properties of the nanoscaled substances remains one of the goals of nanoscience and nanotechnology. This Account highlights the nanoscopic thermodynamics for nanoparticles, nanowires, and nanofilms, with particular emphasis on the bond energy model. The central idea is that the atomic cohesive energy determines the thermodynamic performance of a substance and the cohesive energy varies with the atomic coordination environment. It is the cohesive energy difference between the core and the shell that dictates the nanoscopic thermodynamics. This bond energy model rationalizes the following: (i) how the surface dangling bonds depress the melting temperature, entropy, and enthalpy; (ii) how the order-disorder transition of the nanoparticles depends on particle size and how their stability may vary when they are embedded in an appropriate matrix; (iii) predictions of the existence of face-centered cubic structures of Ti, Zr, and Hf at small size; (iv) how two elements that are immiscible in the bulk can form an alloy on the nanoscale, where the critical size can be predicted. The model has enabled us to reproduce the size and shape dependence of a number of physical properties, such as melting temperature, melting entropy, melting enthalpy, ordering temperature, Gibbs free energy, and formation heat, among others, for materials such as Pd, Au, Ag, Cu, Ni, Sn, Pb, In, Bi, Al, Ti, Zr, Hf, In-Al, Ag-Ni, Co-Pt, Cu-Ag, Cu-Ni, Au-Ni, Ag-Pt, and Au-Pt on the nanometer scale
Meteorites and the RNA World: A Thermodynamic Model of Nucleobase Synthesis within Planetesimals
Pearce, Ben K D
2016-01-01
The possible meteorite parent body origin of Earth's pregenetic nucleobases is substantiated by the guanine (G), adenine (A) and uracil (U) measured in various meteorites. Cytosine (C) and thymine (T) however are absent in meteorites, making the emergence of a RNA and later RNA/DNA/protein world problematic. We investigate the meteorite parent body (planetesimal) origin of all nucleobases by computationally modeling 18 reactions that potentially contribute to nucleobase formation in such environments. Out of this list, we identify the two most important reactions for each nucleobase and find that these involve small molecules such as HCN, CO, NH3, and water that ultimately arise from the protoplanetary disks in which planetesimals are built. The primary result of this study is that cytosine is unlikely to persist within meteorite parent bodies due to aqueous deamination. Thymine has a thermodynamically favourable reaction pathway from uracil, formaldehyde and formic acid, but likely did not persist within pla...
Design and off-design thermodynamic model of a gas turbine for performance prediction
Energy Technology Data Exchange (ETDEWEB)
Monteiro, Ulisses A. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia (COPPE). Lab. de Ensaios de Modelos de Engenharia (LEME)]. E-mail: ulisses@peno.coppe.ufrj.br; Belchior, Carlos Rodrigues Pereira [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Coordenacao dos Programas de Pos-Graduacao de Engenharia (COPPE). Lab. de Maquinas Termicas (LMT)]. E-mail: belchior@peno.coppe.ufrj.br
2008-07-01
There are some types of faults that do not leave 'signatures' in the vibration spectrum of a gas turbine. These faults can only be detected by other analysis techniques. One of these techniques is the gas turbine performance analysis or gas path analysis which relates the efficiency, mass flow, temperature, pressure, fuel consumption and power to the gas turbine faults. In this paper the methodology used in the development of a thermodynamic model that simulates the design and off-design operation of a gas turbine with a free power turbine will be presented. The results obtained are used to predict the gas turbine performance in both design and off-design operation point, and also to simulate some types of faults. (author)
Institute of Scientific and Technical Information of China (English)
CHENG Yan; TU Ya-Jing; ZENG Zhao-Yi; GOU Qing-Quan
2008-01-01
Shell model molecular dynamic simulation with interatomic pair potential is utilized to investigate the elastic and thermodynamic properties of gallium nitride with hexagonal wurtzite structure (w-GaN) at high pressure. The calculated elastic constants Cij at zero pressure and 300 K agree well with the experimental data and other calculated values. Meanwhile, the dependences of the relative volume V/Vo, elastic constants Cij, entropy S, enthalpy H, and heat capacities Cv and Cp on pressure are successfully obtained. From the elastic constants obtained, we also calculate the shear modulus G, bulk modulus B, Young's modulus E, Poisson's ratio v, Debye temperature ΘD, and shear anisotropic factor Ashear on pressures.
Zhu, Qi-zhi; Shao, Jian-fu; Kondo, Djimedo
2008-04-01
In the present Note, we present a discrete thermodynamic approach for modeling coupled anisotropic plastic flow and damage evolution in geomaterials. The basic idea is to extend the widely-used isotropic coupled elastoplastic damage formulation to the case with induced anisotropy using a discrete approach. The total plastic strain is considered as the consequence of frictional sliding in weak sliding planes randomly distributed in the elastic solid matrix. The effective elastic tensor of damaged material is determined using damage variable associated with each family of weak sliding planes. An example of application is shown for a typical semi-brittle rock. To cite this article: Q.-Z. Zhu et al., C. R. Mecanique 336 (2008).
Thermodynamics and dynamical properties of the KH2PO4 type ferroelectric compounds. A unified model
Directory of Open Access Journals (Sweden)
R.R. Levitskii
2009-01-01
Full Text Available Within the framework of the proposed unified proton ordering model for the ferroelectric compounds of the KH2PO4 family, in the four-particle cluster approximation for the short-range interactions and mean field approximation for the long-range interactions, we calculate thermodynamic and longitudinal dynamic characteristics of the KD2PO4 type ferroelectrics and ND4D2PO4 type antiferroelectrics. Calculations for partially deuterated K(H1-xDx2PO4 type ferroelectrics and N(H1-xDx4(H1-xDx2PO4 type antiferroelectrics are performed within the mean crystal approximation. It is shown that at the proper choice of the theory parameters, a good quantitative description of experimental data for the KH2PO4 family crystals is obtained.
The Use of VMD Data/Model to Test Different Thermodynamic Models for Vapour-Liquid Equilibrium
DEFF Research Database (Denmark)
Abildskov, Jens; Azquierdo-Gil, M.A.; Jonsson, Gunnar Eigil
2004-01-01
Vacuum membrane distillation (VMD) has been studied as a separation process to remove volatile organic compounds from aqueous streams. A vapour pressure difference across a microporous hydrophobic membrane is the driving force for the mass transport through the membrane pores (this transport take...... values; membrane type: PTFE/PP/PVDF; feed flow rate; feed temperature. A comparison is made between different thermodynamic models for calculating the vapour-liquid equilibrium at the membrane/pore interface. (C) 2004 Elsevier B.V. All rights reserved....
Stochastic Thermodynamics of Learning
Goldt, Sebastian; Seifert, Udo
2017-01-01
Virtually every organism gathers information about its noisy environment and builds models from those data, mostly using neural networks. Here, we use stochastic thermodynamics to analyze the learning of a classification rule by a neural network. We show that the information acquired by the network is bounded by the thermodynamic cost of learning and introduce a learning efficiency η ≤1 . We discuss the conditions for optimal learning and analyze Hebbian learning in the thermodynamic limit.
Stochastic Thermodynamics of Learning
Goldt, Sebastian
2016-01-01
Virtually every organism gathers information about its noisy environment and builds models from that data, mostly using neural networks. Here, we use stochastic thermodynamics to analyse the learning of a classification rule by a neural network. We show that the information acquired by the network is bounded by the thermodynamic cost of learning and introduce a learning efficiency $\\eta\\le1$. We discuss the conditions for optimal learning and analyse Hebbian learning in the thermodynamic limit.
Model uncertainties of local-thermodynamic-equilibrium K-shell spectroscopy
Nagayama, T.; Bailey, J. E.; Mancini, R. C.; Iglesias, C. A.; Hansen, S. B.; Blancard, C.; Chung, H. K.; Colgan, J.; Cosse, Ph.; Faussurier, G.; Florido, R.; Fontes, C. J.; Gilleron, F.; Golovkin, I. E.; Kilcrease, D. P.; Loisel, G.; MacFarlane, J. J.; Pain, J.-C.; Rochau, G. A.; Sherrill, M. E.; Lee, R. W.
2016-09-01
Local-thermodynamic-equilibrium (LTE) K-shell spectroscopy is a common tool to diagnose electron density, ne, and electron temperature, Te, of high-energy-density (HED) plasmas. Knowing the accuracy of such diagnostics is important to provide quantitative conclusions of many HED-plasma research efforts. For example, Fe opacities were recently measured at multiple conditions at the Sandia National Laboratories Z machine (Bailey et al., 2015), showing significant disagreement with modeled opacities. Since the plasma conditions were measured using K-shell spectroscopy of tracer Mg (Nagayama et al., 2014), one concern is the accuracy of the inferred Fe conditions. In this article, we investigate the K-shell spectroscopy model uncertainties by analyzing the Mg spectra computed with 11 different models at the same conditions. We find that the inferred conditions differ by ±20-30% in ne and ±2-4% in Te depending on the choice of spectral model. Also, we find that half of the Te uncertainty comes from ne uncertainty. To refine the accuracy of the K-shell spectroscopy, it is important to scrutinize and experimentally validate line-shape theory. We investigate the impact of the inferred ne and Te model uncertainty on the Fe opacity measurements. Its impact is small and does not explain the reported discrepancies.
Energy Technology Data Exchange (ETDEWEB)
Nichols, Todd Travis; Taylor, Dean Dalton
2002-07-01
A status is presented of the development during FY2002 of a database for physical properties models for the simulation of the treatment of Sodium-Bearing Waste (SBW) at the Idaho National Engineering and Environmental Laboratory. An activity coefficient model is needed for concentrated, aqueous, multi-electrolyte solutions that can be used by process design practitioners. Reasonable first-order estimates of activity coefficients in the relevant media are needed rather than an incremental improvement in theoretical approaches which are not usable by practitioners. A comparison of the Electrolyte Non-Random Two-Liquid (ENRTL) and Pitzer ion-interaction models for the thermodynamic representation of SBW is presented. It is concluded that Pitzer's model is superior to ENRTL in modeling treatment processes for SBW. The applicability of the Pitzer treatment to high concentrations of pertinent species and to the determination of solubilities and chemical equilibria is addressed. Alternate values of Pitzer parameters for HCl, H2SO4, and HNO3 are proposed, applicable up to 16m, and 12m, respectively. Partial validation of the implementation of Pitzer's treatment within the commercial process simulator ASPEN Plus was performed.
Energy Technology Data Exchange (ETDEWEB)
Nichols, T.T.; Taylor, D.D.
2002-07-18
A status is presented of the development during FY2002 of a database for physical properties models for the simulation of the treatment of Sodium-Bearing Waste (SBW) at the Idaho National Engineering and Environmental Laboratory. An activity coefficient model is needed for concentrated, aqueous, multi-electrolyte solutions that can be used by process design practitioners. Reasonable first-order estimates of activity coefficients in the relevant media are needed rather than an incremental improvement in theoretical approaches which are not usable by practitioners. A comparison of the Electrolyte Non-Random Two-Liquid (ENRTL) and Pitzer ion-interaction models for the thermodynamic representation of SBW is presented. It is concluded that Pitzer's model is superior to ENRTL in modeling treatment processes for SBW. The applicability of the Pitzer treatment to high concentrations of pertinent species and to the determination of solubilities and chemical equilibria is addressed. Alternate values of Pitzer parameters for HCl, H2SO4, and HNO3 are proposed, applicable up to 16m, and 12m, respectively. Partial validation of the implementation of Pitzer's treatment within the commercial process simulator ASPEN Plus was performed.
Thermodynamics of rotating black holes and black rings: phase transitions and thermodynamic volume
Altamirano, Natacha; Mann, Robert B; Sherkatghanad, Zeinab
2014-01-01
In this review we summarize, expand, and set in context recent developments on the thermodynamics of black holes in extended phase space, where the cosmological constant is interpreted as thermodynamic pressure and treated as a thermodynamic variable in its own right. We specifically consider the thermodynamics of higher-dimensional rotating asymptotically flat and AdS black holes and black rings in a canonical (fixed angular momentum) ensemble. We plot the associated thermodynamic potential-the Gibbs free energy-and study its behaviour to uncover possible thermodynamic phase transitions in these black hole spacetimes. We show that the multiply-rotating Kerr-AdS black holes exhibit a rich set of interesting thermodynamic phenomena analogous to the "every day thermodynamics" of simple substances, such as reentrant phase transitions of multicomponent liquids, multiple first-order solid/liquid/gas phase transitions, and liquid/gas phase transitions of the Van der Waals type. Furthermore, the reentrant phase tran...
Baby Skyrmions stabilized by canonical quantization
Energy Technology Data Exchange (ETDEWEB)
Acus, A.; Norvaisas, E. [Vilnius University, Institute of Theoretical Physics and Astronomy, Gostauto 12, Vilnius 01108 (Lithuania); Shnir, Ya., E-mail: shnir@maths.tcd.i [School of Theoretical Physics - DIAS, 10 Burlington Road, Dublin 4 (Ireland); Institute of Physics, Jagiellonian University, Krakow (Poland)
2009-11-23
We analyse the effect of the canonical quantization of the rotational mode of the O(3)sigma-model which includes the Skyrme term. Numerical evidence is presented that the quantum correction to the mass of the rotationally-invariant charge n=1,2 configurations may stabilize the solution even in the limit of vanishing potential. The corresponding range of values of the parameters is discussed.
