Phase Equilibrium, Chemical Equilibrium, and a Test of the Third Law: Experiments for Physical Chemistry.

Science.gov (United States)

Dannhauser, Walter

1980-01-01

Described is an experiment designed to provide an experimental basis for a unifying point of view (utilizing theoretical framework and chemistry laboratory experiments) for physical chemistry students. Three experiments are described: phase equilibrium, chemical equilibrium, and a test of the third law of thermodynamics. (Author/DS)

Phase equilibrium study of the binary systems (N-hexyl-3-methylpyridinium tosylate ionic liquid + water, or organic solvent)

International Nuclear Information System (INIS)

Domanska, Urszula; Krolikowski, Marek

2011-01-01

Highlights: → Synthesis, DSC, and measurements of phase equilibrium of N-hexyl-3-methylpyridinium tosylate. → Solvents used: water, alcohols, benzene, alkylbenzenes, and aliphatic hydrocarbons. → Correlation with UNIQUAC, Wilson and NRTL models. → Comparison with different tosylate-based ILs. - Abstract: The (solid + liquid) phase equilibrium (SLE) and (liquid + liquid) phase equilibrium (LLE) for the binary systems ionic liquid (IL) N-hexyl-3-methylpyridinium tosylate (p-toluenesulfonate), {([HM 3 Py][TOS] + water, or an alcohol (1-butanol, or 1-hexanol, or 1-octanol, or 1-decanol), or an aromatic hydrocarbon (benzene, toluene, or ethylbenzene, or propylbenzene), or an alkane (n-hexane, n-heptane, n-octane)} have been determined at ambient pressure using a dynamic method. Simple eutectic systems with complete miscibility in the liquid phase were observed for the systems involving water and alcohols. The phase equilibrium diagrams of IL and aromatic or aliphatic hydrocarbons exhibit eutectic systems with immiscibility in the liquid phase with an upper critical solution temperature as for most of the ILs. The correlation of the experimental data has been carried out using the UNIQUAC, Wilson and the non-random two liquid (NRTL) correlation equations. The results reported here have been compared with analogous phase diagrams reported by our group previously for systems containing the tosylate-based ILs.

Equilibrium and non-equilibrium extraction separation of rare earth metals in presence of diethylenetriaminepentaacetic acid in aqueous phase

International Nuclear Information System (INIS)

Azis, Abdul; Teramoto, Masaaki; Matsuyama, Hideto.

1995-01-01

Equilibrium and non-equilibrium extraction separations of rare earth metals were carried out in the presence of chelating agent in the aqueous phase. The separation systems of the rare earth metal mixtures used were Y/Dy, Y/Ho, Y/Er and Y/Tm, and the chelating agent and the extractant were diethylenetriaminepentaacetic acid (DTPA) and bis (2,4,4-trimethylpentyl) phosphinic acid (CYANEXR 272), respectively. For Y/Dy and Y/Ho systems, higher selectivities were obtained in equilibrium separation compared with those in non-equilibrium separation. On the other hand, the selectivities in non-equilibrium separation were higher for Y/Er and Y/Tm systems. In the separation condition suitable to each system, the addition of DTPA to the aqueous phase was found to be very effective for obtaining higher selectivities. The distribution ratios of the rare earth metals and the selectivities in the equilibrium separations obtained experimentally were thoroughly analyzed by considering various equilibria such as the extraction equilibrium and the complex formation equilibrium between rare earth metals and DTPA in the aqueous phase. Moreover, the extraction rates and the selectivities in the non-equilibrium separations were also analyzed by the extraction model considering the dissociation reactions of the rare earth metal-DTPA complexes in the aqueous stagnant layer. Based on these analyses, we presented an index which is useful for selecting the optimum operation mode. Using this index, we can predict that the selectivities under equilibrium conditions are higher than those under non-equilibrium conditions for Y/Dy and Y/Ho systems, while for Y/Er and Y/Tm systems, higher selectivities are obtained under non-equilibrium conditions. The experimental results were in agreement with predictions by this index. Further, the selectivities in various systems including other chelating agents and extractants were discussed based on this index. (J.P.N.)

Speeding up compositional reservoir simulation through an efficient implementation of phase equilibrium calculation

DEFF Research Database (Denmark)

Belkadi, Abdelkrim; Yan, Wei; Moggia, Elsa

2013-01-01

Compositional reservoir simulations are widely used to simulate reservoir processes with strong compositional effects, such as gas injection. The equations of state (EoS) based phase equilibrium calculation is a time consuming part in this type of simulations. The phase equilibrium problem can....... Application of the shadow region method to skip stability analysis can further cut the phase equilibrium calculation time. Copyright 2013, Society of Petroleum Engineers....

A strictly hyperbolic equilibrium phase transition model

International Nuclear Information System (INIS)

Allaire, G; Faccanoni, G; Kokh, S.

2007-01-01

This Note is concerned with the strict hyperbolicity of the compressible Euler equations equipped with an equation of state that describes the thermodynamical equilibrium between the liquid phase and the vapor phase of a fluid. The proof is valid for a very wide class of fluids. The argument only relies on smoothness assumptions and on the classical thermodynamical stability assumptions, that requires a definite negative Hessian matrix for each phase entropy as a function of the specific volume and internal energy. (authors)

CFD analysis of laboratory scale phase equilibrium cell operation

Science.gov (United States)

Jama, Mohamed Ali; Nikiforow, Kaj; Qureshi, Muhammad Saad; Alopaeus, Ville

2017-10-01

For the modeling of multiphase chemical reactors or separation processes, it is essential to predict accurately chemical equilibrium data, such as vapor-liquid or liquid-liquid equilibria [M. Šoóš et al., Chem. Eng. Process.: Process Intensif. 42(4), 273-284 (2003)]. The instruments used in these experiments are typically designed based on previous experiences, and their operation verified based on known equilibria of standard components. However, mass transfer limitations with different chemical systems may be very different, potentially falsifying the measured equilibrium compositions. In this work, computational fluid dynamics is utilized to design and analyze laboratory scale experimental gas-liquid equilibrium cell for the first time to augment the traditional analysis based on plug flow assumption. Two-phase dilutor cell, used for measuring limiting activity coefficients at infinite dilution, is used as a test case for the analysis. The Lagrangian discrete model is used to track each bubble and to study the residence time distribution of the carrier gas bubbles in the dilutor cell. This analysis is necessary to assess whether the gas leaving the cell is in equilibrium with the liquid, as required in traditional analysis of such apparatus. Mass transfer for six different bio-oil compounds is calculated to determine the approach equilibrium concentration. Also, residence times assuming plug flow and ideal mixing are used as reference cases to evaluate the influence of mixing on the approach to equilibrium in the dilutor. Results show that the model can be used to predict the dilutor operating conditions for which each of the studied gas-liquid systems reaches equilibrium.

CFD analysis of laboratory scale phase equilibrium cell operation.

Science.gov (United States)

Jama, Mohamed Ali; Nikiforow, Kaj; Qureshi, Muhammad Saad; Alopaeus, Ville

2017-10-01

For the modeling of multiphase chemical reactors or separation processes, it is essential to predict accurately chemical equilibrium data, such as vapor-liquid or liquid-liquid equilibria [M. Šoóš et al., Chem. Eng. Process Intensif. 42(4), 273-284 (2003)]. The instruments used in these experiments are typically designed based on previous experiences, and their operation verified based on known equilibria of standard components. However, mass transfer limitations with different chemical systems may be very different, potentially falsifying the measured equilibrium compositions. In this work, computational fluid dynamics is utilized to design and analyze laboratory scale experimental gas-liquid equilibrium cell for the first time to augment the traditional analysis based on plug flow assumption. Two-phase dilutor cell, used for measuring limiting activity coefficients at infinite dilution, is used as a test case for the analysis. The Lagrangian discrete model is used to track each bubble and to study the residence time distribution of the carrier gas bubbles in the dilutor cell. This analysis is necessary to assess whether the gas leaving the cell is in equilibrium with the liquid, as required in traditional analysis of such apparatus. Mass transfer for six different bio-oil compounds is calculated to determine the approach equilibrium concentration. Also, residence times assuming plug flow and ideal mixing are used as reference cases to evaluate the influence of mixing on the approach to equilibrium in the dilutor. Results show that the model can be used to predict the dilutor operating conditions for which each of the studied gas-liquid systems reaches equilibrium.

A model for non-equilibrium, non-homogeneous two-phase critical flow

International Nuclear Information System (INIS)

Bassel, Wageeh Sidrak; Ting, Daniel Kao Sun

1999-01-01

Critical two phase flow is a very important phenomena in nuclear reactor technology for the analysis of loss of coolant accident. Several recent papers, Lee and Shrock (1990), Dagan (1993) and Downar (1996) , among others, treat the phenomena using complex models which require heuristic parameters such as relaxation constants or interfacial transfer models. In this paper a mathematical model for one dimensional non equilibrium and non homogeneous two phase flow in constant area duct is developed. The model is constituted of three conservation equations type mass ,momentum and energy. Two important variables are defined in the model: equilibrium constant in the energy equation and the impulse function in the momentum equation. In the energy equation, the enthalpy of the liquid phase is determined by a linear interpolation function between the liquid phase enthalpy at inlet condition and the saturated liquid enthalpy at local pressure. The interpolation coefficient is the equilibrium constant. The momentum equation is expressed in terms of the impulse function. It is considered that there is slip between the liquid and vapor phases, the liquid phase is in metastable state and the vapor phase is in saturated stable state. The model is not heuristic in nature and does not require complex interface transfer models. It is proved numerically that for the critical condition the partial derivative of two phase pressure drop with respect to the local pressure or to phase velocity must be zero.This criteria is demonstrated by numerical examples. The experimental work of Fauske (1962) and Jeandey (1982) were analyzed resulting in estimated numerical values for important parameters like slip ratio, equilibrium constant and two phase frictional drop. (author)

Modeling of two-phase flow with thermal and mechanical non-equilibrium

International Nuclear Information System (INIS)

Houdayer, G.; Pinet, B.; Le Coq, G.; Reocreux, M.; Rousseau, J.C.

1977-01-01

To improve two-phase flow modeling by taking into account thermal and mechanical non-equilibrium a joint effort on analytical experiment and physical modeling has been undertaken. A model describing thermal non-equilibrium effects is first presented. A correlation of mass transfer has been developed using steam water critical flow tests. This model has been used to predict in a satisfactory manner blowdown tests. It has been incorporated in CLYSTERE system code. To take into account mechanical non-equilibrium, a six equations model is written. To get information on the momentum transfers special nitrogen-water tests have been undertaken. The first results of these studies are presented

Phase transformations and systems driven far from equilibrium

International Nuclear Information System (INIS)

Ma, E.; Atzmon, M.; Bellon, P.; Trivedi, R.