Baby Skyrmions stabilized by canonical quantization
Acus, A; Shnir, Ya
2009-01-01
We analyse the effect of the canonical quantization of the rotational mode of the O(3) $\\sigma$-model which includes the Skyrme term. Numerical evidence is presented that the quantum correction to the mass of the rotationally-invariant charge $n=1,2$ configurations may stabilize the solution even in the limit of vanishing potential. The corresponding range of values of the parameters is discussed.
Il Canone Linguistico Boccacciano, Non Senza Dissenso
Directory of Open Access Journals (Sweden)
Cecilia Casini
2015-06-01
Full Text Available Author of prose’s greatest masterpiece of medieval literature in the vernacular, Giovanni Boccaccio was crucial to defining the Italian language canon, especially since Pietro Bembo proposed its coding in the sixteenth century. Not without controversy, however, since shortly after the publication of Prose Della Volgar Language, Bembo presents the first contrasting theories that support the linguistic model presented by Machiavelli
Institute of Scientific and Technical Information of China (English)
CHENG Bin; Timo Vihma; ZHANG Zhan-hai; LI Zhi-jun; WU Hui-ding
2008-01-01
Evolution of the Arctic sea ice and its snow cover during the SHEBA year were simulated by applying a high-resolution thermodynamic snow/ice model (HIGHTSI). Attention was paid to the impact of albedo on snow and sea ice mass balance, effect of snow on total ice mass balance, and the model vertical resolution.The SHEBA annual simulation was made applying the best possible external forcing data set created by the Sea Ice Model Intercomparison Project. The HIGHTSI control run reasonably reproduced the observed snow and ice thickness. A number of albedo schemes were incorporated into HIGHTSI to study the feedhack processes between the albedo and snow and ice thickness. The snow thickness turned out to be an essential variable in the albedo parametetization. Albedo schemes dependent on the surface temperature were liable to excessive positive feedback effects generated by errors in the modelled surface temperature. The superimposed ice formation should be taken into account for the annual Arctic sea ice mass balance.
Modeling the Jovian subnebula: I - Thermodynamical conditions and migration of proto-satellites
Alibert, Y; Benz, W; Alibert, Yann; Mousis, Olivier; Benz, Willy
2005-01-01
We have developed an evolutionary turbulent model of the Jovian subnebula consistent with the extended core accretion formation models of Jupiter described by Alibert et al. (2005b) and derived from Alibert et al. (2004,2005a). This model takes into account the vertical structure of the subnebula, as well as the evolution of the surface density as given by an $\\alpha$-disk model and is used to calculate the thermodynamical conditions in the subdisk, for different values of the viscosity parameter. We show that the Jovian subnebula evolves in two different phases during its lifetime. In the first phase, the subnebula is fed through its outer edge by the solar nebula as long as it has not been dissipated. In the second phase, the solar nebula has disappeared and the Jovian subdisk expands and gradually clears with time as Jupiter accretes the remaining material. We also demonstrate that early generations of satellites formed during the beginning of the first phase of the subnebula cannot survive in this environ...
Improved thermodynamic modelling of the no-vent fill process and correlation with experimental data
Taylor, W. J.; Chato, D. J.
1991-06-01
The United States plans to establish a permanent manned presence in space and to explore the Solar System have created the need to efficiently handle large quantities of subcritical cryogenic fluids, particularly propellants such as liquid hydrogen and liquid oxygen, in low- to zero-gravity environments. One of the key technologies to be developed for fluid handling is the ability to transfer the cryogens between storage and spacecraft tanks. The no-vent fill method has been identified as one way to perform this transfer. In order to understand how to apply this method, a model of the no-vent fill process is being developed and correlated with experimental data. The verified models then can be used to design and analyze configurations for tankage and subcritical fluid depots. This paper discusses the development of an improved macroscopic thermodynamic model of the no-vent fill process and correlates the analytical results from the computer program implementation of the model with experimental results for two different test tanks at NASA Lewis Research Center.
Development of a Gas Dynamic and Thermodynamic Simulation Model of the Lontra Blade Compressor™
Karlovsky, Jerome
2015-08-01
The Lontra Blade Compressor™ is a patented double acting, internally compressing, positive displacement rotary compressor of innovative design. The Blade Compressor is in production for waste-water treatment, and will soon be launched for a range of applications at higher pressure ratios. In order to aid the design and development process, a thermodynamic and gas dynamic simulation program has been written in house. The software has been successfully used to optimise geometries and running conditions of current designs, and is also being used to evaluate future designs for different applications and markets. The simulation code has three main elements. A positive displacement chamber model, a leakage model and a gas dynamic model to simulate gas flow through ports and to track pressure waves in the inlet and outlet pipes. All three of these models are interlinked in order to track mass and energy flows within the system. A correlation study has been carried out to verify the software. The main correlation markers used were mass flow, chamber pressure, pressure wave tracking in the outlet pipe, and volumetric efficiency. It will be shown that excellent correlation has been achieved between measured and simulated data. Mass flow predictions were to within 2% of measured data, and the timings and magnitudes of all major gas dynamic effects were well replicated. The simulation will be further developed in the near future to help with the optimisation of exhaust and inlet silencers.
Directory of Open Access Journals (Sweden)
Cristian F. Costa
2016-06-01
Full Text Available ABSTRACT Jabuticaba is a fruit native of Brazil and, besides containing many nutritional qualities, it also has a good field for use in products such as flour for cakes and biscuits, juice, liqueur, jelly and others. This study aimed to model the drying kinetics and determine the thermodynamic properties of jabuticaba peel at different drying air temperatures. Ripe fruits of jabuticaba (Myrciaria jaboticaba were collected and pulped manually. Drying was carried out in a forced-air circulation oven with a flow of 5.6 m s-1 at temperatures of 40, 50, 60 and 70 °C. Six mathematical models commonly used to represent the drying process of agricultural products were fitted to the experimental data. The Arrhenius model was used to represent the drying constant as a function of temperature. The Midilli model showed the best fit to the experimental data of drying. The drying constant increased with the increment in drying temperature and promoted an activation energy of 37.29 kJ mol-1. Enthalpy and Gibbs free energy decreased with the increase in drying temperature, while entropy decreased and was negative.
A thermodynamic model of the Z-phase Cr(V, Nb)N
DEFF Research Database (Denmark)
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......-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....... 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...
Thermodynamics of black plane solution
Rodrigues, Manuel E; Houndjo, Stéphane J M
2012-01-01
We obtain a new phantom black plane solution in 4D of the Einstein-Maxwell theory coupled with a cosmological constant. We analyse their basic properties and obtain the extensive and intensive thermodynamic variables, as well as the specific heat and the first law. Through the specific heat and the so-called geometric methods, we analyse in detail their thermodynamic properties, the extreme and phase transition limits, as well as the local and global stabilities of the system. The normal case is shown with an extreme limit and the phantom one with a phase transition only for null mass. The systems present local and global stabilities for certain values of the entropy density with respect to the electric charge, for the canonical and grand canonical ensembles.
Thermodynamics of black plane solution
Rodrigues, Manuel E.; Jardim, Deborah F.; Houndjo, Stéphane J. M.; Myrzakulov, Ratbay
2013-11-01
We obtain a new phantom black plane solution in D of the Einstein-Maxwell theory coupled with a cosmological constant. We analyse their basic properties, as well as its causal structure, and obtain the extensive and intensive thermodynamic variables, as well as the specific heat and the first law. Through the specific heat and the so-called geometric methods, we analyse in detail their thermodynamic properties, the extreme and phase transition limits, as well as the local and global stabilities of the system. The normal case is shown with an extreme limit and the phantom one with a phase transition only for null mass, which is physically inaccessible. The systems present local and global stabilities for certain values of the entropy density with respect to the electric charge, for the canonical and grand canonical ensembles.
Im, Maesoon; Im, Hwon; Lee, Joo-Hyung; Yoon, Jun-Bo; Choi, Yang-Kyu
2010-11-16
A polydimethylsiloxane (PDMS) elastomer surface with perfectly ordered microstructures having an inverse-trapezoidal cross-sectional profile (simply PDMS trapezoids) showed superhydrophobic and transparent characteristics under visible light as reported in our previous work. The addition of a fluoropolymer (Teflon) coating enhances both features and provides oleophobicity. This paper focuses on the analytical modeling of the fabricated PDMS trapezoids structure and thermodynamic analysis based on the Gibbs free energy analysis. Additionally, the wetting characteristics of the fabricated PDMS trapezoids surface before and after the application of the Teflon coating are analytically explained. The Gibbs free energy analysis reveals that, due to the Teflon coating, the Cassie-Baxter state becomes energetically more favorable than the Wenzel state and the contact angle difference between the Cassie-Baxter state and the Wenzel state decreases. These two findings support the robustness of the superhydrophobicity of the fabricated Teflon-coated PDMS trapezoids. This is then verified via the impinging test of a water droplet at a high speed. The dependencies of the design parameters in the PDMS trapezoids on the hydrophobicity are also comprehensively studied through a thermodynamic analysis. Geometrical dependency on the hydrophobicity shows that overhang microstructures do not have a significant influence on the hydrophobicity. In contrast, the intrinsic contact angle of the structural material is most important in determining the apparent contact angle. On the other hand, the experimental results showed that the side angles of the overhangs are critical not for the hydrophobic but for the oleophobic property with liquids of a low surface tension. Understanding of design parameters in the PDMS trapezoids surface gives more information for implementation of superhydrophobic surfaces.
Thermodynamic modeling using BINGO-ANTIDOTE: A new strategy to investigate metamorphic rocks
Lanari, Pierre; Duesterhoeft, Erik
2016-04-01
BINGO-ANTIDOTE is a new program, combing the achievements of the two petrological software packages XMAPTOOLS[1] and THERIAK-DOMINO[2]. XMAPTOOLS affords information about compositional zoning in mineral and local bulk composition of domains at the thin sections scale. THERIAK-DOMINO calculates equilibrium phase assemblages from given bulk rock composition, temperature T and pressure P. Primarily BINGO-ANTIDOTE can be described as an inverse THERIAK-DOMINO, because it uses the information provided by XMAPTOOLS to calculate the probable P-T equilibrium conditions of metamorphic rocks. Consequently, the introduced program combines the strengths of forward Gibbs free energy minimization models with the intuitive output of inverse thermobarometry models. In order to get "best" P-T equilibrium conditions of a metamorphic rock sample and thus estimating the degree of agreement between the observed and calculated mineral assemblage, it is critical to define a reliable scoring strategy. BINGO uses the THERIAKD ADD-ON[3] (Duesterhoeft and de Capitani, 2013) and is a flexible model scorer with 3+1 evaluation criteria. These criteria are the statistical agreement between the observed and calculated mineral-assemblage, -proportions (vol%) and -composition (mol). Additionally, a total likelihood, consisting of the first three criteria, allows the user an evaluation of the most probable equilibrium P-T condition. ANTIDOTE is an interactive user interface, displaying the 3+1 evaluation criteria as probability P-T-maps. It can be used with and without XMAPTOOLS. As a stand-alone program, the user is able to give the program macroscopic observations (i.e., mineral names and proportions), which ANTIDOTE converts to a readable BINGO input. In this manner, the use of BINGO-ANTIDOTE opens up thermodynamics to students and people with only a basic knowledge of phase diagrams and thermodynamic modeling techniques. This presentation introduces BINGO-ANTIDOTE and includes typical examples
Konrad-Schmolke, M.; Schildhauer, H.
2013-12-01
Growth and chemical composition of garnet in metamorphic rocks excellently reflect thermodynamic as well kinetic properties of the host rock during garnet growth. This valuable information can be extracted from preserved compositional growth zoning patterns in garnet. However, metamorphic rocks often contain multiple garnet generations that commonly develop as corona textures with distinct compositional core-overgrowth features. This circumstance can lead to a misinterpretation of information extracted from such grains if the age- and metamorphic relations between different garnet generations are unclear. Especially garnets from high-pressure (HP) and ultra high-pressure (UHP) rocks often preserve textures that show multiple growth stages reflected in core-overgrowth differences both in main and trace element composition and in the inclusion assemblage. Distinct growth zones often have sharp boundaries with strong compositional gradients and/or inclusion- and trace-element-enriched zones. Such growth patterns indicate episodic garnet growth as well as growth interruptions during the garnet evolution. A quantitative understanding of these distinct growth pulses enables the relationship between reaction path, age determinations in spatially controlled garnet domains or temperature-time constraints to be fully characterised. In this study we apply thermodynamic forward models to simulate garnet growth along a series of HP and UHP P-T paths, representative for subducted oceanic crust. We study garnet growth in different basaltic rock compositions and under different element fractionation scenarios in order to detect path-dependent P-T regions of limited or ceased garnet growth. Modeled data along P-T trajectories involving fractional crystallisation are assembled in P-T diagrams reflecting garnet growth in a changing bulk rock composition. Our models show that in all investigated rock compositions garnet growth along most P-T trajectories is discontinuous, pulse
Deformed Special Relativity in a Canonical Framework
Ghosh, S; Ghosh, Subir; Pal, Probir
2007-01-01
In this paper we have studied the nature of kinematical and dynamical laws in $\\kappa $-Minkowski spacetime from a new perspective: the canonical phase space approach. We have introduced a new form of $\\kappa$-Minkowski phase space algebra from which we recover the $\\kappa$-extended finite Lorentz transformations derived in \\cite{kim}. This is a particular form of a Deformed Special Relativity model that admits a modified energy-momentum dispersion law as well as noncommutative $\\kappa$-Minkowski phase space. We show that this system can be completely mapped to a set of phase space variables that obey canonical (and {\\it{not}} $\\kappa$-Minkowski) phase space algebra and Special Relativity Lorentz transformation (and {\\it{not}} $\\kappa$-extended Lorentz transformation). We demonstrate the usefulness and simplicity of this approach through a number of applications both in classical and quantum mechanics. We also construct a Lagrangian for the $\\kappa$-particle.
Thermodynamically Consistent Algorithms for the Solution of Phase-Field Models
Vignal, Philippe
2016-02-11
Phase-field models are emerging as a promising strategy to simulate interfacial phenomena. Rather than tracking interfaces explicitly as done in sharp interface descriptions, these models use a diffuse order parameter to monitor interfaces implicitly. This implicit description, as well as solid physical and mathematical footings, allow phase-field models to overcome problems found by predecessors. Nonetheless, the method has significant drawbacks. The phase-field framework relies on the solution of high-order, nonlinear partial differential equations. Solving these equations entails a considerable computational cost, so finding efficient strategies to handle them is important. Also, standard discretization strategies can many times lead to incorrect solutions. This happens because, for numerical solutions to phase-field equations to be valid, physical conditions such as mass conservation and free energy monotonicity need to be guaranteed. In this work, we focus on the development of thermodynamically consistent algorithms for time integration of phase-field models. The first part of this thesis focuses on an energy-stable numerical strategy developed for the phase-field crystal equation. This model was put forward to model microstructure evolution. The algorithm developed conserves, guarantees energy stability and is second order accurate in time. The second part of the thesis presents two numerical schemes that generalize literature regarding energy-stable methods for conserved and non-conserved phase-field models. The time discretization strategies can conserve mass if needed, are energy-stable, and second order accurate in time. We also develop an adaptive time-stepping strategy, which can be applied to any second-order accurate scheme. This time-adaptive strategy relies on a backward approximation to give an accurate error estimator. The spatial discretization, in both parts, relies on a mixed finite element formulation and isogeometric analysis. The codes are
Mirani, Mohammad Reza; Rahimpour, Farshad
2015-11-27
Hydrophobic interaction chromatography (HIC) is a useful method for isolation and purification of macromolecules. HIC separates proteins on the basis of surface hydrophobicity while generally retaining the activity of proteins. Aqueous mobile phases with high salt concentrations are often used to adsorb the proteins on a mildly hydrophobic support. In this research, the thermodynamic model of Chen and Sun, which predicts the adsorption isotherms of protein in presence of different type of salts, was modified by substitution the protein and salt activities in the mobile phase instead of their concentrations. In addition, model was examined for studying the adsorption of BSA, HSA, α-lactalbumin and Trypsinogen on different sepharose gels. The model parameters of Chen and Sun are adsorption equilibrium constant (KP), protein dehydration equilibrium constant (Ks), salt coefficient (α) and number of ligand binding (n). By substitution activity instead of salt and protein concentration, two other parameters (c1 and As), which related to the activity coefficients, are added to the model. The parameters of this nonlinear model are calculated by genetic algorithm (GA). The maximum average absolute percentage deviation (AAD) for the data which are obtained from the adsorption isotherm of BSA on phenyl sepharose gel, in the presence of different concentration of NaCl was 4.8%, while for Chen and Sun model, was 22.0%. Also maximum ADD for HSA, α-lactalbumin, and Trypsinogen adsorption was 7.8, 6.9, and 8.4, respectively. The results indicate that the modified model has adequate accuracy to predict protein HIC behaviour.
A thermodynamic and kinetic model for paste–aggregate interactions and the alkali–silica reaction
Energy Technology Data Exchange (ETDEWEB)
Guthrie, George D., E-mail: geo@lanl.gov; Carey, J. William
2015-10-15
A new conceptual model is developed for ASR formation based on geochemical principles tied to aqueous speciation, silica solubility, kinetically controlled mineral dissolution, and diffusion. ASR development is driven largely by pH and silica gradients that establish geochemical microenvironments between paste and aggregate, with gradients the strongest within the aggregate adjacent to the paste boundary (i.e., where ASR initially forms). Super-saturation of magadiite and okenite (crystalline ASR surrogates) occurs in the zone defined by gradients in pH, dissolved silica, Na{sup +}, and Ca{sup 2} {sup +}. This model provides a thermodynamic rather than kinetic explanation of why quartz generally behaves differently from amorphous silica: quartz solubility does not produce sufficiently high concentrations of H{sub 4}SiO{sub 4} to super-saturate magadiite, whereas amorphous silica does. The model also explains why pozzolans do not generate ASR: their fine-grained character precludes formation of chemical gradients. Finally, these gradients have interesting implications beyond the development of ASR, creating unique biogeochemical environments.
Spectral and thermodynamic properties of the Sachdev-Ye-Kitaev model
García-García, Antonio M.; Verbaarschot, Jacobus J. M.
2016-12-01
We study spectral and thermodynamic properties of the Sachdev-Ye-Kitaev model, a variant of the k -body embedded random ensembles studied for several decades in the context of nuclear physics and quantum chaos. We show analytically that the fourth- and sixth-order energy cumulants vanish in the limit of a large number of particles N →∞ , which is consistent with a Gaussian spectral density. However, for finite N , the tail of the average spectral density is well approximated by a semicircle law. The specific heat coefficient, determined numerically from the low-temperature behavior of the partition function, is consistent with the value obtained by previous analytical calculations. For energy scales of the order of the mean level spacing we show that level statistics are well described by random matrix theory. Due to the underlying Clifford algebra of the model, the universality class of the spectral correlations depends on N . For larger energy separations we identify an energy scale that grows with N , reminiscent of the Thouless energy in mesoscopic physics, where deviations from random matrix theory are observed. Our results are a further confirmation that the Sachdev-Ye-Kitaev model is quantum chaotic for all time scales. According to recent claims in the literature, this is an expected feature in field theories with a gravity dual.
Comparison of two models of a double inlet miniature pulse tube refrigerator: Part A thermodynamics
Nika, Philippe; Bailly, Yannick
2002-10-01
The cooling of electronic components is of great interest to improve their capabilities, especially for CMOS components or infrared sensors. The purpose of this paper is to present the design and the optimization of a miniature double inlet pulse tube refrigerator (DIPTR) dedicated to such applications. Special precautions have to be considered in modeling the global functioning of small scale DIPTR systems and also in estimating the net cooling power. In fact, thermal gradients are greater than those observed in normal scale systems, and moreover, because of the small dimensions of ducts (diameter), the pulse tube cannot be assumed to be adiabatic. Hence thermal heat conduction phenomena must be considered. Besides dead volumes introduced by junctions and capillaries cannot be neglected any more in front of the volume of the gas tube itself. The hydrodynamic and thermal behaviors of the cooler are predicted by means of two different approaches: a classical thermodynamic model and a model based on an electrical analogy. The results of these analysis are tested and criticized by comparing them with experimental data obtained on a small commercial pulse tube refrigerator.
Institute of Scientific and Technical Information of China (English)
无
2010-01-01
The relationship between desert evolution and change in albedo has been investigated quasi-analytically using a zonal mean two-dimensional energy balance model which considers the radiation transmission process due to thermodynamics and bound- ary layer movement caused by kinetics. A climate state including temperature, zonal wind, meridional wind and vertical wind can be simulated according to the current zonal distribution of albedo. Given desert distribution, characterized by the value and distribution of albedo, the response of climate on albedo has been studied to analyze the evolution of desert climate. One significant result is that the simple model can reproduce mean meridional circulation. Another result indicates that climate corresponds to two equilibria. This happens when the junction temperature between vegetation and desert is higher than a certain critical value. As for the first equilibrium, the desert belt is predicted to move southward in the northern hemisphere with the increasing values of albedo, which corresponds to the current trend of climate change. For the second equilibrium, vegetation will expand northward with increasing values of albedo, which would indicate a narrowing of the desert belt. In order to determine if the two equilibria exist, new physical models are needed.
A numerical model on thermodynamic analysis of free piston Stirling engines
Mou, Jian; Hong, Guotong
2017-02-01
In this paper, a new numerical thermodynamic model which bases on the energy conservation law has been used to analyze the free piston Stirling engine. In the model all data was taken from a real free piston Stirling engine which has been built in our laboratory. The energy conservation equations have been applied to expansion space and compression space of the engine. The equation includes internal energy, input power, output power, enthalpy and the heat losses. The heat losses include regenerative heat conduction loss, shuttle heat loss, seal leakage loss and the cavity wall heat conduction loss. The numerical results show that the temperature of expansion space and the temperature of compression space vary with the time. The higher regeneration effectiveness, the higher efficiency and bigger output work. It is also found that under different initial pressures, the heat source temperature, phase angle and engine work frequency pose different effects on the engine’s efficiency and power. As a result, the model is expected to be a useful tool for simulation, design and optimization of Stirling engines.
Energy Technology Data Exchange (ETDEWEB)
Aguilar, C., E-mail: claudio.aguilar@usm.cl [Departamento de Ingenieria Metalurgica y de Materiales, Universidad Tecnica Federico Santa Maria, Avenida Espana 1680, Valparaiso (Chile); Guzman, D. [Departamento de Metalurgia, Facultad de Ingenieria, Universidad de Atacama, Av. Copayapu 485, Copiapo (Chile); Rojas, P.A. [Escuela de Ingenieria Mecanica, Facultad de Ingenieria, Pontificia Universidad Catolica de Valparaiso, Av. Los Carrera 01567, Quilpue (Chile); Ordonez, Stella [Departamento de Ingenieria Metalurgica, Facultad de Ingenieria, Universidad de Santiago de Chile, Av. L. Bernardo O' Higgins 3363, Santiago (Chile); Rios, R. [Instituto de Materiales y Procesos Termomecanicos, Facultad de Ciencias de la Ingenieria, Universidad Austral de Chile, General Lagos 2086, Valdivia (Chile)
2011-08-15
Highlights: {yields} Extension of solid solution in Cu-Mo systems achieved by mechanical alloying. {yields} Simple thermodynamic model to explain extension of solid solution of Mo in Cu. {yields} Model gives results that are consistent with the solubility limit extension reported in other works. - Abstract: The objective of this work is proposing a simple thermodynamic model to explain the increase in the solubility limit of the powders of the Cu-Mo systems or other binary systems processed by mechanical alloying. In the regular solution model, the effects of crystalline defects, such as; dislocations and grain boundary produced during milling were introduced. The model gives results that are consistent with the solubility limit extension reported in other works for the Cu-Cr, Cu-Nb and Cu-Fe systems processed by mechanical alloying.
Lee, Yi Feng; Graalfs, Heiner; Frech, Christian
2016-09-16
An extended model is developed to describe protein retention in mixed-mode chromatography based on thermodynamic principles. Special features are the incorporation of pH dependence of the ionic interaction on a mixed-mode resin and the addition of a water term into the model which enables one to describe the total number of water molecules released at the hydrophobic interfaces upon protein-ligand binding. Examples are presented on how to determine the model parameters using isocratic elution chromatography. Four mixed-mode anion-exchanger prototype resins with different surface chemistries and ligand densities were tested using isocratic elution of two monoclonal antibodies at different pH values (7-10) and encompassed a wide range of NaCl concentrations (0-5M). U-shape mixed-mode retention curves were observed for all four resins. By taking into account of the deprotonation and protonation of the weak cationic functional groups in these mixed-mode anion-exchanger prototype resins, conditions which favor protein-ligand binding via mixed-mode strong cationic ligands as well as conditions which favor protein-ligand binding via both mixed-mode strong cationic ligands and non-hydrophobic weak cationic ligands were identified. The changes in the retention curves with pH, salt, protein, and ligand can be described very well by the extended model using meaningful thermodynamic parameters like Gibbs energy, number of ionic and hydrophobic interactions, total number of released water molecules as well as modulator interaction constant. Furthermore, the fitted model parameters based on isocratic elution data can also be used to predict protein retention in dual salt-pH gradient elution chromatography.
Ghiorso, Mark S.