1998-01-01

This volume compiles invited and contributed papers that were presented at Symposium B of the 1997 Materials Research Society Fall Meeting, Phase Transformations and Systems Driven Far From Equilibrium, which was held December 1--5, in Boston, Massachusetts. While this symposium followed the tradition of previous MRS symposia on the fundamental topic of phase transformations, this year the emphasis was on materials systems driven far from equilibrium. The central theme of the majority of the work presented is the understanding of the thermodynamics and kinetics of phase transformations, with significant coverage of metastable materials and externally forced transformations driven, for example, by energy beams or mechanical deformation. The papers are arranged in seven sections: solidification theory and experiments; nucleation; solid state transformations and microstructural evolution; beam-induced transformations; amorphous solids; interfacial and thin film transformations; and nanophases and mechanical alloying. One hundred three papers have been processed separately for inclusion on the data base

Cosolutes effects on aqueous two-phase systems equilibrium formation studied by physical approaches.

Science.gov (United States)

Bertoluzzo, M Guadalupe; Rigatuso, Rubén; Farruggia, Beatriz; Nerli, Bibiana; Picó, Guillermo

2007-10-01

The effect of urea and sodium salts of monovalent halides on the aqueous polyethyleneglycol solution and binodal diagrams of polyethyleneglycol-potassium phosphate (polyethyleneglycol of molecular mass 1500, 4000, 6000 and 8000) were studied using different physical approaches. The effect of these solutes on the binodal diagram for polyethyleneglycol-potassium phosphate was also investigated. The cosolutes affected in a significant manner the water structured around the ethylene chain of polyethyleneglycol inducing a lost of this. The equilibrium curves for the aqueous two-phase systems were fitting very well by a sigmoidal function with two parameters, which are closely related with the cosolute structure making or breaking capacity on the water ordered.

A development of multi-Species mass transport model considering thermodynamic phase equilibrium

DEFF Research Database (Denmark)

Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn

2008-01-01

) variation in solid-phase composition when using different types of cement, (ii) physicochemical evaluation of steel corrosion initiation behaviour by calculating the molar ratio of chloride ion to hydroxide ion [Cl]/[OH] in pore solution, (iii) complicated changes of solid-phase composition caused......In this paper, a multi-species mass transport model, which can predict time dependent variation of pore solution and solid-phase composition due to the mass transport into the hardened cement paste, has been developed. Since most of the multi-species models established previously, based...... on the Poisson-Nernst-Planck theory, did not involve the modeling of chemical process, it has been coupled to thermodynamic equilibrium model in this study. By the coupling of thermodynamic equilibrium model, the multi-species model could simulate many different behaviours in hardened cement paste such as: (i...

Ordered phase and non-equilibrium fluctuation in stock market

Science.gov (United States)

Maskawa, Jun-ichi

2002-08-01

We analyze the statistics of daily price change of stock market in the framework of a statistical physics model for the collective fluctuation of stock portfolio. In this model the time series of price changes are coded into the sequences of up and down spins, and the Hamiltonian of the system is expressed by spin-spin interactions as in spin glass models of disordered magnetic systems. Through the analysis of Dow-Jones industrial portfolio consisting of 30 stock issues by this model, we find a non-equilibrium fluctuation mode on the point slightly below the boundary between ordered and disordered phases. The remaining 29 modes are still in disordered phase and well described by Gibbs distribution. The variance of the fluctuation is outlined by the theoretical curve and peculiarly large in the non-equilibrium mode compared with those in the other modes remaining in ordinary phase.

A non-equilibrium phase transition in a dissipative forest model

International Nuclear Information System (INIS)

Messer, Joachim A.

2009-01-01

The shape of the biostress force for a stressed Lotka-Volterra network is for the first time derived from Lindblad's dissipative dynamics. Numerical solutions for stressed prey-predator systems with limited resources show a threshold. A non-equilibrium phase transition to a phase with ecosystem dying after a few enforced oscillations (waldsterben phase) occurs.

High-pressure phase equilibrium data for systems with carbon dioxide, α-humulene and trans-caryophyllene

International Nuclear Information System (INIS)

Michielin, Eliane M.Z.; Rosso, Sibele R.; Franceschi, Elton; Borges, Gustavo R.; Corazza, Marcos L.; Oliveira, J. Vladimir; Ferreira, Sandra R.S.

2009-01-01

The aim of this work is to report phase equilibrium data for the binary systems (CO 2 + α-humulene) and (CO 2 + trans-caryophyllene), and for the ternary system (CO 2 + α-humulene + trans-caryophyllene). Results from literature show that α-humulene and trans-caryophyllene are the main compounds responsible for the anti-inflammatory and anti-allergic characteristics attributed to the medicinal plant Cordia verbenacea D.C., hence giving importance to the phase behaviour investigation performed in this work. Phase equilibrium experiments were performed in a high-pressure, variable-volume view cell over the temperature range of T = (303 to 343) K and pressures up to 20 MPa. (Liquid + liquid) and (vapour + liquid + liquid) equilibrium were observed at T = 303 K, while (vapour + liquid) phase transitions were verified to occur from T = (313 to 343) K, for all systems studied. Thermodynamic modelling was performed using the Peng-Robinson equation of state and the classical quadratic mixing rules, with a satisfactory agreement between experimental and calculated values

Gauge/gravity duality. From quantum phase transitions towards out-of-equilibrium physics

International Nuclear Information System (INIS)

Ngo Thanh, Hai

2011-01-01

In this dissertation we use gauge/gravity duality to investigate various phenomena of strongly coupled field theories. Of special interest are quantum phase transitions, quantum critical points, transport phenomena of charges and the thermalization process of strongly coupled medium. The systems studied in this thesis might be used as models for describing condensed matter physics in a superfluid phase near the quantum critical point and the physics of quark-gluon plasma (QGP), a deconfinement phase of QCD, which has been recently created at the Relativistic Heavy Ion Collider (RHIC). Moreover, we follow the line of considering different gravity setups whose dual field descriptions show interesting phenomena of systems in thermal equilibrium, slightly out-of-equilibrium and far-from-equilibrium. We first focus on systems in equilibrium and construct holographic superfluids at finite baryon and isospin charge densities. For that we use two different approaches, the bottom-up with an U(2) Einstein-Yang-Mills theory with back-reaction and the top-down approach with a D3/D7 brane setup with two coincident D7-brane probes. In both cases we observe phase transitions from a normal to a superfluid phase at finite and also at zero temperature. In our setup, the gravity duals of superfluids are Anti-de Sitter black holes which develop vector-hair. Studying the order of phase transitions at zero temperature, in the D3/D7 brane setup we always find a second order phase transition, while in the Einstein-Yang-Mills theory, depending on the strength of the back-reaction, we obtain a continuous or first order transition. We then move to systems which are slightly out-of-equilibrium. Using the D3/D7 brane setup with N c coincident D3-branes and N f coincident D7-brane probes, we compute transport coefficients associated with massive N=2 supersymmetric hypermultiplet fields propagating through an N=4 SU(N c ) super Yang-Mills plasma in the limit of N f c . Introducing a baryon

Gauge/gravity duality. From quantum phase transitions towards out-of-equilibrium physics

Energy Technology Data Exchange (ETDEWEB)

Ngo Thanh, Hai

2011-05-02

In this dissertation we use gauge/gravity duality to investigate various phenomena of strongly coupled field theories. Of special interest are quantum phase transitions, quantum critical points, transport phenomena of charges and the thermalization process of strongly coupled medium. The systems studied in this thesis might be used as models for describing condensed matter physics in a superfluid phase near the quantum critical point and the physics of quark-gluon plasma (QGP), a deconfinement phase of QCD, which has been recently created at the Relativistic Heavy Ion Collider (RHIC). Moreover, we follow the line of considering different gravity setups whose dual field descriptions show interesting phenomena of systems in thermal equilibrium, slightly out-of-equilibrium and far-from-equilibrium. We first focus on systems in equilibrium and construct holographic superfluids at finite baryon and isospin charge densities. For that we use two different approaches, the bottom-up with an U(2) Einstein-Yang-Mills theory with back-reaction and the top-down approach with a D3/D7 brane setup with two coincident D7-brane probes. In both cases we observe phase transitions from a normal to a superfluid phase at finite and also at zero temperature. In our setup, the gravity duals of superfluids are Anti-de Sitter black holes which develop vector-hair. Studying the order of phase transitions at zero temperature, in the D3/D7 brane setup we always find a second order phase transition, while in the Einstein-Yang-Mills theory, depending on the strength of the back-reaction, we obtain a continuous or first order transition. We then move to systems which are slightly out-of-equilibrium. Using the D3/D7 brane setup with N{sub c} coincident D3-branes and N{sub f} coincident D7-brane probes, we compute transport coefficients associated with massive N=2 supersymmetric hypermultiplet fields propagating through an N=4 SU(N{sub c}) super Yang-Mills plasma in the limit of N{sub f}<

Phase equilibrium in a polarized saturated 3He-4He mixture

International Nuclear Information System (INIS)

Rodrigues, A.; Vermeulen, G.

1997-01-01

We present experimental results on the phase equilibrium of a saturated 3 He- 4 He mixture, which has been cooled to a temperature of 10-15 mK and polarized in a 4 He circulating dilution refrigerator to a stationary polarization of 15 %, 7 times higher than the equilibrium polarization in the external field of 7 T. The pressure dependence of the polarization enhancement in the refrigerator shows that the molar susceptibilities of the concentrated and dilute phase of a saturated 3 He- 4 He mixture are equal at p = 2.60 ± 0.04 bar. This result affects the Fermi liquid parameters of the dilute phase. The osmotic pressure in the dilute phase has been measured as a function of the polarization of the coexisting concentrated phase up to 15 %. We find that the osmotic pressure at low polarization ( < 7 % ) agrees well with thermodynamics using the new Fermi liquid parameters of the dilute phase

Thermodynamic behavior of poly(3-alkyl thiophene) blends: Equilibrium cocrystal formation and phase segregation.

Science.gov (United States)

Pal, Susmita; Nandi, Arun K

2005-02-24

The equilibrium cocrystal formation of poly(3-alkyl thiophene) (P3AT) blends has been studied by isothermal cocrystallization in a differential scanning calorimeter (DSC-7). The equilibrium melting points (T(m)0) of the cocrystals are measured using the Hoffman-Weeks extrapolation procedure. The equilibrium phase diagrams are of three different types: (a) concave upward, (b) linear, and (c) linear with phase separation at higher content of lower melting component. The phase diagram nature depends on the regioregularity difference and also on the difference in the number of carbon atoms in the pendent alkyl group of the components. The origin of biphasic nature of type "c" phase diagram has been explored from the glass transition temperature (Tg) measurement using a dynamic mechanical analyzer. The biphasic compositions show two glass transition temperatures (Tg) as well as two beta transition temperatures (T beta). The T(g)s of phase-separated regions correspond to almost the component values but the T(beta)s correspond to that of a lower (T beta) component value, and the other is higher than that of the higher (T beta) component value. Possible reasons are discussed from the interchain lamella thickness in the P3AT blends and molecular modeling using molecular mechanics program.

SOLGASMIX-PV, Chemical System Equilibrium of Gaseous and Condensed Phase Mixtures

International Nuclear Information System (INIS)

Besmann, T.M.