2010-05-01
Research over the past thirty years has established that thermodynamic modeling is extremely useful for illuminating the production, transport, chemical differentiation, and eruptive potential of magmas. The key to successful modeling of this kind is the formulation of an internally consistent thermodynamic database that includes properties of liquid and solid endmember components, and - most importantly - a cohesive set of models that describe the thermodynamics of mixing of both liquid (± fluid) and mineral solid solutions. Despite numerous successes in the application of thermodynamic modeling to liquid-solid phase equilibria under crustal and upper mantle pressure-temperature conditions, there are critical and relevant areas of application where the models fail to generate useful results. Importantly, these applications include phase equilibria in hornblende- and biotite-bearing magmas and the melting relations of silicate mantle-like bulk compositions at pressures above 3 GPa. Research is underway to address many of these modeling deficiencies. Approaches include (1) the development of new solution models for igneous pyroxenes and garnets, including majoritic garnet components, (2) the reformulation of thermodynamic models for liquid solution properties in order to implement non-deal associative solutions and a more robust equation of state that allows extrapolation of liquid density and free energy to high-pressures, (3) the creation of an experimental program to generate data necessary for the calibration of solution theory for igneous hornblendes and mica, and (4) the use of molecular dynamics simulations to facilitate the creation of a data base of liquid thermochemical properties at high-pressures that will serve as a basis for the calibration of phase equilibria models under Earth-like lower mantle conditions. All of these approaches give hope that in the future it will be possible to compute melting and melt-rock reaction over a much broader range of
Directory of Open Access Journals (Sweden)
Fei LENG
2008-09-01
Full Text Available This paper discusses the seismic analysis of concrete dams with consideration of material nonlinearity. Based on a consistent rate-dependent model and two thermodynamics-based models, two thermodynamics-based rate-dependent constitutive models were developed with consideration of the influence of the strain rate. They can describe the dynamic behavior of concrete and be applied to nonlinear seismic analysis of concrete dams taking into account the rate sensitivity of concrete. With the two models, a nonlinear analysis of the seismic response of the Koyna Gravity Dam and the Dagangshan Arch Dam was conducted. The results were compared with those of a linear elastic model and two rate-independent thermodynamics-based constitutive models, and the influences of constitutive models and strain rate on the seismic response of concrete dams were discussed. It can be concluded from the analysis that, during seismic response, the tensile stress is the control stress in the design and seismic safety evaluation of concrete dams. In different models, the plastic strain and plastic strain rate of concrete dams show a similar distribution. When the influence of the strain rate is considered, the maximum plastic strain and plastic strain rate decrease.
Periodicity, the Canon and Sport
Directory of Open Access Journals (Sweden)
Thomas F. Scanlon
2015-10-01
Full Text Available The topic according to this title is admittedly a broad one, embracing two very general concepts of time and of the cultural valuation of artistic products. Both phenomena are, in the present view, largely constructed by their contemporary cultures, and given authority to a great extent from the prestige of the past. The antiquity of tradition brings with it a certain cachet. Even though there may be peripheral debates in any given society which question the specifics of periodization or canonicity, individuals generally accept the consensus designation of a sequence of historical periods and they accept a list of highly valued artistic works as canonical or authoritative. We will first examine some of the processes of periodization and of canon-formation, after which we will discuss some specific examples of how these processes have worked in the sport of two ancient cultures, namely Greece and Mesoamerica.
Generalized thermodynamic identity and new Maxwell's law for charged AdS black hole
Zhao, Zixu
2016-01-01
We study the thermodynamic properties of the RN-AdS black hole in full phase space and propose a generalized thermodynamic identity. As an example, we use it to find relations of thermodynamical coefficients between the grand canonical and canonical ensembles. We also show, for the first order phase transition, that the usual Maxwell's equal area law should be extended to a new form for the RN-AdS black hole.
Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation
Rajkumar, V. B.; Chen, Sinn-wen
2017-04-01
Ag-Ni is a simple and important system with immiscible liquids and (Ag,Ni) phases. Previously, this system has been thermodynamically modeled utilizing certain thermochemical and phase equilibria information based on conjecture. An attempt is made in this study to determine the missing information which are difficult to measure experimentally. The boundaries of the liquid miscibility gap at high temperatures are determined using a pyrometer. The temperature of the liquid ⇌ (Ag) + (Ni) eutectic reaction is measured using differential thermal analysis. Tie-lines of the Ag-Ni system at 1023 K and 1473 K are measured using a conventional metallurgical method. The enthalpy of mixing of the liquid at 1773 K and the (Ag,Ni) at 973 K is calculated by molecular dynamics simulation using a large-scale atomic/molecular massively parallel simulator. These results along with literature information are used to model the Gibbs energy of the liquid and (Ag,Ni) by a calculation of phase diagrams approach, and the Ag-Ni phase diagram is then calculated.
Greve, Ralf
2015-01-01
In order to model the thermal structure of polythermal ice sheets accurately, energy-conserving schemes and correct tracking of the cold-temperate transition surface (CTS) are necessary. We compare four different thermodynamics solvers in the ice sheet model SICOPOLIS (the previously available polythermal two-layer and cold-ice schemes and the newly implemented conventional and melting CTS one-layer enthalpy schemes) by running two scenarios of the EISMINT Phase 2 Simplified Geometry Experiments (Payne and others, 2000, J. Glaciol. 46, 227-238) with different set-ups. In terms of temperate ice layer thickness, CTS positioning and smoothness of temperature profiles across the CTS (a requirement for the assumed case of melting conditions), the polythermal two-layer scheme performs best, and thus its results are used as a reference against which the performance of the other schemes is tested. Both the cold-ice scheme and the conventional one-layer enthalpy scheme fail to produce a continuous temperature gradient...
Theoretical Investigation of Detailed Thermodynamic Character of Possible Difunctional Adducts Model
Institute of Scientific and Technical Information of China (English)
CHANG Guan-Ru; ZHOU Li-Xin; CHEN Dong
2006-01-01
The B3LYP/6-31G* level of theory was used to optimize trans-[Pt(NH3)(Am)G-L], where Am = quinoline or thiazole and L is chosen as the model for functional groups of peptide side chains, and for adenine and guanine sites of DNA as the ultimate target of platinum anticancer drugs. Bond dissociating energy and stability energy of complexes are chosen to study detailedly ther- modynamic character of possible difunctional adducts model. In order to investigate the influence of a polarizable environment on the energy of the Pt-L bond formation, we adopt a new bonding energy formula brought forward by Lippard and his coworkers: ΔH(Sol) = ΔH(SCF) + ΔG(Solv), which is quite appropriate to compare with what is found in experimental studies. Our calculated results demonstrate that N-containing ligands are more favored in view of thermodynamics both in gas phrase and in solution. However, it is worthly to be noted that addition of solvation free energies result in moderate correction of bonding energy in relative ordering, and the largest ones both present in imidazole ligand, not in guanine ligand. Finally, the nature of bond is analyzed in terms of partial charges distribution based on NBO population.
The Quantum Four Stroke Heat Engine Thermodynamic Observables in a Model with Intrinsic Friction
Feldmann, T; Feldmann, Tova; Kosloff, Ronnie
2003-01-01
The fundamentals of a quantum heat engine are derived from first principles. The study is based on the equation of motion of a minimum set of operators which is then used to define the state of the system. The relation between the quantum framework and thermodynamical observables is examined. A four stroke heat engine model with a coupled two-level-system as a working fluid is used to explore the fundamental relations. In the model used, the internal Hamiltonian does not commute with the external control field which defines the two adiabatic branches. Heat is transferred to the working fluid by coupling to hot and cold reservoirs under constant field values. Explicit quantum equation of motion for the relevant observables are derived on all branches. The dynamics on the heat transfer constant field branches is solved in closed form. On the adiabats, a general numerical solution is used and compared with a particular analytic solution. These solutions are combined to construct the cycle of operation. The engin...
Thermodynamic phases and mesonic fluctuations in a chiral nucleon-meson model
Drews, Matthias; Klein, Bertram; Weise, Wolfram
2013-01-01
Studies of the QCD phase diagram must properly include nucleonic degrees of freedom and their thermodynamics in the range of baryon chemical potentials characteristic of nuclear matter. A useful framework for incorporating relevant nuclear physics constraints in this context is a chiral nucleon-meson effective Lagrangian. In the present paper, such a chiral nucleon-meson model is extended with systematic inclusion of mesonic fluctuations using the functional renormalization group approach. The resulting description of the nuclear liquid-gas phase transition shows a remarkable agreement with three-loop calculations based on in-medium chiral effective field theory. No signs of a chiral first-order phase transition and its critical endpoint are found in the region of applicability of the model, at least up to twice the density of normal nuclear matter and at temperatures T<100 MeV. Fluctuations close to the critical point of the first-order liquid-gas transition are also examined with a detailed study of the ...
Spectral and thermodynamic properties of the Sachdev-Ye-Kitaev model
García-García, Antonio M
2016-01-01
We study spectral and thermodynamic properties of the Sachdev-Ye-Kitaev model, a variant of the $k$-body embedded random ensembles studied for several decades in the context of nuclear physics and quantum chaos. We show analytically that the fourth and sixth order energy cumulants vanish in the limit of large number of particles $N \\to \\infty$ which is consistent with a Gaussian spectral density. However, for finite $N$, the tail of the average spectral density is well approximated by a semi-circle law. The specific heat coefficient, determined numerically from the low temperature behavior of the partition function, is consistent with the value obtained by previous analytical calculations. For energy scales of the order of the mean level spacing we show level statistics are well described by random matrix theory. Due to the underlying Clifford algebra of the model, the universality class of the spectral correlations depends on $N$. For larger energy separations we identify an energy scale that grows with $N$,...
Meteorites and the RNA World: A Thermodynamic Model of Nucleobase Synthesis within Planetesimals
Pearce, Ben K. D.; Pudritz, Ralph E.
2016-11-01
The possible meteorite parent body origin of Earth's pregenetic nucleobases is substantiated by the guanine (G), adenine (A), and uracil (U) measured in various meteorites. Cytosine (C) and thymine (T), however, are absent in meteorites, making the emergence of an RNA and later RNA/DNA/protein world problematic. We investigated the meteorite parent body (planetesimal) origin of all nucleobases by computationally modeling 18 reactions that potentially contribute to nucleobase formation in such environments. Out of this list, we identified the two most important reactions for each nucleobase and found that these involve small molecules such as HCN, CO, NH3, and water that ultimately arise from the protoplanetary disks in which planetesimals are built. The primary result of this study is that cytosine is unlikely to persist within meteorite parent bodies due to aqueous deamination. Thymine has a thermodynamically favorable reaction pathway from uracil, formaldehyde, and formic acid but likely did not persist within planetesimals containing H2O2 due to an oxidation reaction with this molecule. Finally, while Fischer-Tropsch (FT) synthesis is found to be the dominant source of nucleobases within our model planetesimal, non-catalytic (NC) synthesis may still be significant under certain chemical conditions (e.g., within CR2 parent bodies). We discuss several major consequences of our results for the origin of the RNA world.
Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel
2014-01-01
This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm3 at a gasification temperature of 1500 K and equivalence ratio of 0.15. PMID:27433487
Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel
2014-01-01
This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm(3) at a gasification temperature of 1500 K and equivalence ratio of 0.15.
Harrison, Ryan M.; Romano, Flavio; Thomas E. Ouldridge; Louis, Ard A.; Doye, Jonathan P. K.
2015-01-01
DNA bending is biologically important for genome regulation and is relevant to a range of nanotechnological systems. Recent results suggest that sharp bending is much easier than implied by the widely-used worm-like chain model; many of these studies, however, remain controversial. We use a coarse-grained model, previously fitted to DNA's basic thermodynamic and mechanical properties, to explore strongly bent systems. We find that as the end-to-end distance is decreased sufficiently short dup...
Thermodynamic model of a thermal storage air conditioning system with dynamic behavior
Energy Technology Data Exchange (ETDEWEB)
Fleming, E; Wen, SY; Shi, L; da Silva, AK
2013-12-01
A thermodynamic model was developed to predict transient behavior of a thermal storage system, using phase change materials (PCMs), for a novel electric vehicle climate conditioning application. The main objectives of the paper are to consider the system's dynamic behavior, such as a dynamic air flow rate into the vehicle's cabin, and to characterize the transient heat transfer process between the thermal storage unit and the vehicle's cabin, while still maintaining accurate solution to the complex phase change heat transfer. The system studied consists of a heat transfer fluid circulating between either of the on-board hot and cold thermal storage units, which we refer to as thermal batteries, and a liquid-air heat exchanger that provides heat exchange with the incoming air to the vehicle cabin. Each thermal battery is a shell-and-tube configuration where a heat transfer fluid flows through parallel tubes, which are surrounded by PCM within a larger shell. The system model incorporates computationally inexpensive semianalytic solution to the conjugated laminar forced convection and phase change problem within the battery and accounts for airside heat exchange using the Number of Transfer Units (NTUs) method for the liquid-air heat exchanger. Using this approach, we are able to obtain an accurate solution to the complex heat transfer problem within the battery while also incorporating the impact of the airside heat transfer on the overall system performance. The implemented model was benchmarked against a numerical study for a melting process and against full system experimental data for solidification using paraffin wax as the PCM. Through modeling, we demonstrate the importance of capturing the airside heat exchange impact on system performance, and we investigate system response to dynamic operating conditions, e.g., air recirculation. (C) 2013 Elsevier Ltd. All rights reserved.
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.
Choukroun, M.