1986-01-01

1 - Description of program or function: SOLGASMIX-PV, which is based on the earlier SOLGAS and SOLGASMIX codes, calculates equilibrium relationships in complex chemical systems. Chemical equilibrium calculations involve finding the system composition, within certain constraints, which contains the minimum free energy. The constraints are the preservation of the masses of each element present and either constant pressure or volume. SOLGASMIX-PV can calculate equilibria in systems containing a gaseous phase, condensed phase solutions, and condensed phases of invariant and variable stoichiometry. Either a constant total gas volume or a constant total pressure can be assumed. Unit activities for condensed phases and ideality for solutions are assumed, although nonideal systems can be handled provided activity coefficient relationships are available. 2 - Restrictions on the complexity of the problem: The program is designed to handle a maximum of 20 elements, 99 substances, and 10 mixtures, where the gas phase is considered a mixture. Each substance is either a gas or condensed phase species, or a member of a condensed phase mixture

High-pressure phase equilibrium data for systems with carbon dioxide, {alpha}-humulene and trans-caryophyllene

Energy Technology Data Exchange (ETDEWEB)

Michielin, Eliane M.Z.; Rosso, Sibele R [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil); Franceschi, Elton; Borges, Gustavo R; Corazza, Marcos L; Oliveira, J Vladimir [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim, RS, 99700-000 (Brazil); Ferreira, Sandra R.S. [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil)], E-mail: sandra@enq.ufsc.br

2009-01-15

The aim of this work is to report phase equilibrium data for the binary systems (CO{sub 2} + {alpha}-humulene) and (CO{sub 2} + trans-caryophyllene), and for the ternary system (CO{sub 2} + {alpha}-humulene + trans-caryophyllene). Results from literature show that {alpha}-humulene and trans-caryophyllene are the main compounds responsible for the anti-inflammatory and anti-allergic characteristics attributed to the medicinal plant Cordia verbenacea D.C., hence giving importance to the phase behaviour investigation performed in this work. Phase equilibrium experiments were performed in a high-pressure, variable-volume view cell over the temperature range of T = (303 to 343) K and pressures up to 20 MPa. (Liquid + liquid) and (vapour + liquid + liquid) equilibrium were observed at T = 303 K, while (vapour + liquid) phase transitions were verified to occur from T = (313 to 343) K, for all systems studied. Thermodynamic modelling was performed using the Peng-Robinson equation of state and the classical quadratic mixing rules, with a satisfactory agreement between experimental and calculated values.

Discussions on the non-equilibrium effects in the quantitative phase field model of binary alloys

International Nuclear Information System (INIS)

Zhi-Jun, Wang; Jin-Cheng, Wang; Gen-Cang, Yang

2010-01-01

All the quantitative phase field models try to get rid of the artificial factors of solutal drag, interface diffusion and interface stretch in the diffuse interface. These artificial non-equilibrium effects due to the introducing of diffuse interface are analysed based on the thermodynamic status across the diffuse interface in the quantitative phase field model of binary alloys. Results indicate that the non-equilibrium effects are related to the negative driving force in the local region of solid side across the diffuse interface. The negative driving force results from the fact that the phase field model is derived from equilibrium condition but used to simulate the non-equilibrium solidification process. The interface thickness dependence of the non-equilibrium effects and its restriction on the large scale simulation are also discussed. (cross-disciplinary physics and related areas of science and technology)

Condition of Mechanical Equilibrium at the Phase Interface with Arbitrary Geometry

Science.gov (United States)

Zubkov, V. V.; Zubkova, A. V.

2017-09-01

The authors produced an expression for the mechanical equilibrium condition at the phase interface within the force definition of surface tension. This equilibrium condition is the most general one from the mathematical standpoint and takes into account the three-dimensional aspect of surface tension. Furthermore, the formula produced allows describing equilibrium on the fractal surface of the interface. The authors used the fractional integral model of fractal distribution and took the fractional order integrals over Euclidean space instead of integrating over the fractal set.

Acid-base equilibrium. A thermodynamic study of formation and stability of the Bi-2223 phase

International Nuclear Information System (INIS)

Xi, Z.; Zhou, L.

1993-01-01

A general acid-base equilibrium theory was proposed to explain the formation and stability of the Bi-2223 phase based on the Lewis acid base theory and principle of metallurgical physical chemistry. The acid-base nature of oxide was defined according to the electrostatic force between cation and oxygen anion. A series of experimental facts were systematically explained based on the theory: substitution of Bi for Ca in the Pb-free 2223 phase, and the effect of substitution of the high-valent cation for Bi 3+ ; oxygen-pressure atmosphere, and the heat-schocking technique on the formation and stability of the 2223 phase. 14 refs., 2 tabs

Thermal equilibrium during the electroweak phase transition

International Nuclear Information System (INIS)

Tetradis, N.

1991-12-01

The effective potential for the standard model develops a barrier, at temperatures around the electroweak scale, which separates the minimum at zero field and a deeper non-zero minimum. This could create out of equilibrium conditions by inducing the localization of the Higgs field in a metastable state around zero. In this picture vacuum decay would occur through bubble nucleation. I show that there is an upper bound on the Higgs mass for the above scenario to be realized. The barrier must be high enough to prevent thermal fluctuations of the Higgs expectation value from establishing thermal equilibrium between the two minima. The upper bound is estimated to be lower than the experimental lower limit. This is also imposes constraints on extensions of the standard model constructed in order to generate a strongly first order phase transition. (orig.)

Phase rule calculations and the thermodynamics of reactive systems under chemical equilibrium

Directory of Open Access Journals (Sweden)

PLATT G. M.

1999-01-01

Full Text Available In this paper, we examine the resolution of some phase rule problems within the context of multiple chemical equilibrium reactions, using cubic equations of state and an activity coefficient model. Bubble and dew reactive surfaces, reactive azeotropic loci and reactive critical loci are generated and presented in graphical form. Also isobaric bubble and dew reactive enthalpy loci, which may be useful in the modeling of reactive distillation operations, are depicted. All the formalism here employed is developed within the coordinate transformation of Ung and Doherty, which is appropriate for equilibrium reactive or multireactive systems. The major contribution of this work is the determination of critical loci for reactive or multireactive equilibrium systems. Since it is known that for some class of chemical reactions the kinetics and product distribution exhibit high sensitivity to pressure near criticality, the present study may be useful as a predicting tool in these cases if the chemical equilibrium condition is not too far from the real phenomenon.

A phase-field model for non-equilibrium solidification of intermetallics

International Nuclear Information System (INIS)

Assadi, H.

2007-01-01

Intermetallics may exhibit unique solidification behaviour-including slow growth kinetics, anomalous partitioning and formation of unusual growth morphologies-because of departure from local equilibrium. A phase-field model is developed and used to illustrate these non-equilibrium effects in solidification of a prototype B2 intermetallic phase. The model takes sublattice compositions as primary field variables, from which chemical long-range order is derived. The diffusive reactions between the two sublattices, and those between each sublattice and the liquid phase are taken as 'internal' kinetic processes, which take place within control volumes of the system. The model can thus capture solute and disorder trapping effects, which are consistent-over a wide range of the solid/liquid interface thickness-with the predictions of the sharp-interface theory of solute and disorder trapping. The present model can also take account of solid-state ordering and thus illustrate the effects of chemical ordering on microstructure formation and crystal growth kinetics

Entropy analysis on non-equilibrium two-phase flow models

International Nuclear Information System (INIS)

Karwat, H.; Ruan, Y.Q.

1995-01-01

A method of entropy analysis according to the second law of thermodynamics is proposed for the assessment of a class of practical non-equilibrium two-phase flow models. Entropy conditions are derived directly from a local instantaneous formulation for an arbitrary control volume of a structural two-phase fluid, which are finally expressed in terms of the averaged thermodynamic independent variables and their time derivatives as well as the boundary conditions for the volume. On the basis of a widely used thermal-hydraulic system code it is demonstrated with practical examples that entropy production rates in control volumes can be numerically quantified by using the data from the output data files. Entropy analysis using the proposed method is useful in identifying some potential problems in two-phase flow models and predictions as well as in studying the effects of some free parameters in closure relationships

Entropy analysis on non-equilibrium two-phase flow models

Energy Technology Data Exchange (ETDEWEB)

Karwat, H.; Ruan, Y.Q. [Technische Universitaet Muenchen, Garching (Germany)

1995-09-01

A method of entropy analysis according to the second law of thermodynamics is proposed for the assessment of a class of practical non-equilibrium two-phase flow models. Entropy conditions are derived directly from a local instantaneous formulation for an arbitrary control volume of a structural two-phase fluid, which are finally expressed in terms of the averaged thermodynamic independent variables and their time derivatives as well as the boundary conditions for the volume. On the basis of a widely used thermal-hydraulic system code it is demonstrated with practical examples that entropy production rates in control volumes can be numerically quantified by using the data from the output data files. Entropy analysis using the proposed method is useful in identifying some potential problems in two-phase flow models and predictions as well as in studying the effects of some free parameters in closure relationships.

Gas-phase water-mediated equilibrium between methylglyoxal and its geminal diol

Science.gov (United States)

Axson, Jessica L.; Takahashi, Kaito; De Haan, David O.; Vaida, Veronica

2010-01-01

In aqueous solution, aldehydes, and to a lesser extent ketones, hydrate to form geminal diols. We investigate the hydration of methylglyoxal (MG) in the gas phase, a process not previously considered to occur in water-restricted environments. In this study, we spectroscopically identified methylglyoxal diol (MGD) and obtained the gas-phase partial pressures of MG and MGD. These results, in conjunction with the relative humidity, were used to obtain the equilibrium constant, KP, for the water-mediated hydration of MG in the gas phase. The Gibbs free energy for this process, ΔG°, obtained as a result, suggests a larger than expected gas-phase diol concentration. This may have significant implications for understanding the role of organics in atmospheric chemistry. PMID:20142510

Phase coexistence in thin liquid films stabilized by colloidal particles: equilibrium and non-equilibrium properties

International Nuclear Information System (INIS)

Blawzdziewicz, J.; Wajnryb, E.

2005-01-01

Phase equilibria between regions of different thickness in thin liquid films stabilized by colloidal particles are investigated using a quasi-two-dimensional thermodynamic formalism. Appropriate equilibrium conditions for the film tension, normal pressure, and chemical potential of the particles in the film are formulated, and it is shown that the relaxation of these parameters occurs consecutively on three distinct time scales. Film stratification is described quantitatively for a hard-sphere suspension using a Monte-Carlo method to evaluate thermodynamic equations of state. Coexisting phases are determined for systems in constrained- and full-equilibrium states that correspond to different stages of film relaxation. We also evaluated the effective viscosity coefficients for two-dimensional compressional and shear flows of a film and the self and collective mobility coefficients of the stabilizing particles. The hydrodynamic calculations were performed using a multiple-reflection representation of Stokes flow between two free surfaces. In this approach, the particle-laden film is equivalent to a periodic system of spheres with a unit cell that is much smaller in the transverse direction than in the lateral direction. (author)

The Kibble-Zurek mechanism in phase transitions of non-equilibrium systems

Science.gov (United States)

Cheung, Hil F. H.; Patil, Yogesh S.; Date, Aditya G.; Vengalattore, Mukund

2017-04-01

We experimentally realize a driven-dissipative phase transition using a mechanical parametric amplifier to demonstrate key signatures of a second order phase transition, including a point where the susceptibilities and relaxation time scales diverge, and where the system exhibits a spontaneous breaking of symmetry. Though reminiscent of conventional equilibrium phase transitions, it is unclear if such driven-dissipative phase transitions are amenable to the conventional Landau-Ginsburg-Wilson paradigm, which relies on concepts of scale invariance and universality, and recent work has shown that such phase transitions can indeed lie beyond such conventional universality classes. By quenching the system past the critical point, we investigate the dynamics of the emergent ordered phase and find that our measurements are in excellent agreement with the Kibble-Zurek mechanism. In addition to verifying the Kibble-Zurek hypothesis in driven-dissipative phase transitions for the first time, we also demonstrate that the measured critical exponents accurately reflect the interplay between intrinsic coherent dynamics and environmental correlations, showing a clear departure from mean field exponents in the case of non-Markovian system-bath interactions. We further discuss how reservoir engineering and the imposition of artificial environmental correlations can result in the stabilization of novel many-body quantum phases and aid in the creation of exotic non-equilibrium states of matter.

Application of non-equilibrium thermodynamics to two-phase flows with a change of phase

International Nuclear Information System (INIS)

Delhaye, J.M.

1969-01-01

In this report we use the methods of non-equilibrium thermodynamics in two-phase flows. This paper follows a prior one in which we have studied the conservation laws and derived the general equations of two-phase flow. In the first part the basic ideas of thermodynamics of irreversible systems are given. We follow the classical point of view. The second part is concerned with the derivation of a closed set of equations for the two phase elementary volume model. In this model we assume that the elementary volume contains two phases and that it is possible to define a volumetric local concentration. To obtain the entropy balance we can choose either the reversibility of the barycentric motion or the reversibility of each phase. We adopt the last assumption and our derivation is the same as this of I.Prigogine and P. Mazur about the hydrodynamics of liquid helium. The scope of this work is not to find a general solution to the problems of two phase flows but to obtain a new set of equations which may be used to explain some characteristic phenomena of two-phase flow such as wave propagation or critical states. (author) [fr

The structural phase diagram and oxygen equilibrium partial pressure of YBa2CU3O6+x studied by neutron powder diffraction and gas volumetry

DEFF Research Database (Denmark)

Andersen, N.H.; Lebech, B.; Poulsen, H.F.

1990-01-01

An experimental technique based on neutron powder diffraction and gas volumetry is presented and used to study the structural phase diagram of YBa2Cu3O6+x under equilibrium conditions in an extended part of (x, T)-phase (0.15

Global phase equilibrium calculations: Critical lines, critical end points and liquid-liquid-vapour equilibrium in binary mixtures

DEFF Research Database (Denmark)

Cismondi, Martin; Michelsen, Michael Locht

2007-01-01

A general strategy for global phase equilibrium calculations (GPEC) in binary mixtures is presented in this work along with specific methods for calculation of the different parts involved. A Newton procedure using composition, temperature and Volume as independent variables is used for calculation...

Kinetic and equilibrium study for the sorption of Pb(II) ions from ...

African Journals Online (AJOL)

Kinetic and equilibrium study for the sorption of Pb(II) ions from aqueous phase by water hyacinth ( Eichhornia crassipes ) ... Bulletin of the Chemical Society of Ethiopia ... Abstract. This paper reports the kinetic and equilibrium studies of Eichhornia crassipes root biomass as a biosorbent for Pb(II) ions from aqueous system.

Phase equilibrium measurements of structure II clathrate hydrates of hydrogen with various promoters

NARCIS (Netherlands)

Torres Trueba, A.; Rovetto, L.J.; Florusse, L.J.; Kroon, M.C.; Peters, C.J.

2011-01-01

Phase equilibrium measurements of single and mixed organic clathrate hydrates with hydrogen were determined within a pressure range of 2.0–14.0 MPa. The organic compounds studied were furan, 2,5-dihydrofuran, tetrahydropyran, 1,3-dioxolane and cyclopentane. These organic compounds are known to form

Modelling of diffusion from equilibrium diffraction fluctuations in ordered phases

International Nuclear Information System (INIS)

Arapaki, E.; Argyrakis, P.; Tringides, M.C.

2008-01-01

Measurements of the collective diffusion coefficient D c at equilibrium are difficult because they are based on monitoring low amplitude concentration fluctuations generated spontaneously, that are difficult to measure experimentally. A new experimental method has been recently used to measure time-dependent correlation functions from the diffraction intensity fluctuations and was applied to measure thermal step fluctuations. The method has not been applied yet to measure superstructure intensity fluctuations in surface overlayers and to extract D c . With Monte Carlo simulations we study equilibrium fluctuations in Ising lattice gas models with nearest neighbor attractive and repulsive interactions. The extracted diffusion coefficients are compared to the ones obtained from equilibrium methods. The new results are in good agreement with the results from the other methods, i.e., D c decreases monotonically with coverage Θ for attractive interactions and increases monotonically with Θ for repulsive interactions. Even the absolute value of D c agrees well with the results obtained with the probe area method. These results confirm that this diffraction based method is a novel, reliable way to measure D c especially within the ordered region of the phase diagram when the superstructure spot has large intensity

Phase diagram and structural evolution of tin/indium (Sn/In) nanosolder particles: from a non-equilibrium state to an equilibrium state.

Science.gov (United States)

Shu, Yang; Ando, Teiichi; Yin, Qiyue; Zhou, Guangwen; Gu, Zhiyong

2017-08-31

A binary system of tin/indium (Sn/In) in the form of nanoparticles was investigated for phase transitions and structural evolution at different temperatures and compositions. The Sn/In nanosolder particles in the composition range of 24-72 wt% In were synthesized by a surfactant-assisted chemical reduction method under ambient conditions. The morphology and microstructure of the as-synthesized nanoparticles were analyzed by scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED) and X-ray diffraction (XRD). HRTEM and SAED identified InSn 4 and In, with some Sn being detected by XRD, but no In 3 Sn was observed. The differential scanning calorimetry (DSC) thermographs of the as-synthesized nanoparticles exhibited an endothermic peak at around 116 °C, which is indicative of the metastable eutectic melting of InSn 4 and In. When the nanosolders were subjected to heat treatment at 50-225 °C, the equilibrium phase In 3 Sn appeared while Sn disappeared. The equilibrium state was effectively attained at 225 °C. A Tammann plot of the DSC data of the as-synthesized nanoparticles indicated that the metastable eutectic composition is about 62% In, while that of the DSC data of the 225 °C heat-treated nanoparticles yielded a eutectic composition of 54% In, which confirmed the attainment of the equilibrium state at 225 °C. The phase boundaries estimated from the DSC data of heat-treated Sn/In nanosolder particles matched well with those in the established Sn-In equilibrium phase diagram. The phase transition behavior of Sn/In nanosolders leads to a new understanding of binary alloy particles at the nanoscale, and provides important information for their low temperature soldering processing and applications.

Two-phase quasi-equilibrium in β-type Ti-based bulk metallic glass composites

Science.gov (United States)

Zhang, L.; Pauly, S.; Tang, M. Q.; Eckert, J.; Zhang, H. F.

2016-01-01

The microstructural evolution of cast Ti/Zr-based bulk metallic glass composites (BMGCs) containing β-Ti still remains ambiguous. This is why to date the strategies and alloys suitable for producing such BMGCs with precisely controllable volume fractions and crystallite sizes are still rather limited. In this work, a Ti-based BMGC containing β-Ti was developed in the Ti-Zr-Cu-Co-Be system. The glassy matrix of this BMGC possesses an exceptional glass-forming ability and as a consequence, the volume fractions as well as the composition of the β-Ti dendrites remain constant over a wide range of cooling rates. This finding can be explained in terms of a two-phase quasi-equilibrium between the supercooled liquid and β-Ti, which the system attains on cooling. The two-phase quasi-equilibrium allows predicting the crystalline and glassy volume fractions by means of the lever rule and we succeeded in reproducing these values by slight variations in the alloy composition at a fixed cooling rate. The two-phase quasi-equilibrium could be of critical importance for understanding and designing the microstructures of BMGCs containing the β-phase. Its implications on the nucleation and growth of the crystalline phase are elaborated. PMID:26754315

Analysing chemical equilibrium conditions when studying butyl acetate synthesis

OpenAIRE

Álvaro Orjuela Londoño; Fernando Leiva Lenis; Luis Alejandro Boyacá Mendivelso; Gerardo Rodríguez Niño; Luis María Carballo Suárez

2010-01-01

This work studied the liquid phase of acetic acid and butyl alcohol esterification reaction (P atm = 560 mmHg),using an ion exchange resin (Lewatit K-2431) as catalyst. A set of assays were carried out for determining the effect of catalyst load, temperature and molar ratio (acid/alcohol) on chemical equilibrium constant. Components’ selective sorption on the resin matrix was noticed; its effect on equilibrium conditions was verified, by using different acid/alcohol starting ratios. A non-ide...

Lithium isotope separation factors of some two-phase equilibrium systems

International Nuclear Information System (INIS)

Palko, A.A.; Drury, J.S.; Begun, G.M.

1976-01-01

Isotope separation factors of seventeen two-phase equilibrium systems for lithium isotope enrichment have been determined. In all cases, lithium amalgam was used as one of the lithium-containing phases and was equilibrated with an aqueous or organic phase containing a lithium compound. In all systems examined, isotopic exchange was found to be extremely rapid, and 6 Li was concentrated in the amalgam phase. The isotopic separation factor for the LiOH(aqueous) vs Li(amalgam) system has been studied as a function of temperature from -2 to 80 degreeC. The values obtained have been compared with the ''electrolysis'' and exchange separation factors given in the literature. The two-phase systems, LiCl(ethylenediamine) vs Li(amalgam) and LiCl(propylenediamine) vs Li(amalgam), have been studied, and the isotopic separation factors have been determined as functions of the temperature. The factors for the two systems have been found to be substantially the same (within limits of the errors involved) over the temperature range studied (0 to 100 degreeC) as those for the aqueous system. The isotopic separation factors for the seventeen systems have been tabulated, and correlations have been drawn that show the salt and solvent effects upon the values obtained

Experimental Phase Equilibria Studies of the Pb-Fe-O System in Air, in Equilibrium with Metallic Lead and at Intermediate Oxygen Potentials

Science.gov (United States)

Shevchenko, M.; Jak, E.

2017-12-01

The phase equilibria information on the Pb-Fe-O system is of practical importance for the improvement of the existing thermodynamic database of lead-containing slag systems (Pb-Zn-Fe-Cu-Si-Ca-Al-Mg-O). Phase equilibria of the Pb-Fe-O system have been investigated: (a) in air at temperatures between 1053 K and 1373 K (780 °C and 1100 °C); (b) in equilibrium with metallic lead at temperatures between 1053 K and 1373 K (780 °C and 1100 °C); and (c) at intermediate oxidation conditions for the liquid slag in equilibrium with two solids (spinel + magnetoplumbite), at temperatures between 1093 K and 1373 K (820 °C and 1100 °C). The high-temperature equilibration/quenching/electron probe X-ray microanalysis technique has been used to accurately determine the compositions of the phases in equilibrium in the system. The Pb and Fe concentrations in the phases were determined directly; preliminary thermodynamic modeling with FactSage was used to estimate the ferrous-to-ferric ratios and to present the results in the ternary diagram.