2010-12-01
pure water, and of more complex chemical systems relevant to icy moons (sulfate salts, ammonia, volatiles). This presentation will review phases of interest, their physical properties, and their influence on the geophysical behavior of icy satellites. Then the focus will shift toward thermodynamic tools (equations of state, thermodynamic models), which can provide the inputs required by geophysical models. The specific case of the modeling of the water and water-ammonia phase diagrams will be presented,8,9 along with its planetary implications, and anticipated developments to address the chemical complexity of icy satellites. The author acknowledges support from a NASA Postdoctoral Program Fellowship, administered by Oak Ridge Associated Universities. This work has been conducted at the Jet Propulsion Laboratory, California Institute of Technology, under contract to NASA. Government sponsorship acknowledged. References : 1Greeley et al., Icarus, 1998. 2McCord et al., J. Geophys. Res., 1999. 3Porco et al., Science, 2006. 4Waite et al., Nature, 2009. 5Toon et al., Icarus 1988. 6Sohl et al., Icarus 2002. 7Tobie et al., Icarus, 2005. 8Choukroun and Grasset, J. Chem. Phys, 2007. 9Choukroun and Grasset, J. Chem. Phys., in press.
Juhász, Zoltán
2016-01-01
A statistical-type model is developed to describe the ion production and electron emission in collisions of (molecular) ions with atoms. The model is based on the Boltzmann population of the bound electronic energy levels of the quasi molecule formed in the collision and the discretized continuum. The discretization of the continuum is implemented by a free electron gas in a box model assuming an effective square potential of the quasi molecule. The temperature of the electron gas is calculated by taking into account a thermodynamically adiabatic process due to the change of the effective volume of the quasi molecule as the system evolves. The system may undergo a transition with a small probability from the discretized continuum to the states of the complementary continuum. It is assumed that these states are decoupled from the thermodynamic time development. The decoupled states overwhelmingly determine the yield of the asymptotically observed fragment ions. The main motivation of this work is to describe t...
DEFF Research Database (Denmark)
Sadegh, Negar; Stenby, Erling Halfdan; Thomsen, Kaj
2015-01-01
system. The Extended UNIQUAC model is used to represent the system behavior. The model is created based on models for the constituent binary subsystems. The developed model provides accurate representation of VLE and heat of absorption for the studied system and subsystem in the temperature range of 0...
Resistant multiple sparse canonical correlation.
Coleman, Jacob; Replogle, Joseph; Chandler, Gabriel; Hardin, Johanna
2016-04-01
Canonical correlation analysis (CCA) is a multivariate technique that takes two datasets and forms the most highly correlated possible pairs of linear combinations between them. Each subsequent pair of linear combinations is orthogonal to the preceding pair, meaning that new information is gleaned from each pair. By looking at the magnitude of coefficient values, we can find out which variables can be grouped together, thus better understanding multiple interactions that are otherwise difficult to compute or grasp intuitively. CCA appears to have quite powerful applications to high-throughput data, as we can use it to discover, for example, relationships between gene expression and gene copy number variation. One of the biggest problems of CCA is that the number of variables (often upwards of 10,000) makes biological interpretation of linear combinations nearly impossible. To limit variable output, we have employed a method known as sparse canonical correlation analysis (SCCA), while adding estimation which is resistant to extreme observations or other types of deviant data. In this paper, we have demonstrated the success of resistant estimation in variable selection using SCCA. Additionally, we have used SCCA to find multiple canonical pairs for extended knowledge about the datasets at hand. Again, using resistant estimators provided more accurate estimates than standard estimators in the multiple canonical correlation setting. R code is available and documented at https://github.com/hardin47/rmscca.
Romanticism, Sexuality, and the Canon.
Rowe, Kathleen K.
1990-01-01
Traces the Romanticism in the work and persona of film director Jean-Luc Godard. Examines the contradictions posed by Godard's politics and representations of sexuality. Asserts, that by bringing an ironic distance to the works of such canonized directors, viewers can take pleasure in those works despite their contradictions. (MM)
Thermodynamic Perturbation Theory for Solid-Liquid Phase Transition of Lennard-Jones Model
Institute of Scientific and Technical Information of China (English)
ZHOUShi-Qi; ZHANGXiao-Qi
2004-01-01
Both a free volume approach for Helmholtz free energy and a theoretically-based fitted formula for radial distribution function (rdf) of hard sphere solid are employed to describe the Helmholtz free energy of Lennard-Jones solid in the framework of the first order thermodynamic perturbation theory, which also is employed for the uniform Lennard Jones fluid. The dividing of the Lennard-Jones potential follows from the INCA prescription, but the specification of the equivalent hard sphere diameter is determined by a simple iteration procedure devised originally for liquid state, but extended to solid state in the present study. Two hundred shells are used in the rdf to get an accurate perturbation term.The present approach is very accurate for the description of excess Helmholtz free energy of LJ solid, but shows some deviation from the simulation for excess Helmholtz free energy of uniform LJ fluid when the reduced temperature kT/ε is higher then 5. The present approach is satisfactory for description of solid-liquid phase transition of the Lennard-Jones model.
Thermodynamic Perturbation Theory for Solid-Liquid Phase Transition of Lennard-Jones Model
Institute of Scientific and Technical Information of China (English)
ZHOU Shi-Qi; ZHANG Xiao-Qi
2004-01-01
Both a free volume approach for Helmholtz free energy and a theoretically-based fitted formula for radial distribution function (rdf) of hard sphere solid are employed to describe the Helmholtz free energy of Lennard-Jones solid in the framework of the first order thermodynamic perturbation theory, which also is employed for the uniform LennardJones fluid. The dividing of the Lennard-Jones potential follows from the WCA prescription, but the specification of the equivalent hard sphere diameter is determined by a simple iteration procedure devised originally for liquid state, but extended to solid state in the present study. Two hundred sheiks are used in the rdf to get an accurate perturbation term.The present approach is very accurate for the description of excess Helmholtz free energy of LJ solid, but shows some deviation from the simulation for excess Helmholtz free energy of uniform LJ fluid when the reduced temperature kT/ε is higher then 5. The present approach is satisfactory for description of solid-liquid phase transition of the Lennard-Jones model.
Xu, Wen-Sheng; Freed, Karl F.
2015-07-01
The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in Paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear telechelic polymer melts. Our calculations imply that chain stiffness promotes self-assembly of linear telechelic polymer melts that assemble on cooling when either polymer volume fraction ϕ or temperature T is high, but opposes self-assembly when both ϕ and T are sufficiently low. This allows us to identify a boundary line in the ϕ-T plane that separates two regions of qualitatively different influence of chain stiffness on self-assembly. The enthalpy and entropy of self-assembly are usually treated as adjustable parameters in classical Flory-Huggins type theories for the equilibrium self-assembly of polymers, but they are demonstrated here to strongly depend on chain stiffness. Moreover, illustrative calculations for the dependence of the entropy density of linear telechelic polymer melts on chain stiffness demonstrate the importance of including semiflexibility within the LCT when exploring the nature of glass formation in models of linear telechelic polymer melts.
Energy Technology Data Exchange (ETDEWEB)
Xu, Wen-Sheng, E-mail: wsxu@uchicago.edu [James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Freed, Karl F., E-mail: freed@uchicago.edu [James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Department of Chemistry, The University of Chicago, Chicago, Illinois 60637 (United States)
2015-07-14
The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in Paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear telechelic polymer melts. Our calculations imply that chain stiffness promotes self-assembly of linear telechelic polymer melts that assemble on cooling when either polymer volume fraction ϕ or temperature T is high, but opposes self-assembly when both ϕ and T are sufficiently low. This allows us to identify a boundary line in the ϕ-T plane that separates two regions of qualitatively different influence of chain stiffness on self-assembly. The enthalpy and entropy of self-assembly are usually treated as adjustable parameters in classical Flory-Huggins type theories for the equilibrium self-assembly of polymers, but they are demonstrated here to strongly depend on chain stiffness. Moreover, illustrative calculations for the dependence of the entropy density of linear telechelic polymer melts on chain stiffness demonstrate the importance of including semiflexibility within the LCT when exploring the nature of glass formation in models of linear telechelic polymer melts.
Energy Technology Data Exchange (ETDEWEB)
M.S. Gruszkiewiez; D.A. Palmer; R.D. Springer; P. Wang; A. Anderko
2006-09-14
A comprehensive model has been established for calculating thermodynamic properties of multicomponent aqueous systems containing the Na{sup +}, K{sup +}, Mg{sup 2+}, Ca{sup 2+}, Cl{sup -}, and NO{sub 3}{sup -} ions. The thermodynamic framework is based on a previously developed model for mixed-solvent electrolyte solutions. The framework has been designed to reproduce the properties of salt solutions at temperatures ranging from the freezing point to 300 C and concentrations ranging from infinite dilution to the fused salt limit. The model has been parameterized using a combination of an extensive literature database and new isopiestic measurements for thirteen salt mixtures at 140 C. The measurements have been performed using Oak Ridge National Laboratory's (ORNL) previously designed gravimetric isopiestic apparatus, which makes it possible to detect solid phase precipitation. Water activities are reported for mixtures with a fixed ratio of salts as a function of the total apparent salt mole fraction. The isopiestic measurements reported here simultaneously reflect two fundamental properties of the system, i.e., the activity of water as a function of solution concentration and the occurrence of solid-liquid transitions. The thermodynamic model accurately reproduces the new isopiestic data as well as literature data for binary, ternary and higher-order subsystems. Because of its high accuracy in calculating vapor-liquid and solid-liquid equilibria, the model is suitable for studying deliquescence behavior of multicomponent salt systems.
A Quasi-Thermodynamic Model of MOVPE of InGaN
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
A quasi-thermodynamic model of MOVPE growth of InxGa1-xN alloys has been proposed with TMGa, TMIn and ammonia as source materials. In this improved model, the effect of low decomposition rate of ammonia is considered and the number of moles is used to express the mass conservation constraints on element N, H, In and Ga. It is assumed that the alloy was synthesized by the reactions between ammonia and group Ⅲ elements. The equilibrium partial pressures over the InxGa1-xN have been calculated. For the InxCa1-xalloys the relationship between the input vapor and the deposited solid composition has been calculated and the results compared with the literature data. The good agreement on the compositions from calculation and the experiment shows that our improved model is suitable for applying to the In xGa1- xNalloys grown by MOVPE. It is difficult for InxGa1-xN alloy to grow, especially for high-indium alloys, because InxGa1-xN is an immiscible alloy and InN has a very high In vapor pressure. It is also shown that gallium has strong tendency of preferential incorporation into the InxGa1-xN alloy. In order to enhance the incorporation of indium into the InGaN, we should use the lower growth-temperature ,lower reactor pressure, higher input V/Ⅲ ratio and higher nitrogen fraction in the carrier gas, in addition, the decomposed fraction of ammonia should also be reduced. Indium droplets would be deoosed if the growing conditions were not selected properly.
Numerical modelling of thermodynamics and dynamics of sea ice in the Baltic Sea
Directory of Open Access Journals (Sweden)
A. Herman
2011-01-01
Full Text Available In this paper, a numerical dynamic-thermodynamic sea-ice model for the Baltic Sea is used to analyze the variability of ice conditions in three winter seasons. The modelling results are validated with station (water temperature and satellite data (ice concentration as well as by qualitative comparisons with the Swedish Meteorological and Hydrological Institute ice charts. Analysis of the results addresses two major questions. One concerns effects of meteorological forcing on the spatio-temporal distribution of ice concentration in the Baltic. Patterns of correlations between air temperature, wind speed, and ice-covered area are demonstrated to be different in larger, more open sub-basins (e.g., the Bothnian Sea than in the smaller ones (e.g., the Bothnian Bay. Whereas the correlations with the air temperature are positive in both cases, the influence of wind is pronounced only in large basins, leading to increase/decrease of areas with small/large ice concentrations, respectively. The other question concerns the role of ice dynamics in the evolution of the ice cover. By means of simulations with the dynamic model turned on and off, the ice dynamics is shown to play a crucial role in interactions between the ice and the upper layers of the water column, especially during periods with highly varying wind speeds and directions. In particular, due to the fragmentation of the ice cover and the modified surface fluxes, the ice dynamics influences the rate of change of the total ice volume, in some cases by as much as 1 km^{3} per day. As opposed to most other numerical studies on the sea-ice in the Baltic Sea, this work concentrates on the short-term variability of the ice cover and its response to the synoptic-scale forcing.
Montoya-Castillo, Andrés; Reichman, David R.
2017-01-01
We derive a semi-analytical form for the Wigner transform for the canonical density operator of a discrete system coupled to a harmonic bath based on the path integral expansion of the Boltzmann factor. The introduction of this simple and controllable approach allows for the exact rendering of the canonical distribution and permits systematic convergence of static properties with respect to the number of path integral steps. In addition, the expressions derived here provide an exact and facile interface with quasi- and semi-classical dynamical methods, which enables the direct calculation of equilibrium time correlation functions within a wide array of approaches. We demonstrate that the present method represents a practical path for the calculation of thermodynamic data for the spin-boson and related systems. We illustrate the power of the present approach by detailing the improvement of the quality of Ehrenfest theory for the correlation function Cz z(t ) =Re ⟨σz(0 ) σz(t ) ⟩ for the spin-boson model with systematic convergence to the exact sampling function. Importantly, the numerically exact nature of the scheme presented here and its compatibility with semiclassical methods allows for the systematic testing of commonly used approximations for the Wigner-transformed canonical density.