Treatment of two-phase turbulent mixing, void drift and diversion cross-flow in a hydraulically non-equilibrium subchannel flow

International Nuclear Information System (INIS)

Sadatomi, Michio; Kawahara, Akimaro; Sato, Yoshifusa

1997-01-01

A practical way of treating two-phase turbulent mixing, void drift and diversion cross-flow on a subchannel analysis has been studied. Experimental data on the axial variations of subchannel flow parameters, such as flow rates of both phases, pressure, void fraction and concentrations of tracers for both phases, were obtained for hydraulically non-equilibrium two-phase subchannel flows in a vertical multiple channel made up of two-identical circular subchannels. These data were analyzed on the basis of the following four assumptions: (1) the turbulent mixing is independent of both the void drift and the diversion cross-flow; (2) the turbulent mixing rates of both phases in a non-equilibrium flow are equal to those in the equilibrium flow that the flow under consideration will attain; (3) the void drift is independent of the diversion cross-flow; and (4) the lateral gas velocity due to the void drift is predictable from Lahey et al.'s void settling model even in a non-equilibrium flow with the diversion cross-flow. The validity of the assumptions (1) and (2) was assured by comparing the concentration distribution data with the calculations, and that of the assumptions (3) and (4) by analyzing the data on flow rates of both phases, pressure and void fraction (author)

Phase stability analysis of liquid-liquid equilibrium with stochastic methods

Directory of Open Access Journals (Sweden)

G. Nagatani

2008-09-01

Full Text Available Minimization of Gibbs free energy using activity coefficient models and nonlinear equation solution techniques is commonly applied to phase stability problems. However, when conventional techniques, such as the Newton-Raphson method, are employed, serious convergence problems may arise. Due to the existence of multiple solutions, several problems can be found in modeling liquid-liquid equilibrium of multicomponent systems, which are highly dependent on the initial guess. In this work phase stability analysis of liquid-liquid equilibrium is investigated using the NRTL model. For this purpose, two distinct stochastic numerical algorithms are employed to minimize the tangent plane distance of Gibbs free energy: a subdivision algorithm that can find all roots of nonlinear equations for liquid-liquid stability analysis and the Simulated Annealing method. Results obtained in this work for the two stochastic algorithms are compared with those of the Interval Newton method from the literature. Several different binary and multicomponent systems from the literature were successfully investigated.

A statistical method for evaluation of the experimental phase equilibrium data of simple clathrate hydrates

DEFF Research Database (Denmark)

Eslamimanesh, Ali; Gharagheizi, Farhad; Mohammadi, Amir H.

2012-01-01

We, herein, present a statistical method for diagnostics of the outliers in phase equilibrium data (dissociation data) of simple clathrate hydrates. The applied algorithm is performed on the basis of the Leverage mathematical approach, in which the statistical Hat matrix, Williams Plot, and the r......We, herein, present a statistical method for diagnostics of the outliers in phase equilibrium data (dissociation data) of simple clathrate hydrates. The applied algorithm is performed on the basis of the Leverage mathematical approach, in which the statistical Hat matrix, Williams Plot...... in exponential form is used to represent/predict the hydrate dissociation pressures for three-phase equilibrium conditions (liquid water/ice–vapor-hydrate). The investigated hydrate formers are methane, ethane, propane, carbon dioxide, nitrogen, and hydrogen sulfide. It is interpreted from the obtained results...

Modeling two-phase flow in a micro-model with local thermal non-equilibrium on the Darcy scale

NARCIS (Netherlands)

Nuske, Philipp; Ronneberger, Olaf; Karadimitriou, Nikolaos K.; Helmig, Rainer; Hassanizadeh, S. Majid

2015-01-01

Loosening local equilibrium assumptions in two-phase flow in porous media gives rise to new, unknown variables. More specifically, when loosening the local thermal equilibrium assumption, one has to describe the heat transfer between multiple phases, present at the same mathematical point. In this

Multi-Phase Equilibrium and Solubilities of Aromatic Compounds and Inorganic Compounds in Sub- and Supercritical Water: A Review.

Science.gov (United States)

Liu, Qinli; Ding, Xin; Du, Bowen; Fang, Tao

2017-11-02

Supercritical water oxidation (SCWO), as a novel and efficient technology, has been applied to wastewater treatment processes. The use of phase equilibrium data to optimize process parameters can offer a theoretical guidance for designing SCWO processes and reducing the equipment and operating costs. In this work, high-pressure phase equilibrium data for aromatic compounds+water systems and inorganic compounds+water systems are given. Moreover, thermodynamic models, equations of state (EOS) and empirical and semi-empirical approaches are summarized and evaluated. This paper also lists the existing problems of multi-phase equilibria and solubility studies on aromatic compounds and inorganic compounds in sub- and supercritical water.

Infinite-mode squeezed coherent states and non-equilibrium statistical mechanics (phase-space-picture approach)

International Nuclear Information System (INIS)

Yeh, L.

1992-01-01

The phase-space-picture approach to quantum non-equilibrium statistical mechanics via the characteristic function of infinite- mode squeezed coherent states is introduced. We use quantum Brownian motion as an example to show how this approach provides an interesting geometrical interpretation of quantum non-equilibrium phenomena

Critical pressure of non-equilibrium two-phase critical flow

Energy Technology Data Exchange (ETDEWEB)

Minzer, U [Israel Electric Corp. Ltd., Haifa (Israel)

1996-12-01

Critical pressure is defined as the pressure existing at the exit edge of the piping, when it remains constant despite a decrease in the back. According to this definition the critical pressure is larger than the back pressure and for two-phase conditions below saturation pressure. The two-phase critical pressure has a major influence on the two-phase critical flow characteristics. Therefore it is of High significance in calculations of critical mass flux and critical depressurization rate, which are important in the fields of Nuclear Reactor Safety and Industrial Safety. At the Nuclear Reactor Safety field is useful for estimations of the Reactor Cooling System depressurization, the core coolant level, and the pressure build-up in the containment. In the Industrial Safety field it is helpful for estimating the leakage rate of toxic gases Tom liquefied gas pressure vessels, depressurization of pressure vessels, and explosion conditions due to liquefied gas release. For physical description of non-equilibrium two-phase critical flow it would be convenient to divide the flow into two stages. The first stage is the flow of subcooled liquid at constant temperature and uniform pressure drop (i.e., the case of incompressible fluid and uniform piping cross section). The rapid flow of the liquid causes a delay in the boiling of the liquid, which begins to boil below saturation pressure, at thermal non-equilibrium. The boiling is the beginning of the second stage, characterized by a sharp increase of the pressure drop. The liquid temperature on the second stage is almost constant because most of the energy for vaporization is supplied from the large pressure drop The present work will focus on the two-phase critical pressure of water, since water serves as coolant in the vast majority of nuclear power reactors throughout the world. (author).

Critical pressure of non-equilibrium two-phase critical flow

International Nuclear Information System (INIS)

Minzer, U.

1996-01-01

Critical pressure is defined as the pressure existing at the exit edge of the piping, when it remains constant despite a decrease in the back. According to this definition the critical pressure is larger than the back pressure and for two-phase conditions below saturation pressure. The two-phase critical pressure has a major influence on the two-phase critical flow characteristics. Therefore it is of High significance in calculations of critical mass flux and critical depressurization rate, which are important in the fields of Nuclear Reactor Safety and Industrial Safety. At the Nuclear Reactor Safety field is useful for estimations of the Reactor Cooling System depressurization, the core coolant level, and the pressure build-up in the containment. In the Industrial Safety field it is helpful for estimating the leakage rate of toxic gases Tom liquefied gas pressure vessels, depressurization of pressure vessels, and explosion conditions due to liquefied gas release. For physical description of non-equilibrium two-phase critical flow it would be convenient to divide the flow into two stages. The first stage is the flow of subcooled liquid at constant temperature and uniform pressure drop (i.e., the case of incompressible fluid and uniform piping cross section). The rapid flow of the liquid causes a delay in the boiling of the liquid, which begins to boil below saturation pressure, at thermal non-equilibrium. The boiling is the beginning of the second stage, characterized by a sharp increase of the pressure drop. The liquid temperature on the second stage is almost constant because most of the energy for vaporization is supplied from the large pressure drop The present work will focus on the two-phase critical pressure of water, since water serves as coolant in the vast majority of nuclear power reactors throughout the world. (author)

Study of PrP - I heterogeneous equilibrium

International Nuclear Information System (INIS)

Vasil'eva, I.G.; Mironov, K.E.; Tarasenko, A.D.

1976-01-01

Using static methods the authors have measured the equilibrium vapor pressure in the system PrP+I 2 at different temperatures and different initial iodine concentrations. The equilibrium reactions in the system have been determined. The reaction of PrP with iodine is irreversible. The content of PrI 3 and I 2 in the gas phase is negligible. The pressure in the system is determined by the partial pressure of phosphorus

Normal and abnormal electrical activation of the heart. Imaging patterns obtained by phase analysis of equilibrium cardiac studies

International Nuclear Information System (INIS)

Pavel, D.; Byrom, E.; Swiryn, S.; Meyer-Pavel, C.; Rosen, K.

1981-01-01

By using a temporal Fourier analysis of gated equilibrium cardiac studies, phase images were obtained. These functional images were analysed qualitatively and quantitatively to determine if specific patterns can be found for normal versus abnormal electrical activation of the heart. The study included eight subjects with normal cardiac function and 24 patients with abnormal electrical activation: eight with left bundle branch block (LBBB), two with right bundle branch block (RBBB), six with Wolff-Parkinson-White syndrome (WPW), one with junctional rhythm, one with spontaneous sustained ventricular tachycardia (VT) (all with normal wall motion), two with chronic transvenous pacemakers, and four with induced sustained VT (all with regional wall motion abnormalities). The results show that the two ventricals have the same mean phase (within +-9 0 ) in normals, but significantly different mean phases in all patients with bundle branch blocks. Of the six WPW patients, three had a distinctive abnormal pattern. The patient with junctional rhythm, those with transvenous pacemakers, and those with VT all had abnormal patterns on the phase image. The phase image is capable of showing differences between patients with electrical activation and a variety of electrical abnormalities. Within the latter category distinct patterns can be associated with each type of abnormality. (author)

Equilibrium state of delta-phase with tellurium in the Sb-Bi-Te system

International Nuclear Information System (INIS)

Gajgukova, V.S.; Dudkin, L.D.; Erofeev, R.S.; Musaelyan, V.V.; Nadzhip, A.Eh.; Sokolov, O.B.

1978-01-01

A research has been carried out with a view to establish the equilibrium state of delta-phase of the composition (Sbsub(1-x)Bisub(x)) 2 Te 3 with tellurium, depending on x and temperature. The Hall effect, the thermoelectromotive force, and the electric conductivity of the samples of Sb-Bi-Te alloys have been measured, the samples being annealed at various temperatures (550 to 250 deg C). The measurement results have shown that as the Bi 2 Te 3 content in the solid solutions increases and temperature decreases, the delta-phase-Te boundary monotonously approaches the stoichiometric composition. Using the research carrid out as the basis, the general character of the equilibrium delta-phase with tellurium boundary has been rendered more precise in Sb-Bi-Te system, depending on the temperature and Bi content (up to 25 at.%)

Critical behavior within 20 fs drives the out-of-equilibrium laser-induced magnetic phase transition in nickel.

Science.gov (United States)

Tengdin, Phoebe; You, Wenjing; Chen, Cong; Shi, Xun; Zusin, Dmitriy; Zhang, Yingchao; Gentry, Christian; Blonsky, Adam; Keller, Mark; Oppeneer, Peter M; Kapteyn, Henry C; Tao, Zhensheng; Murnane, Margaret M

2018-03-01

It has long been known that ferromagnets undergo a phase transition from ferromagnetic to paramagnetic at the Curie temperature, associated with critical phenomena such as a divergence in the heat capacity. A ferromagnet can also be transiently demagnetized by heating it with an ultrafast laser pulse. However, to date, the connection between out-of-equilibrium and equilibrium phase transitions, or how fast the out-of-equilibrium phase transitions can proceed, was not known. By combining time- and angle-resolved photoemission with time-resolved transverse magneto-optical Kerr spectroscopies, we show that the same critical behavior also governs the ultrafast magnetic phase transition in nickel. This is evidenced by several observations. First, we observe a divergence of the transient heat capacity of the electron spin system preceding material demagnetization. Second, when the electron temperature is transiently driven above the Curie temperature, we observe an extremely rapid change in the material response: The spin system absorbs sufficient energy within the first 20 fs to subsequently proceed through the phase transition, whereas demagnetization and the collapse of the exchange splitting occur on much longer, fluence-independent time scales of ~176 fs. Third, we find that the transient electron temperature alone dictates the magnetic response. Our results are important because they connect the out-of-equilibrium material behavior to the strongly coupled equilibrium behavior and uncover a new time scale in the process of ultrafast demagnetization.

User's manual of BISHOP. A Bi-Phase, Sodium-Hydrogen-Oxygen system, chemical equilibrium calculation program

International Nuclear Information System (INIS)

Okano, Yasushi; Yamaguchi, Akira

2001-07-01

In an event of sodium leakage in liquid metal fast breeder reactors, liquid sodium flows out of piping, and droplet combustion might occur under a certain environmental condition. The combustion heat and reaction products should be evaluated in the sodium fire analysis codes for investigating the influence of the sodium leak age and fire incident. In order to analyze the reaction heat and products, the multi-phase chemical equilibrium calculation program for a sodium, oxygen and hydrogen system has been developed. The developed numerical program is named BISHOP, which denotes 'Bi-Phase, Sodium-Hydrogen-Oxygen, Chemical Equilibrium Calculation Program'. The Gibbs free energy minimization method is used because of the following advantages. Chemical species are easily added and changed. A variety of thermodynamic states, such as isothermal and isentropic changes, can be dealt with in addition to constant temperature and pressure processes. In applying the free energy minimization method to solve the multi-phase sodium reaction system, three new numerical calculation techniques are developed. One is theoretical simplification of phase description in equation system, the other is to extend the Gibbs free energy minimization method to a multi-phase system, and the last is to establish the efficient search for the minimum value. The reaction heat and products at the equilibrium state can be evaluated from the initial conditions, such as temperature, pressure and reactants, using BISHOP. This report describes the thermochemical basis of chemical equilibrium calculations, the system of equations, simplification models, and the procedure to prepare input data and usage of BISHOP. (author)

Two-Phase Equilibrium Properties in Charged Topological Dilaton AdS Black Holes

Directory of Open Access Journals (Sweden)

Hui-Hua Zhao

2016-01-01

Full Text Available We discuss phase transition of the charged topological dilaton AdS black holes by Maxwell equal area law. The two phases involved in the phase transition could coexist and we depict the coexistence region in P-v diagrams. The two-phase equilibrium curves in P-T diagrams are plotted, the Clapeyron equation for the black hole is derived, and the latent heat of isothermal phase transition is investigated. We also analyze the parameters of the black hole that could have an effect on the two-phase coexistence. The results show that the black holes may go through a small-large phase transition similar to that of a usual nongravity thermodynamic system.

Phase equilibrium modeling of gas hydrate systems for CO2 capture

DEFF Research Database (Denmark)

Herslund, Peter Jørgensen; Thomsen, Kaj; Abildskov, Jens

2012-01-01

to form from vapor phases with initial mole fractions of CO2 at or above 0.15.The two models are validated against mixed hydrate equilibrium data found in literature. Both dissociation pressures and hydrate compositions are considered in the validation process.With the fitted parameters, Model I predicts...

Equilibrium and pre-equilibrium emissions in proton-induced ...

Indian Academy of Sciences (India)

necessary for the domain of fission-reactor technology for the calculation of nuclear transmutation ... tions occur in three stages: INC, pre-equilibrium and equilibrium (or compound. 344. Pramana ... In the evaporation phase of the reaction, the.

Correlation between the nanocrystalline Sm(Fe,Mo){sub 12} and its out of equilibrium phase Sm(Fe,Mo){sub 10}

Energy Technology Data Exchange (ETDEWEB)

Khazzan, S. [CMTR, ICMPE, UMR7182, CNRS - Université Paris Est, 2-8 rue Henri Dunant, F-94320 Thiais (France); Laboratoire Matériaux Organisation et Propriétés, Faculté des Sciences de Tunis, Université de Tunis El Manar, 2092 Tunis (Tunisia); Bessais, L., E-mail: bessais@glvt.cnrs.fr [CMTR, ICMPE, UMR7182, CNRS - Université Paris Est, 2-8 rue Henri Dunant, F-94320 Thiais (France); Van Tendeloo, G. [EMAT, University of Antwerp, B-2020 Antwerp (Belgium); Mliki, N. [Laboratoire Matériaux Organisation et Propriétés, Faculté des Sciences de Tunis, Université de Tunis El Manar, 2092 Tunis (Tunisia)

2014-08-01

Nanostructured Sm–Fe–Mo semi-hard magnetic material exhibiting enhanced magnetic properties can be produced by ball milling followed by recrystallization. Milled samples were annealed for 30 min in a vacuum at different temperatures (T{sub A}) between 700 and 1190 °C. The effects of heat treatment and Mo content on structural and magnetic property changes have been investigated by means of X-ray diffraction using the Rietveld method, transmission electron microscopy and magnetic measurements. For samples annealed at T{sub A}>900°C the tetragonal ThMn{sub 12}-type structure is identified, while for 700equilibrium P6/mmm type structure was found as the major phase. This novel nanocrystalline phase has never been synthesized before. The correspondent stoichiometry is determined on the basis of the vacancy model. The Rietveld analysis gives a stoichiometry ratio equal to 1:10, for the out of equilibrium hexagonal phase, which is described with three crystallographic transition metal sites: 3g is fully occupied, 6l occupation is limited to hexagons surrounding the Fe dumbbell pairs 2e. We have performed a magnetic and structural study of nanocrystalline metastable P6/mmm Sm(Fe{sub 1−x}Mo{sub x}){sub 10}, correlated with structural transformation towards its equilibrium derivative I4/mmm Sm(Fe{sub 1−x}Mo{sub x}){sub 12}. A maximum of the coercive field H{sub C} (H{sub C}>5kOe) has been observed for the new hexagonal P6/mmm phase suggesting that nanocrystalline Sm(Fe,Mo){sub 10}, is a semi-hard material, and is potential candidate for magnetic recording. - Highlights: • A study of the structure and magnetic properties of SmFeMo compound. • A new out of equilibrium P6/mmm-type structure was found. • Correlation between the 1/12 phase and its out of equilibrium 1/10 phase.

Formation of super disperse phase and its influence on equilibrium and thermodynamics of thermal dehydration

Energy Technology Data Exchange (ETDEWEB)

Polyachenok, O.G. [Department of Chemistry, Mogilev State University of Foodstuffs, 212027 (Belarus)], E-mail: polyachenok@mogilev.by; Dudkina, E.N.; Branovitskaya, N.V. [Department of Chemistry, Mogilev State University of Foodstuffs, 212027 (Belarus); Polyachenok, L.D. [Department of Chemistry, Mogilev State University of A.A. Kuleshov, 212022 (Belarus)

2008-01-30

New data on the dehydration and rehydration processes of calcium, manganese and copper dichlorides are presented that reveal surprising, in a certain sense, behaviour difficult to be explained for the last two chlorides in terms of the usual conception of thermodynamic equilibrium. A substantial role of a super disperse phase at studying the equilibrium of the thermal decomposition of a hydrate is postulated to explain the experimental results for manganese and copper dichlorides. It is shown that the formation of such a phase of the hydrate is able to change appreciably the experimental results, causing the increase of water vapour pressure and the decrease of the derived enthalpy of a reaction. The results obtained allow to understand the reasons for considerable differences of some literature data. They enable to receive more precise and reliable data for thermal dehydration and probably for some other decomposition processes.

Experimental measurement of phase equilibrium for gas hydrates of refrigerants, and thermodynamic modeling by SRK, VPT and CPA EOSs

International Nuclear Information System (INIS)

Karamoddin, Maryam; Varaminian, Farshad

2013-01-01

Highlights: • Three-phase equilibrium data, (VL W H), were measured for HCFC22 and HFC134a hydrates. • The pressures were evaluated by simple EoSs (modified mixing rule) and CPA EOS. • The Kihara potential parameters were obtained by optimizing scheme for refrigerants. -- Abstract: In this study, three-phase equilibrium conditions of hydrate-liquid–vapor, (VL W H), were experimentally determined for chlorodifluoromethane and 1,1,1,2-tetrafluoroethane gas hydrates at temperatures ranging from (278 to 290) K and (280 to 285) K respectively, at pressures ranging from (0.2 to 0.8) MPa. Then the different models were presented for estimating of the hydrate dissociation conditions of chlorodifluoromethane, 1,1,1,2-tetrafluoroethane and 1,1-difluoroethane refrigerants. The cubic simple equations of state (SRK and VPT) and the cubic plus association equation of state (CPA) were employed for modeling the vapor and liquid phases, also van der Waals–Platteeuw statistical model was used for the solid hydrate phase. In this paper, the binary interaction parameters of classic and modified mixing rules were optimized by using two-phase equilibrium data (VL W H). The Kihara potential parameters in each refrigerant were estimated using obtained experimental equilibrium data (VL W H) and based on the optimization scheme by the Nelder Mead optimization method. The agreement between the experimental and the predicted pressure is acceptable by using these models. The average deviation of models for chlorodifluoromethane, 1,1,1,2-tetrafluoroethane, and 1,1-difluoroethane hydrates is about 3%, 4.3%, and 3.6%, respectively

Non-equilibrium phase transition in a spreading process on a timeline

International Nuclear Information System (INIS)

Barato, Andre C; Hinrichsen, Haye

2009-01-01

We consider a non-equilibrium process on a timeline with discrete sites which evolves following a non-Markovian update rule in such a way that an active site at time t activates one or several sites in the future at time t+Δt. The time intervals Δt are distributed algebraically as (Δt) −1−κ , where 0<κ<1 is a control parameter. Depending on the activation rate, the system displays a non-equilibrium phase transition which may be interpreted as directed percolation transition driven by temporal Lévy flights in the limit of zero space dimensions. The critical properties are investigated by means of extensive numerical simulations and compared with field-theoretic predictions

The nuclear liquid-vapor phase transition: Equilibrium between phases or free decay in vacuum?