On the Thermodynamic Geometry of BTZ Black Holes
Sarkar, Tapobrata; Tiwari, Bhupendra Nath; Sarkar, Tapobrata; Sengupta, Gautam; Tiwari, Bhupendra Nath
2006-01-01
We investigate the Ruppeiner geometry of the thermodynamic state space of a general class of BTZ black holes. It is shown that the thermodynamic geometry is flat for both the rotating BTZ and the BTZ Chern Simons black holes in the canonical ensemble. We further investigate the inclusion of thermal fluctuations to the canonical entropy of the BTZ Chern Simons black holes and show that the leading logartithmic correction due to Carlip is reproduced. We establish that the inclusion of thermal fluctuations induces a non zero scalar curvature to the thermodynamic geometry.
Thermodynamic geometry and phase transitions of AdS braneworld black holes
Chaturvedi, Pankaj; Sengupta, Gautam
2017-02-01
The thermodynamics and phase transitions of charged RN-AdS and rotating Kerr-AdS black holes in a generalized Randall-Sundrum braneworld are investigated in the framework of thermodynamic geometry. A detailed analysis of the thermodynamics, stability and phase structures in the canonical and the grand canonical ensembles for these AdS braneworld black holes are described. The thermodynamic curvatures for both these AdS braneworld black holes are computed and studied as a function of the thermodynamic variables. Through this analysis we illustrate an interesting dependence of the phase structures on the braneworld parameter for these black holes.
Kalyuzhnyi, Y V; Marshall, B D; Chapman, W G; Cummings, P T
2013-07-28
We propose a second-order version of the resummed thermodynamic perturbation theory for patchy colloidal models with arbitrary number of multiply bondable patches. The model is represented by the hard-sphere fluid system with several attractive patches on the surface and resummation is carried out to account for blocking effects, i.e., when the bonding of a particle restricts (blocks) its ability to bond with other particles. The theory represents an extension of the earlier proposed first order resummed thermodynamic perturbation theory for central force associating potential and takes into account formation of the rings of the particles. In the limiting case of singly bondable patches (total blockage), the theory reduces to Wertheim thermodynamic perturbation theory for associating fluids. Closed-form expressions for the Helmholtz free energy, pressure, internal energy, and chemical potential of the model with an arbitrary number of equivalent doubly bondable patches are derived. Predictions of the theory for the model with two patches appears to be in a very good agreement with predictions of new NVT and NPT Monte Carlo simulations, including the region of strong association.
Müller, Ingo
1993-01-01
Physicists firmly believe that the differential equations of nature should be hyperbolic so as to exclude action at a distance; yet the equations of irreversible thermodynamics - those of Navier-Stokes and Fourier - are parabolic. This incompatibility between the expectation of physicists and the classical laws of thermodynamics has prompted the formulation of extended thermodynamics. After describing the motifs and early evolution of this new branch of irreversible thermodynamics, the authors apply the theory to mon-atomic gases, mixtures of gases, relativistic gases, and "gases" of phonons and photons. The discussion brings into perspective the various phenomena called second sound, such as heat propagation, propagation of shear stress and concentration, and the second sound in liquid helium. The formal mathematical structure of extended thermodynamics is exposed and the theory is shown to be fully compatible with the kinetic theory of gases. The study closes with the testing of extended thermodynamics thro...
Thermodynamic instability of nonlinearly charged black holes in gravity's rainbow
Energy Technology Data Exchange (ETDEWEB)
Hendi, S.H. [Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM), Maragha (Iran, Islamic Republic of); Panahiyan, S. [Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of); Shahid Beheshti University, Physics Department, Tehran (Iran, Islamic Republic of); Panah, B.E.; Momennia, M. [Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of)
2016-03-15
Motivated by the violation of Lorentz invariance in quantum gravity, we study black hole solutions in gravity's rainbow in the context of Einstein gravity coupled with various models of nonlinear electrodynamics. We regard an energy dependent spacetime and obtain the related metric functions and electric fields. We show that there is an essential singularity at the origin which is covered by an event horizon. We also compute the conserved and thermodynamical quantities and examine the validity of the first law of thermodynamics in the presence of rainbow functions. Finally, we investigate the thermal stability conditions for these black hole solutions in the context of canonical ensemble. We show that the thermodynamical structure of the solutions depends on the choices of nonlinearity parameters, charge, and energy functions. (orig.)
Computational models with thermodynamic and composition features improve siRNA design
Directory of Open Access Journals (Sweden)
Ogurtsov Aleksey Y
2006-02-01
Full Text Available Abstract Background Small interfering RNAs (siRNAs have become an important tool in cell and molecular biology. Reliable design of siRNA molecules is essential for the needs of large functional genomics projects. Results To improve the design of efficient siRNA molecules, we performed a comparative, thermodynamic and correlation analysis on a heterogeneous set of 653 siRNAs collected from the literature. We used this training set to select siRNA features and optimize computational models. We identified 18 parameters that correlate significantly with silencing efficiency. Some of these parameters characterize only the siRNA sequence, while others involve the whole mRNA. Most importantly, we derived an siRNA position-dependent consensus, and optimized the free-energy difference of the 5' and 3' terminal dinucleotides of the siRNA antisense strand. The position-dependent consensus is based on correlation and t-test analyses of the training set, and accounts for both significantly preferred and avoided nucleotides in all sequence positions. On the training set, the two parameters' correlation with silencing efficiency was 0.5 and 0.36, respectively. Among other features, a dinucleotide content index and the frequency of potential targets for siRNA in the mRNA added predictive power to our model (R = 0.55. We showed that our model is effective for predicting the efficiency of siRNAs at different concentrations. We optimized a neural network model on our training set using three parameters characterizing the siRNA sequence, and predicted efficiencies for the test siRNA dataset recently published by Novartis. On this validation set, the correlation coefficient between predicted and observed efficiency was 0.75. Using the same model, we performed a transcriptome-wide analysis of optimal siRNA targets for 22,600 human mRNAs. Conclusion We demonstrated that the properties of the siRNAs themselves are essential for efficient RNA interference. The 5' ends
Directory of Open Access Journals (Sweden)
Zhang F.
2014-01-01
Full Text Available By means of CALPHAD approach, thermodynamic assessments of the Mg-Pb and Mg-Bi systems were carried out based on the available experimental data including thermodynamic properties and phase equilibrium data. The liquid phase was described with both the substitutional solution model and the associate model, and two sets of self-consistent thermodynamic parameters for the Mg-Pb and Mg-Bi systems were obtained, respectively. It was found that the associate model can account for the experimental data more satisfactorily than the substitutional solution one, especially for the liquid phase with the short-range order behavior.
Thermodynamics and higher order moments in SU(3) linear $\\sigma$-model with gluonic quasi-particles
Tawfik, Abdel Nasser
2014-01-01
In framework of linear $\\sigma$-model (LSM) with three quark flavors, the chiral phase-diagram at finite temperature and density is investigated. At temperatures higher than the critical temperature ($ T_c $), we added to LSM the gluonic sector from the quasi-particle model (QPM), which assumes that the interacting gluons in the strongly interacting matter, the quark-gluon plasma (QGP), are phenomenologically the same as non-interacting massive quasi-particles. The dependence of the chiral condensates of strange and non-strange quarks on temperature and chemical potential is analysed. Then, we have calculated the thermodynamics in the new approach (combination of LSM and QPM). Confronting the results with recent lattice QCD simulations shows an excellent agreement in almost all thermodynamic quantities. The first and second order moments of particle multiplicity are studied in dependence on the chemical potential but at fixed temperature and on the chemical potential but at fixed temperature. These are implem...
Nandy, Lucy; Ohm, Peter B; Dutcher, Cari S
2016-06-23
Organic acids make up a significant fraction of the organic mass in atmospheric aerosol particles. The calculation of gas-liquid-solid equilibrium partitioning of the organic acid is therefore critical for accurate determination of atmospheric aerosol physicochemical properties and processes such as new particle formation and activation to cloud condensation nuclei. Previously, an adsorption isotherm-based statistical thermodynamic model was developed for capturing solute concentration-activity relationships for multicomponent aqueous solutions over the entire concentration range (Dutcher et al. J. Phys. Chem. C/A 2011, 2012, 2013), with model parameters for energies of adsorption successfully related to dipole-dipole electrostatic forces in solute-solvent and solvent-solvent interactions for both electrolytes and organics (Ohm et al. J. Phys. Chem. A 2015). However, careful attention is needed for weakly dissociating semivolatile organic acids. Dicarboxylic acids, such as malonic acid and glutaric acid are treated here as a mixture of nondissociated organic solute (HA) and dissociated solute (H(+) + A(-)). It was found that the apparent dissociation was greater than that predicted by known dissociation constants alone, emphasizing the effect of dissociation on osmotic and activity coefficient predictions. To avoid additional parametrization from the mixture approach, an expression was used to relate the Debye-Hückel hard-core collision diameter to the adjustable solute-solvent intermolecular distance. An improved reference state treatment for electrolyte-organic aqueous mixtures, such as that observed here with partial dissociation, has also been proposed. This work results in predictive correlations for estimation of organic acid and water activities for which there is little or no activity data.
Energy Technology Data Exchange (ETDEWEB)
Backman, R. [Aabo Akademi, Turku (Finland); Eriksson, G. [LTH/RWTH (Germany); Sundstroem, K. [Tampella Power Oy, Tampere (Finland)
1996-12-31
The Aabo Advisor is a computer based program intended to provide information about the high temperature ash and fluegas chemistry in pulping spent black liquor recovery boilers of kraft pulp mills. The program can be used for predictions of a variety of furnace and flue gas phenomena, such as fireside fouling of the heat exchanger surfaces caused by the flue gas particulate matter, emissions of SO{sub 2}(g), HCl(g) and NO{sub x}(g) with the flue gas etc. The program determines the composition of the fluegas as well as the amount and composition of the two typical fly ash fractions found in recovery boiler fluegases, the condensed fly ash particles and the carry over particles. These data are used for calculating the melting behavior of the fly ash present at different locations in the boiler and this characteristic behavior is used for the fireside fouling predictions. The program may also be used for studying how different mill processes affecting the black liquor composition affects on the fireside chemistry of the recovery boiler. As input data for the calculations only a few boiler operation parameters and the composition of the black liquor is required. The calculations are based on a one-dimensional, multi-stage chemistry model where both thermodynamic equilibrium calculations and stoichiometric material balances are used. The model calculates at first the chemistry in the lower furnace and smelt after which it moves to the upper furnace and the radiative parts of the fluegas channel. As the last block the program calculates the chemistry in the convective part, the electrostatic precipitator cath and stack. The results from each block are presented in tables, key numbers and melt curves representing the fluegas or fly ash fraction present at each location
Vesiculation in rhyolite at low H2O contents: A thermodynamic model
Ryan, Amy G.; Russell, James K.; Hess, Kai-Uwe; Phillion, Andre B.; Dingwell, Donald B.
2015-12-01
We present experimental data on the thermodynamics and kinetics of bubble nucleation and growth in weakly H2O-oversaturated rhyolitic melts. The high-temperature (900-1100°C) experiments involve heating of rhyolitic obsidian from Hrafntinnuhryggur, Krafla, Iceland to above their glass transition temperature (Tg ˜ 690°C) at 0.1 MPa for times of 0.25-24 h. During experiments, the rhyolite cores increase in volume as H2O vapor-filled bubbles nucleate and expand. The extent of vesiculation, as tracked by porosity, is mapped in temperature-time (T-t) space. At constant temperature and for a characteristic dwell time, the rhyolite cores achieve a maximum volume where the T-t conditions reach thermochemical equilibrium. For each T-t snapshot of vesiculation, we use 3-D analysis of X-ray computed tomographic (XCT) images of the quenched cores to obtain the bubble number density (BND) and bubble-size distribution (BSD). BNDs for the experimental cores are insensitive to T and t, indicating a single nucleation event. All BSDs converge to a common distribution, independent of T, melt viscosity (η), or initial degree of saturation, suggesting a common growth process. We use these data to calibrate an empirical model for predicting the rates and amounts of vesiculation in rhyolitic melts as a function of η and thermochemical affinity (A): two computable parameters that are dependent on T, pressure and H2O content. The model reproduces the experimental data set and data from the literature to within experimental error, and has application to natural volcanic systems where bubble formation and growth are not diffusion limited (e.g., lavas, domes, ignimbrites, conduit infill).
Hessian geometry and entanglement thermodynamics
Matsueda, Hiroaki
2015-01-01
We reconstruct entanglement thermodynamics by means of Hessian geometry, since this method exactly generalizes thermodynamics into much wider exponential family cases including quantum entanglement. Starting with the correct first law of entanglement thermodynamics, we derive that a proper choice of the Hessian potential leads to both of the entanglement entropy scaling for quantum critical systems and hyperbolic metric (or AdS space with imaginary time). We also derive geometric representation of the entanglement entropy in which the entropy is described as integration of local conserved current of information flowing across an entangling surface. We find that the entangling surface is equivalent to the domain boundary of the Hessian potential. This feature originates in a special property of critical systems in which we can identify the entanglement entropy with the Hessian potential after the second derivative by the canonical parameters, and this identification guarantees violation of extensive nature of ...
Work producing reservoirs: Stochastic thermodynamics with generalized Gibbs ensembles
Horowitz, Jordan M.; Esposito, Massimiliano
2016-08-01
We develop a consistent stochastic thermodynamics for environments composed of thermodynamic reservoirs in an external conservative force field, that is, environments described by the generalized or Gibbs canonical ensemble. We demonstrate that small systems weakly coupled to such reservoirs exchange both heat and work by verifying a local detailed balance relation for the induced stochastic dynamics. Based on this analysis, we help to rationalize the observation that nonthermal reservoirs can increase the efficiency of thermodynamic heat engines.