International Nuclear Information System (INIS)

Phair, L.; Moretto, L.G.; Elliott, J.B.; Wozniak, G.J.

2002-01-01

Recent analyses of multifragmentation in terms of Fisher's model and the related construction of a phase diagram brings forth the problem of the true existence of the vapor phase and the meaning of its associated pressure. Our analysis shows that a thermal emission picture is equivalent to a Fisher-like equilibrium description which avoids the problem of the vapor and explains the recently observed Boltzmann-like distribution of the emission times. In this picture a simple Fermi gas thermometric relation is naturally justified. Low energy compound nucleus emission of intermediate mass fragments is shown to scale according to Fisher's formula and can be simultaneously fit with the much higher energy ISiS multifragmentation data

Evaluating measurement uncertainty in fluid phase equilibrium calculations

Science.gov (United States)

van der Veen, Adriaan M. H.

2018-04-01

The evaluation of measurement uncertainty in accordance with the ‘Guide to the expression of uncertainty in measurement’ (GUM) has not yet become widespread in physical chemistry. With only the law of the propagation of uncertainty from the GUM, many of these uncertainty evaluations would be cumbersome, as models are often non-linear and require iterative calculations. The methods from GUM supplements 1 and 2 enable the propagation of uncertainties under most circumstances. Experimental data in physical chemistry are used, for example, to derive reference property data and support trade—all applications where measurement uncertainty plays an important role. This paper aims to outline how the methods for evaluating and propagating uncertainty can be applied to some specific cases with a wide impact: deriving reference data from vapour pressure data, a flash calculation, and the use of an equation-of-state to predict the properties of both phases in a vapour-liquid equilibrium. The three uncertainty evaluations demonstrate that the methods of GUM and its supplements are a versatile toolbox that enable us to evaluate the measurement uncertainty of physical chemical measurements, including the derivation of reference data, such as the equilibrium thermodynamical properties of fluids.

A new inorganic atmospheric aerosol phase equilibrium model (UHAERO

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N. R. Amundson

2006-01-01

Full Text Available A variety of thermodynamic models have been developed to predict inorganic gas-aerosol equilibrium. To achieve computational efficiency a number of the models rely on a priori specification of the phases present in certain relative humidity regimes. Presented here is a new computational model, named UHAERO, that is both efficient and rigorously computes phase behavior without any a priori specification. The computational implementation is based on minimization of the Gibbs free energy using a primal-dual method, coupled to a Newton iteration. The mathematical details of the solution are given elsewhere. The model computes deliquescence behavior without any a priori specification of the relative humidities of deliquescence. Also included in the model is a formulation based on classical theory of nucleation kinetics that predicts crystallization behavior. Detailed phase diagrams of the sulfate/nitrate/ammonium/water system are presented as a function of relative humidity at 298.15 K over the complete space of composition.

On a unified presentation of the non-equilibrium two-phase flow models

International Nuclear Information System (INIS)

Boure, J.A.

1975-01-01

If the various existing one-dimensional two-phase flow models are consistent, they must appear as particular cases of more general models. It is shown that such is the case if, and only if, the mathematical form of the laws of the transfers between the phases is sufficiently general. These transfer laws control the non-equilibrium phenomena. A convenient general model is a particular form of the two-fluid model. This particular form involves three equations and three dependent variables characterizing the mixture, and three equations and three dependent variables characterizing the differences between the phases (slip, thermal non-equilibriums). The mathematical expressions of the transfert terms present in the above equations involve first-order partial derivatives of the dependent variables. The other existing models may be deduced from the general model by making assumptions on the fluid evolution. Several examples are given. The resulting unified presentation of the existing model enables a comparison of the implicit assumptions made in these models on the transfer laws. It is therefore, a useful tool for the appraisal of the existing models and for the development of new models [fr

Calculation of simultaneous chemical and phase equilibrium by the methodof Lagrange multipliers

DEFF Research Database (Denmark)

Tsanas, Christos; Stenby, Erling Halfdan; Yan, Wei

2017-01-01

iteration in the inner loop and non-ideality updated in the outer loop, thus giving an overall linear convergence rate. Stability analysis is used to introduce additional phases sequentially so as to obtain the final multiphase solution. The procedure was successfully tested on vapor-liquid equilibrium (VLE...

Phase equilibrium measurements of ternary systems formed by linoleic and linolenic acids in carbon dioxide/ethanol mixtures

Energy Technology Data Exchange (ETDEWEB)

Rosso, Sibele R. [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil); Franceschi, Elton; Borges, Gustavo R.; Corazza, Marcos L.; Oliveira, J. Vladimir [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim, RS 99700-000 (Brazil); Ferreira, Sandra R.S. [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil)], E-mail: sandra@enq.ufsc.br

2009-11-15

This work reports phase equilibrium measurements for the ternary systems linoleic (acid + CO{sub 2} + ethanol) and (linolenic acid + CO{sub 2} + ethanol). The fatty acids present in the ternary systems were selected based on composition of banana peel oil extracted by supercritical CO{sub 2} at 20 MPa and 313 K. The motivation of this research relies on the fact that these unsaturated fatty acids are recognized to play an important role in lowering blood pressure and serum cholesterol and because they are present in high concentrations in banana peel extract. Besides that, equilibrium data of these compounds are scarce in literature. The phase equilibrium experiments were performed using a high-pressure variable-volume view cell over the temperature range of (303 to 343) K and pressures up to 19 MPa. For both systems, only vapour-liquid phase transitions were visually recorded for all data measured.

Demonstration of the Kibble-Zurek mechanism in a non-equilibrium phase transition

Science.gov (United States)

Patil, Yogesh S.; Cheung, Hil F. H.; Date, Aditya G.; Vengalattore, Mukund

2017-04-01

We describe the experimental realization of a driven-dissipative phase transition (DPT) in a mechanical parametric amplifier and demonstrate key signatures of a critical point in the system, where the susceptibilities and relaxation time scales diverge and coincide with the spontaneous breaking of symmetry and the emergence of macroscopic order. While these observations are reminiscent of equilibrium phase transitions, it is presently an open question whether such DPTs are amenable to the conventional Landau-Ginsburg-Wilson paradigm that relies on concepts of scale invariance and universality - Indeed, recent theoretical work has predicted that DPTs can exhibit phenomenology that departs from these conventional paradigms. By quenching the system past the critical point, we measure the dynamics of the emergent ordered phase and its departure from adiabaticity, and find that our measurements are in excellent agreement with the Kibble-Zurek hypothesis. In addition to validating the KZ mechanism in a DPT for the first time, we also uniquely show that the measured critical exponents accurately reflect the interplay between the intrinsic coherent dynamics and the environmental correlations, with a clear departure from mean field exponents in the case of non-Markovian system-bath interactions. We also discuss how the techniques of reservoir engineering and the imposition of artificial environmental correlations can result in the stabilization of novel many-body quantum phases and exotic non-equilibrium states of matter.

The Prognosis of the Phase Equilibrium Diagram of the System Al-Cu-Si

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Florentina Cziple

2007-10-01

Full Text Available The paper presents a model for establishing the mathematical functions of the liquidus and solidus curves, from the binary diagrams Al-Si, Si-Cu, Cu-Al and their use in the prognosis of the phase equilibrium diagram from the ternary system Al-Cu-Si. We have studied the model of the non-ideal liquid solution of the regular type. The calculus and graphic plotting of the equations for the binary systems has been performed on the computer

Characterization of Low-Symmetry Structures from Phase Equilibrium of Fe-Al System-Microstructures and Mechanical Properties.

Science.gov (United States)

Matysik, Piotr; Jóźwiak, Stanisław; Czujko, Tomasz

2015-03-04

Fe-Al intermetallic alloys with aluminum content over 60 at% are in the area of the phase equilibrium diagram that is considerably less investigated in comparison to the high-symmetry Fe₃Al and FeAl phases. Ambiguous crystallographic information and incoherent data referring to the phase equilibrium diagrams placed in a high-aluminum range have caused confusions and misinformation. Nowadays unequivocal material properties description of FeAl₂, Fe₂Al₅ and FeAl₃ intermetallic alloys is still incomplete. In this paper, the influence of aluminum content and processing parameters on phase composition is presented. The occurrence of low-symmetry FeAl₂, Fe₂Al₅ and FeAl₃ structures determined by chemical composition and phase transformations was defined by scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS) examinations. These results served to verify diffraction investigations (XRD) and to explain the mechanical properties of cast materials such as: hardness, Young's modulus and fracture toughness evaluated using the nano-indentation technique.

Thermodynamic modelling of phase equilibrium for water + poly(Ethylene glycol + salt aqueous two-phase systems

Directory of Open Access Journals (Sweden)

R.A.G. Sé

2002-04-01

Full Text Available The NRTL (nonrandom, two-liquid model, expressed in mass fraction instead of mole fraction, was used to correlate liquid-liquid equilibria for aqueous two-phase polymer-salt solutions. New interaction energy parameters for this model were determined using reported data on the water + poly(ethylene glycol + salt systems, with different molecular masses for PEG and the salts potassium phosphate, sodium sulfate, sodium carbonate and magnesium sulfate. The correlation of liquid-liquid equilibrium is quite satisfactory.

Equilibrium studies of helical axis stellarators

International Nuclear Information System (INIS)

Hender, T.C.; Carreras, B.A.; Garcia, L.; Harris, J.H.; Rome, J.A.; Cantrell, J.L.; Lynch, V.E.

1984-01-01

The equilibrium properties of helical axis stellarators are studied with a 3-D equilibrium code and with an average method (2-D). The helical axis ATF is shown to have a toroidally dominated equilibrium shift and good equilibria up to at least 10% peak beta. Low aspect ratio heliacs, with relatively large toroidal shifts, are shown to have low equilibrium beta limits (approx. 5%). Increasing the aspect ratio and number of field periods proportionally is found to improve the equilibrium beta limit. Alternatively, increasing the number of field periods at fixed aspect ratio which raises and lowers the toroidal shift improves the equilibrium beta limit

Phase equilibrium study on system uranium-plutonium-tungsten-carbon

International Nuclear Information System (INIS)

Ugajin, Mitsuhiro

1976-11-01

Metallurgical properties of the U-Pu-W-C system have been studied with emphasis on phases and reactions. Free energy of compound formation, carbon activity and U/Pu segregation in the W-doped carbide fuel are estimated using phase diagram data. The results indicate that tungsten metal is useful as a thermochemical stabilizer of the carbide fuel. Tungsten has high temperature stability in contact with uranium carbide and mixed uranium-plutonium carbide. (auth.)

The structural phase diagram and oxygen equilibrium partial pressure of YBa 2Cu 3O 6+ x studied by neutron powder diffraction and gas volumetry

Science.gov (United States)

Andersen, N. H.; Lebech, B.; Poulsen, H. F.