Thermodynamic Modeling of Multi-phase Solid–Liquid Equilibria in Industrial-Grade Oils and Fats
DEFF Research Database (Denmark)
Hjorth, Jeppe Lindegaard; Miller, Rasmus L.; Woodley, John M.
2015-01-01
Compositional thermodynamic phase separation is investigated for industrial-grade vegetable oils with complex compositions. Solid–liquid equilibria have been calculated by utilizing the Margules 2-suffix activity-coefficient model in combination with minimization of the Gibb’s free energy of the ...... because many different oil mixtures can be evaluated quickly with respect to specific properties, prior to more time-consuming experimental evaluation....
Statistical Mechanics and Thermodynamics of Viral Evolution.
Jones, Barbara A; Lessler, Justin; Bianco, Simone; Kaufman, James H
2015-01-01
This paper uses methods drawn from physics to study the life cycle of viruses. The paper analyzes a model of viral infection and evolution using the "grand canonical ensemble" and formalisms from statistical mechanics and thermodynamics. Using this approach we enumerate all possible genetic states of a model virus and host as a function of two independent pressures-immune response and system temperature. We prove the system has a real thermodynamic temperature, and discover a new phase transition between a positive temperature regime of normal replication and a negative temperature "disordered" phase of the virus. We distinguish this from previous observations of a phase transition that arises as a function of mutation rate. From an evolutionary biology point of view, at steady state the viruses naturally evolve to distinct quasispecies. This paper also reveals a universal relationship that relates the order parameter (as a measure of mutational robustness) to evolvability in agreement with recent experimental and theoretical work. Given that real viruses have finite length RNA segments that encode proteins which determine virus fitness, the approach used here could be refined to apply to real biological systems, perhaps providing insight into immune escape, the emergence of novel pathogens and other results of viral evolution.
Hamilton, Joshua J; Dwivedi, Vivek; Reed, Jennifer L
2013-07-16
Constraint-based methods provide powerful computational techniques to allow understanding and prediction of cellular behavior. These methods rely on physiochemical constraints to eliminate infeasible behaviors from the space of available behaviors. One such constraint is thermodynamic feasibility, the requirement that intracellular flux distributions obey the laws of thermodynamics. The past decade has seen several constraint-based methods that interpret this constraint in different ways, including those that are limited to small networks, rely on predefined reaction directions, and/or neglect the relationship between reaction free energies and metabolite concentrations. In this work, we utilize one such approach, thermodynamics-based metabolic flux analysis (TMFA), to make genome-scale, quantitative predictions about metabolite concentrations and reaction free energies in the absence of prior knowledge of reaction directions, while accounting for uncertainties in thermodynamic estimates. We applied TMFA to a genome-scale network reconstruction of Escherichia coli and examined the effect of thermodynamic constraints on the flux space. We also assessed the predictive performance of TMFA against gene essentiality and quantitative metabolomics data, under both aerobic and anaerobic, and optimal and suboptimal growth conditions. Based on these results, we propose that TMFA is a useful tool for validating phenotypes and generating hypotheses, and that additional types of data and constraints can improve predictions of metabolite concentrations.
Energy Technology Data Exchange (ETDEWEB)
Lo, Ch. K.; Lim, Y. S.; Tan, S. G.; Rahman, F. A. [Faculty of Engineering and Science, University Tunku Abdul Rahman, Jalan Genting Klang, 53300, Kuala Lumpur (Malaysia)
2010-12-15
A Luminescent Solar Concentrator (LSC) is a transparent plate containing luminescent material with photovoltaic (PV) cells attached to its edges. Sunlight entering the plate is absorbed by the luminescent material, which in turn emits light. The emitted light propagates through the plate and arrives at the PV cells through total internal reflection. The ratio of the area of the relatively cheap polymer plate to that of the expensive PV cells is increased, and the cost per unit of solar electricity can be reduced by 75%. To improve the emission performance of LSCs, simulation modeling of LSCs becomes essential. Ray-tracing modeling is a popular approach for simulating LSCs due to its great ability of modeling various LSC structures under direct and diffuse sunlight. However, this approach requires substantial amount of measurement input data. Also, the simulation time is enormous because it is a forward-ray tracing method that traces all the rays propagating from the light source to the concentrator. On the other hand, the thermodynamic approach requires substantially less input parameters and simulation time, but it can only be used to model simple LSC designs with direct sunlight. Therefore, a new hybrid model was developed to perform various simulation studies effectively without facing the issues arisen from the existing ray-tracing and thermodynamic models. The simulation results show that at least 60% of the total output irradiance of a LSC is contributed by the light trapped and channeled by the LSC. The novelty of this hybrid model is the concept of integrating the thermodynamic model with a well-developed Radiance ray-tracing model, hence making this model as a fast, powerful and cost-effective tool for the design of LSCs. (authors)
Buchkremer, S.; Klocke, F.
2017-01-01
Performance and operational safety of many metal parts in engineering depend on their surface integrity. During metal cutting, large thermomechanical loads and high gradients of the loads concerning time and location act on the surfaces and may yield significant structural material modifications, which alter the surface integrity. In this work, the derivation and validation of a model of nanostructural surface modifications in metal cutting are presented. For the first time in process modeling, initiation and kinetics of these modifications are predicted using a thermodynamic potential, which considers the interdependent developments of plastic work, dissipation, heat conduction and interface energy as well as the associated productions and flows of entropy. The potential is expressed based on the free Helmholtz energy. The irreversible thermodynamic state changes in the workpiece surface are homogenized over the volume in order to bridge the gap between discrete phenomena involved with the initiation and kinetics of dynamic recrystallization and its macroscopic implications for surface integrity. The formulation of the thermodynamic potential is implemented into a finite element model of orthogonal cutting of steel AISI 4140. Close agreement is achieved between predicted nanostructures and those obtained in transmission electron microscopical investigations of specimen produced in cutting experiments.
Withag, Jan A.M.; Smeets, Jules R.; Bramer, Eddy A.; Brem, Gerrit
2012-01-01
This article presents a system model for the process of gasification of biomass model compounds in supercritical water. Supercritical water gasification of wet biomass (water content of 70 wt% or more) has as the main advantage that conversion may take place without the costly drying step. The therm
Withag, J.A.M.; Smeets, Jules R.; Bramer, E.A.; Brem, G.
2012-01-01
This article presents a system model for the process of gasification of biomass model compounds in supercritical water. Supercritical water gasification of wet biomass (water content of 70 wt% or more) has as the main advantage that conversion may take place without the costly drying step. The therm
Accretion of the Moon from non-canonical discs.
Salmon, J; Canup, R M
2014-09-13
Impacts that leave the Earth-Moon system with a large excess in angular momentum have recently been advocated as a means of generating a protolunar disc with a composition that is nearly identical to that of the Earth's mantle. We here investigate the accretion of the Moon from discs generated by such 'non-canonical' impacts, which are typically more compact than discs produced by canonical impacts and have a higher fraction of their mass initially located inside the Roche limit. Our model predicts a similar overall accretional history for both canonical and non-canonical discs, with the Moon forming in three consecutive steps over hundreds of years. However, we find that, to yield a lunar-mass Moon, the more compact non-canonical discs must initially be more massive than implied by prior estimates, and only a few of the discs produced by impact simulations to date appear to meet this condition. Non-canonical impacts require that capture of the Moon into the evection resonance with the Sun reduced the Earth-Moon angular momentum by a factor of 2 or more. We find that the Moon's semi-major axis at the end of its accretion is approximately 7R⊕, which is comparable to the location of the evection resonance for a post-impact Earth with a 2.5 h rotation period in the absence of a disc. Thus, the dynamics of the Moon's assembly may directly affect its ability to be captured into the resonance.
Accretion of the Moon from non-canonical disks
Salmon, Julien
2014-01-01
Impacts that leave the Earth-Moon system with a large excess in angular momentum have recently been advocated as a means of generating a protolunar disc with a composition that is nearly identical to that of the Earth's mantle. We here investigate the accretion of the Moon from discs generated by such "non-canonical" impacts, which are typically more compact than discs produced by canonical impacts and have a higher fraction of their mass initially located inside the Roche limit. Our model predicts a similar overall accretional history for both canonical and non-canonical discs, with the Moon forming in three consecutive steps over hundreds of years. However, we find that, to yield a lunar-mass Moon, the more compact non-canonical discs must initially be more massive than implied by prior estimates, and only a few of the discs produced by impact simulations to date appear to meet this condition. Non-canonical impacts require that capture of the Moon into the evection resonance with the Sun reduced the Earth-M...
Titchmarsh-Weyl theory for canonical systems
Directory of Open Access Journals (Sweden)
Keshav Raj Acharya
2014-11-01
Full Text Available The main purpose of this paper is to develop Titchmarsh- Weyl theory of canonical systems. To this end, we first observe the fact that Schrodinger and Jacobi equations can be written into canonical systems. We then discuss the theory of Weyl m-function for canonical systems and establish the relation between the Weyl m-functions of Schrodinger equations and that of canonical systems which involve Schrodinger equations.
Thermodynamical properties of interacting holographic dark energy model with apparent horizon
Liu, Bin; Deng, Jian-Bo
2011-01-01
We have investigated the thermodynamical properties of the universe with dark energy. It is demonstrated that in a universe with spacial curvature the natural choice for IR cutoff could be the apparent horizon radius. We shown that any interaction of pressureless dark matter with holographic dark energy, whose infrared cutoff is set by the apparent horizon radius, implying a constant effective equation of state of dark component in a universe. In addition we found that for the static observer in space, the comoving distance has a faster expansion than the apparent horizon radius with any spatial curvature. We also verify that in some conditions the modified first law of thermodynamics could return to the classic form at apparent horizon for a universe filled with dark energy and dark matter. Besides, the generalized second law of thermodynamics is discussed in a region enclosed by the apparent horizon.
Thermodynamic Model for ThO_{2}(am) Solubility in Alkaline Silica Solutions
Energy Technology Data Exchange (ETDEWEB)
Rai, D [Rai Enviro-Chem, LLC, Yachats, OR (United States); Yui, Mikazu [Japan Atomic Energy Agency, Tokai (Japan); Moore, Dean A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lumetta, Gregg J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Rosso, Kevin M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Xia, Yuanxian [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Felmy, Andrew R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Skomurski, Frances N. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2008-10-11
No thermodynamic data for Th complexes with aqueous Si are available. To obtain such data, extensive studies on ThO_{2}(am) solubility were carried out as functions of: (1) a wide range of aqueous silica concentrations (0.0004 to 0.14 mol•L^{-1}) at fixed pH values of about 10, 11, 12, and 13; and (2) and variable pH (ranging from 10 to 13.3) at fixed aqueous Si concentrations of about 0.006 mol•L^{-1} or 0.018 mol•L^{-1}. The samples were equilibrated over long periods (ranging up to 487 days), and the data showed that steady-state concentrations were reached in < 29 days. X-ray diffraction, FTIR, and Raman analyses of the equilibrated solid phases showed that the Th solids were amorphous ThO2(am) containing some adsorbed Si. The solubility of ThO_{2}(am) at pH values ranging from 10 to 13.3 at fixed 0.018 mol•L^{-1} aqueous Si concentrations decreases rapidly with an increase in pH, and increases dramatically with an increase in Si concentrations beyond about 0.003 mol•L^{-1} at fixed pH values > 10. The data were interpreted using both the Pitzer and SIT models, and required only the inclusion of one mixed-hydroxy-silica complex of Th [Th(OH)_{3}(H_{3}SiO_{4})_{3}^{2-}]. Both models provided similar complexation constant values for the formation of this species. Density functional theory calculations predict complexes of this stoichiometry, having six-fold coordination of the Th cation, to be structurally stable. Predictions based on the fitted value of log_{10} K ^{0}=-18.5±0.7 for the ThO_{2}(am) solubility reaction involving Th(OH)_{3}(H_{3}SiO_{4})_{3}^{2-}[ThO_{2}(am)+3H_{4}SiO_{4}+H_{2}O↔Th(OH)_{3}(H_{3}SiO_{4})_{3}^{2-}+2H^{+}], along with the thermodynamic data for aqueous Si species reported in the
Thermodynamic assessment of the La-Sb and the Ho-Sb systems using the associate model
Energy Technology Data Exchange (ETDEWEB)
Wang, Jinsan [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Li, Changrong, E-mail: crli@mater.ustb.edu.cn [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Guo, Cuiping; Du, Zhenmin [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Zhao, Xushan; Shen, Jianyun [General Research Institute for Nonferrous Metals, Beijing 100088 (China)
2013-01-10
Highlights: Black-Right-Pointing-Pointer The liquid phase was described by the associate model. Black-Right-Pointing-Pointer The first-principles method was used to calculate formation enthalpies of compounds. Black-Right-Pointing-Pointer A self-consistent set of thermodynamic parameters was obtained. Black-Right-Pointing-Pointer The experimental and calculated data were well reproduced by the optimized results. - Abstract: The La-Sb and the Ho-Sb systems were thermodynamically assessed by CALPHAD (CALculation of PHAse Diagram) approach based on the available experimental data including thermodynamic properties and phase equilibria. The formation enthalpies (at 0 K) of the compounds of the La-Sb and the Ho-Sb systems were calculated by the first-principles method and used in the present thermodynamic optimization. The liquid phases of both systems were modeled as the associate model, with the constituent species La, Sb and La{sub 3}Sb{sub 2} for the La-Sb liquid and Ho, Sb and HoSb for the Ho-Sb liquid. The excess Gibbs energy was formulated with the Redlich-Kister polynomial. The intermetallics, La{sub 2}Sb, La{sub 3}Sb{sub 2}, LaSb, LaSb{sub 2}, Ho{sub 5}Sb{sub 3}, {alpha}-Ho{sub 4}Sb{sub 3}, {beta}-Ho{sub 4}Sb{sub 3}, {alpha}-HoSb, {beta}-HoSb and HoSb{sub 2}, were treated as stoichiometric compounds. The calculated results showed the good agreement with the experimental data. The inconsistency of the calculated formation enthalpy of the compound HoSb{sub 2} with the reported experimental value was analyzed.
Autothermal reforming of palm empty fruit bunch bio-oil: thermodynamic modelling
Directory of Open Access Journals (Sweden)
Lifita N. Tande
2016-01-01
Full Text Available This work focuses on thermodynamic analysis of the autothermal reforming of palm empty fruit bunch (PEFB bio-oil for the production of hydrogen and syngas. PEFB bio-oil composition was simulated using bio-oil surrogates generated from a mixture of acetic acid, phenol, levoglucosan, palmitic acid and furfural. A sensitivity analysis revealed that the hydrogen and syngas yields were not sensitive to actual bio-oil composition, but were determined by a good match of molar elemental composition between real bio-oil and surrogate mixture. The maximum hydrogen yield obtained under constant reaction enthalpy and pressure was about 12 wt% at S/C = 1 and increased to about 18 wt% at S/C = 4; both yields occurring at equivalence ratio Φ of 0.31. The possibility of generating syngas with varying H2 and CO content using autothermal reforming was analysed and application of this process to fuel cells and Fischer-Tropsch synthesis is discussed. Using a novel simple modelling methodology, reaction mechanisms were proposed which were able to account for equilibrium product distribution. It was evident that different combinations of reactions could be used to obtain the same equilibrium product concentrations. One proposed reaction mechanism, referred to as the ‘partial oxidation based mechanism’ involved the partial oxidation reaction of the bio-oil to produce hydrogen, with the extent of steam reforming and water gas shift reactions varying depending on the amount of oxygen used. Another proposed mechanism, referred to as the ‘complete oxidation based mechanism’ was represented by thermal decomposition of about 30% of bio-oil and hydrogen production obtained by decomposition, steam reforming, water gas shift and carbon gasification reactions. The importance of these mechanisms in assisting in the eventual choice of catalyst to be used in a real ATR of PEFB bio-oil process was discussed.
A quantum model for bending vibrations and thermodynamic properties of C3.
Hansen, C. F.; Pearson, W. E.
1973-01-01
The investigation reported was conducted to clarify the thermodynamic properties of C3 by further developing the limit to the partition function suggested by Strauss and Thiele (1967). A quantum solution for the energy levels of a quadratically perturbed square well potential is presented and the consistency of this limit with observed energy levels is established. In the process a more complete physical picture of the bending C3 molecules emerges. The values of entropy deduced from various measurements of graphite pressure are compared with this limit, and the thermodynamic properties predicted for the limiting case are evaluated.
Titov, S. V.; Tovbin, Yu. K.
2016-11-01
A molecular model developed earlier for a polar fluid within the lattice gas model is supplemented by considering the vibrational motions of molecules using water as an example. A combination of point dipole and Lennard-Jones potentials from SPC parametrization is chosen as the force field model for the molecule. The main thermodynamic properties of liquid water (density, internal energy, and entropy) are studied as functions of temperature. There is qualitative agreement between the calculation results and the experimental data. Ways of refining the molecular theory are discussed.
Hoover, William Graham
2016-01-01
We revisit the equilibrium one-dimensional $\\phi^4$ model from the dynamical systems point of view. We find an infinite number of periodic orbits which are computationally stable while at the same time exhibiting positive Lyapunov exponents. We formulate a standard initial condition for the investigation of the microcanonical chaotic number dependence of the model. We speculate on the uniqueness of the model's chaotic sea and on the connection of such collections of deterministic and time-reversible states to the Second Law of Thermodynamics.
Geometric integrator for simulations in the canonical ensemble
Tapias, Diego; Bravetti, Alessandro
2016-01-01
In this work we introduce a geometric integrator for molecular dynamics simulations of physical systems in the canonical ensemble. In particular, we consider the equations arising from the so-called density dynamics algorithm with any possible type of thermostat and provide an integrator that preserves the invariant distribution. Our integrator thus constitutes a unified framework that allows the study and comparison of different thermostats and of their influence on the equilibrium and non-equilibrium (thermo-)dynamic properties of the system. To show the validity and the generality of the integrator, we implement it with a second-order, time-reversible method and apply it to the simulation of a Lennard-Jones system with three different thermostats, obtaining good conservation of the geometrical properties and recovering the expected thermodynamic results.
Institute of Scientific and Technical Information of China (English)
无
2003-01-01
Based on the phase diagrams and the mass action law in combination with the coexistence theory of metallic melts structure, the calculation model of mass action concentration for Mg-Al, Sr-Al and Ba-Al was built, and their thermodynamic parameters were determined. The agreement between calculated and measured results shows that the model and the determined thermodynamic parameters can reflect the structural characteristics of relevant melts. However, the fact that the thermodynamic parameters from literature don′t give the value agree with the measured result may be due to unconformity of these parameters to real chemical reactions in metallic melts.
Olander, Donald
2007-01-01
The book’s methodology is unified, concise, and multidisciplinary, allowing students to understand how the principles of thermodynamics apply to all technical fields that touch upon this most fundamental of scientific theories. It also offers a rigorous approach to the quantitative aspects of thermodynamics, accompanied by clear explanations to help students transition smoothly from the physical concepts to their mathematical representations
Thermodynamic Model for Solubility of TcO2•xH2O in Aqueous Oxalate System
Energy Technology Data Exchange (ETDEWEB)
Hess, Nancy J.; Qafoku, Odeta; Xia, Yuanxian; Moore, Dean A.; Felmy, Andrew R.
2008-11-01
The solubility of hydrous technetium (IV) oxide (TcO2•xH2O) was studied across a broad range of pH values extending from 1.5 to 10 and in oxalate concentrations from dilute (10-6 m) to complete saturation with respect to sodium bioxalate at lower pH values and to saturation with respect to sodium oxalate at higher pH values. The solubility was measured at very long equilibriation times (i.e. as long a 1000+ days). The thermodynamic modeling results show that the dominant species in solution must have at least one more hydroxyl moiety present in the complex (e.g. TcO(OH)Ox- versus TcOOx(aq)) than proposed by previous investigators. The inclusion of the single previously unidentified species TcO(OH)Ox- in our aqueous thermodynamic model explains a wider range of observed solubility data for TcO2•xH2O in the presence of oxalate and over a broad range of pH values. Inclusion of this species is also supported by the recently proposed thermodynamic data for the TcO(OH)+ hydrolysis species which shows an enhanced stability for this species at pH values as low as one.
Directory of Open Access Journals (Sweden)
Dagde, Kenneth, K.
2012-11-01
Full Text Available This paper presents a propane precooled mixed refrigerant (C3-MR liquefaction plant with 4 pressure levels of propane cooling operational in Nigeria and demonstrates the procedure for developing a thermodynamic model that predicts the liquefied natural gas (LNG production rate. The model prediction was validated with plant data with a maximum deviation of 3%. The thermodynamic efficiency of the natural gas liquefaction plant was estimated to be 45.1%. Simulations reveals that LNG production rate for the C3-MR plant depends on cooling water supply temperature (1 ͦC rise results to 92 tonnes per day of LNG loss, thermodynamic efficiency of the overall liquefaction process (1% drop results to 215 tonnes per day of LNG loss, LNG outlet temperature (1 ͦC decrease results to 108 tonnes per day of LNG loss, LNG production to feed gas supply ratio (1% rise results to 37 tonnes per day rise in LNG, thermal efficiency of gas turbine drivers (1% drop results to 277 tonnes per day of LNG loss, ambient air temperature (1 ͦC drop results to 67 tonnes per day of LNG increase and feed gas supply pressure.
Modelling of physical and thermodynamic properties in systems containing edible oils and biodiesel
DEFF Research Database (Denmark)
Cunico, Larissa; Ceriani, Roberta; Sarup, Bent
The knowledge of physical and thermodynamic properties of pure components and their mixtures is a basic requirement for performing tasks related to process design, simulation, and optimization and also for performing chemical product design using computer aided molecular/mixture design (CAMD) too...
Derivation of Mayer Series from Canonical Ensemble
Wang, Xian-Zhi
2016-02-01
Mayer derived the Mayer series from both the canonical ensemble and the grand canonical ensemble by use of the cluster expansion method. In 2002, we conjectured a recursion formula of the canonical partition function of a fluid (X.Z. Wang, Phys. Rev. E 66 (2002) 056102). In this paper we give a proof for this formula by developing an appropriate expansion of the integrand of the canonical partition function. We further derive the Mayer series solely from the canonical ensemble by use of this recursion formula.
Mills, Peter
2012-01-01
Ice thickness is an important variable for climate scientists and is still an unsolved problem for satellite remote sensing specialists. There has been some success detecting the thickness of thin ice from microwave radiometers, and with this in mind this study attempts to model the thickness-radiance relation of sea ice at frequencies employed by the Soil Moisture and Ocean Salinity (SMOS) radiometer and the Advanced Microwave Scanning Radiometer (AMSR): between 1.4 and 89 GHz. In the first part of the study, the salinity of the ice was determined by a pair of empirical relationships, while the temperature was determined by a thermodynamic model. Because the thermodynamic model can be used as a simple ice growth model, in this, second part, the salinities are determined by the growth model. Because the model uses two, constant-weather scenarios representing two extremes ("fall freeze-up" and "winter cold snap"), brine expulsion is modelled with a single correction-step founded on mass conservation. The growt...
Mohamed, Samah
2016-03-21
Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important to investigate the combustion behavior of real fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracies in certain portions of the models. This study focuses on updating thermodynamic data and the kinetic reaction mechanism for a gasoline surrogate component, 2-methylhexane, based on recently published thermodynamic group values and rate rules derived from quantum calculations and experiments. Alternative pathways for the isomerization of peroxy-alkylhydroperoxide (OOQOOH) radicals are also investigated. The effects of these updates are compared against new high-pressure shock tube and rapid compression machine ignition delay measurements. It is shown that rate constant modifications are required to improve agreement between kinetic modeling simulations and experimental data. We further demonstrate the ability to optimize the kinetic model using both manual and automated techniques for rate parameter tunings to improve agreement with the measured ignition delay time data. Finally, additional low temperature chain branching reaction pathways are shown to improve the model’s performance. The present approach to model development provides better performance across extended operating conditions while also strengthening the fundamental basis of the model.
Measurements and non-local thermodynamic equilibrium modeling of mid-Z plasma emission
Energy Technology Data Exchange (ETDEWEB)
Jacquet, L., E-mail: laurent.jacquet@cea.fr; Primout, M.; Kaiser, P.; Clouët, J. F.; Girard, F.; Villette, B.; Reverdin, C.; Oudot, G. [CEA, DAM, DIF, F-91297 Arpajon (France)
2015-12-15
The x-ray yields from laser-irradiated thin foils of iron, copper, zinc, and germanium have been measured in the soft and multi-keV x-ray ranges at the OMEGA laser at the Laboratory for Laser Energetics. The incident laser power had a pre-pulse to enhance the x-ray emission of a 1 ns flat-top main pulse. The experimental results have been compared with post-shot simulations performed with the two-dimensional radiation-hydrodynamics code FCI2. A new non-local thermodynamic equilibrium model, NOO-RAD, have been incorporated into FCI2. In this approach, the plasma ionization state is in-line calculated by the atomic physics NOHEL package. In the soft x-ray bands, both simulations using RADIOM [M. Busquet, Phys. Fluids B 5, 4191 (1993)] and NOO-RAD clearly over-predict the powers and energies measured by a broad-band spectrometer. In one case (the iron foil), the discrepancy between the measured and simulated x-ray output is nevertheless significantly reduced when NOO-RAD is used in the simulations. In the multi-keV x-ray bands, the simulations display a strong sensitivity to the coupling between the electron thermal conductivity and the NLTE models, and for some particular combinations of these, provide a close match to the measured emission. The comparison between the measured and simulated H-like to He-like line-intensity ratios deduced from high-resolution spectra indicates higher experimental electron temperatures were achieved, compared to the simulated ones. Measurements of the plasma conditions have been achieved using the Thomson-scattering diagnostic. The electron temperatures are found to range from 3 to 5 keV at the end of the laser pulse and are greater than predicted by the simulations. The measured flow velocities are in reasonable agreement with the calculated ones. This last finding gives us confidence in our numerical predictions for the plasma parameters, which are over that time mainly determined by hydrodynamics, such as the mass densities and