1990-12-01

An experimental technique based on neutron powder diffraction and gas volumetry is presented and used to study the structural phase diagram of YBa 2Cu 3O 6+ x under equilibrium conditions in an extended part of ( x, T)-phase (0.15< x<0.92 and 25° C< T<725°C). Our experimental observations lend strong support to a recent two-dimensional anisotropic next-nearest-neighbour Ising model calculation (the ASYNNNI model) of the basal plane oxygen ordering based of first principle interaction parameters. Simultaneous measurements of the oxygen equilibrium partial pressure show anomalies, one of which proves the thermodynamic stability of the orthorhombic OII double cell structure. Striking similarity with predictions of recent model calculations support that another anomaly may be interpreted to result from local one-dimensional fluctuations in the distribution of oxygen atoms in the basal plane of tetragonal YBCO. Our pressure data also indicate that x=0.92 is a maximum obtainable oxygen concentration for oxygen pressures below 760 Torr.

Pre-equilibrium stage and phase transition of quark matter probed by photon interferometry

International Nuclear Information System (INIS)

Ornik, U.; Pluemer, M.; Weiner, R.M.

1995-10-01

We study single- and double-inclusive spectra of thermal photons, produced in heavy-ion collisions at √s=200 AGeV within a realistic space-time framework which combines the Parton-Cascade-Model and 3-dimensional hydrodynamics (HYLANDER). This allows also for the first time to take into account pre-equilibrium effects for photon production. A rapid decrease in the width of the correlation function as the photon transverse momentum drops below ∝1.5 GeV is a signature of the deconfinement phase transition. (orig.)

Development of a multi-species mass transport model for concrete with account to thermodynamic phase equilibriums

DEFF Research Database (Denmark)

Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn

2011-01-01

different types of cements. For example, the physicochemical evaluation of steel corrosion initiation can be studied by calculating the molar ratio of chloride ion to hydroxide ion in the pore solution. The model can, further, for example, calculate changes of solid-phase composition caused......) theory alone, not involving chemical processes, have no real practical interest since the chemical action is very dominant for cement based materials. Coupled mass transport and chemical equilibrium models can be used to calculate the variation in pore solution and solid-phase composition when using...

Study of phase equilibrium of Pu2O3-PuO2 system by the first-principles calculation and CALPHAD approach

International Nuclear Information System (INIS)

Minamoto, Satoshi; Kato, Masato; Konashi, Kenji

2010-01-01

A combination of a first-principles calculation, lattice dynamics and CALPHAD (CALculation of PHAse Diagrams) modeling is proven as a powerful tool so as to evaluate the Gibbs free energy and a phase equilibrium between compounds including large amount of vacancies. In this work, non-stoichiometric PuO 2-x (dioxide) and Pu 2 O 3 (sesquioxide) has been studied. An electron cohesive energy was evaluated from a first-principles calculations to estimate total energy of the compounds and a vacancy formation energy, and the theory of statistical mechanics was applied to evaluate enthalpy/entropy change due to oxygen vacancies for the non-stoichiometry of the PuO 2 (i.e. PuO 2-x ). Then a vacancy-vacancy interaction energy was determined by fitting to the experimental data of a quantity of non-stoichiometry of the PuO 2 compounds as a function of oxygen potentials at large deviation from stoichiometry. The resulting Gibbs free energy yields phase boundary between the phases with good agreement with to the experimental data.

High pressure phase equilibrium of ternary and multicomponent alkane mixtures in the temperature range from (283–473) K

DEFF Research Database (Denmark)

Regueira Muñiz, Teresa; Liu, Yiqun; Wibowo, Ahmad A.

2017-01-01

/n-butane/n-octane/n-dodecane/n-hexadecane/n-eicosane as model reservoir fluids and measured their phase equilibrium in the temperature range from (283–473) K by using a variable volume cell with full visibility. Their phase envelopes and liquid volume fractions below the saturation pressure have been measured. Four equations of state, including Soave......-Redlich-Kwong (SRK), Peng-Robinson (PR), Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT), and Soave-Benedict-Webb-Rubin (Soave-BWR), have been used to predict phase equilibrium of the measured systems. PR and PC-SAFT give better results than others and Soave-BWR gives poor phase envelope predictions...

Solid Phase Equilibrium Relations in the CaO-SiO2-Nb2O5-La2O3 System at 1273 K

Science.gov (United States)

Qiu, Jiyu; Liu, Chengjun

2018-02-01

Silicate slag system with additions Nb and RE formed in the utilization of REE-Nb-Fe ore deposit resources in China has industrial uses as a metallurgical slag system. The lack of a phase diagram, theoretical, and thermodynamic information for the multi-component system restrict the comprehensive utilization process. In the current work, solid phase equilibrium relations in the CaO-SiO2-Nb2O5-La2O3 quaternary system at 1273 K (1000 °C) were investigated experimentally by the high-temperature equilibrium experiment followed by X-ray diffraction, scanning electron microscope, and energy dispersive spectrometer. Six spatial independent tetrahedron fields in the CaO-SiO2-Nb2O5-La2O3 system phase diagram were determined by the Gibbs Phase Rule. The current work combines the mass fraction of equilibrium phase and corresponding geometric relation. A determinant method was deduced to calculate the mass fraction of equilibrium phase in quaternary system according to the Mass Conservation Law, the Gibbs Phase Rule, the Lever's Rule, and the Cramer Law.

Disorder Induced Dynamic Equilibrium Localization and Random Phase Steps of Bose—Einstein Condensates

International Nuclear Information System (INIS)

Duan Ya-Fan; Xu Zhen; Qian Jun; Sun Jian-Fang; Jiang Bo-Nan; Hong Tao

2011-01-01

We numerically analyze the dynamic behavior of Bose—Einstein condensate (BEC) in a one-dimensional disordered potential before it completely loses spatial quantum coherence. We find that both the disorder statistics and the atom interactions produce remarkable effects on localization. We also find that the single phase of the initial condensate is broken into many small pieces while the system approaches localization, showing a counter-intuitive step-wise phase but not a thoroughly randomized phase. Although the condensates as a whole show less flow and expansion, the currents between adjacent phase steps retain strong time dependence. Thus we show explicitly that the localization of a finite size Bose—Einstein condensate is a dynamic equilibrium state. (general)

Calculation of liquid-liquid equilibrium of aqueous two-phase systems using a chemical-theory-based excess Gibbs energy model

Directory of Open Access Journals (Sweden)

Pessôa Filho P. A.

2004-01-01

Full Text Available Mixtures containing compounds that undergo hydrogen bonding show large deviations from ideal behavior. These deviations can be accounted for through chemical theory, according to which the formation of a hydrogen bond can be treated as a chemical reaction. This chemical equilibrium needs to be taken into account when applying stability criteria and carrying out phase equilibrium calculations. In this work, we illustrate the application of the stability criteria to establish the conditions under which a liquid-phase split may occur and the subsequent calculation of liquid-liquid equilibrium using a chemical-theory-modified Flory-Huggins equation to describe the non ideality of aqueous two-phase systems composed of poly(ethylene glycol and dextran. The model was found to be able to correlate ternary liquid-liquid diagrams reasonably well by simple adjustment of the polymer-polymer binary interaction parameter.

Characterization of Low-Symmetry Structures from Phase Equilibrium of Fe-Al System—Microstructures and Mechanical Properties

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Piotr Matysik

2015-03-01

Full Text Available Fe-Al intermetallic alloys with aluminum content over 60 at% are in the area of the phase equilibrium diagram that is considerably less investigated in comparison to the high-symmetry Fe3Al and FeAl phases. Ambiguous crystallographic information and incoherent data referring to the phase equilibrium diagrams placed in a high-aluminum range have caused confusions and misinformation. Nowadays unequivocal material properties description of FeAl2, Fe2Al5 and FeAl3 intermetallic alloys is still incomplete. In this paper, the influence of aluminum content and processing parameters on phase composition is presented. The occurrence of low-symmetry FeAl2, Fe2Al5 and FeAl3 structures determined by chemical composition and phase transformations was defined by scanning electron microscopy (SEM and energy-dispersive X-ray spectroscopy (EDS examinations. These results served to verify diffraction investigations (XRD and to explain the mechanical properties of cast materials such as: hardness, Young’s modulus and fracture toughness evaluated using the nano-indentation technique.

Phase Equilibrium of TiO2 Nanocrystals in Flame-Assisted Chemical Vapor Deposition.

Science.gov (United States)

Liu, Changran; Camacho, Joaquin; Wang, Hai

2018-01-19

Nano-scale titanium oxide (TiO 2 ) is a material useful for a wide range of applications. In a previous study, we showed that TiO 2 nanoparticles of both rutile and anatase crystal phases could be synthesized over the size range of 5 to 20 nm in flame-assisted chemical vapor deposition. Rutile was unexpectedly dominant in oxygen-lean synthesis conditions, whereas anatase is the preferred phase in oxygen-rich gases. The observation is in contrast to the 14 nm rutile-anatase crossover size derived from the existing crystal-phase equilibrium model. In the present work, we made additional measurements over a wider range of synthesis conditions; the results confirm the earlier observations. We propose an improved model for the surface energy that considers the role of oxygen desorption at high temperatures. The model successfully explains the observations made in the current and previous work. The current results provide a useful path to designing flame-assisted chemical vapor deposition of TiO 2 nanocrystals with controllable crystal phases. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Phase equilibrium of the Gd-Fe-Co system at 873 K

International Nuclear Information System (INIS)

Huang Jinli; Zhong Haichang; Xia Xiuwen; He Wei; Zhu Jinming; Deng Jianqiu; Zhuang Yinghong

2009-01-01

Phase equilibrium of the ternary Gd-Fe-Co system at 873 K was investigated by using X-ray diffraction technique, electron probe microanalysis, metallographic analysis and differential thermal analysis. The 873 K isothermal section of the phase diagram of the Gd-Fe-Co ternary system consists of 11 single-phase regions, 16 two-phase regions and 6 three-phase regions. Three pairs of corresponding compounds of Gd-Co and Gd-Fe, i.e., Gd 2 Co 17 and Gd 2 Fe 17 , GdCo 3 and GdFe 3 , GdCo 2 and GdFe 2 , form a continuous series of solid solution. The compound Gd 2 Co 7-x Fe x was found to have a broad solubility range from 0 to 31 at.% Fe. The maximum solubility of Co in Gd 6 Fe 23 is about 7 at.% Co. At 873 K, the maximum solubilities of Fe in Gd 3 Co and Gd 4 Co 3 are about 3 and 1 at.% Fe, respectively. No ternary compound was found in all ternary alloy samples

THE GENERALIZED MAXIMUM LIKELIHOOD METHOD APPLIED TO HIGH PRESSURE PHASE EQUILIBRIUM

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Lúcio CARDOZO-FILHO

1997-12-01

Full Text Available The generalized maximum likelihood method was used to determine binary interaction parameters between carbon dioxide and components of orange essential oil. Vapor-liquid equilibrium was modeled with Peng-Robinson and Soave-Redlich-Kwong equations, using a methodology proposed in 1979 by Asselineau, Bogdanic and Vidal. Experimental vapor-liquid equilibrium data on binary mixtures formed with carbon dioxide and compounds usually found in orange essential oil were used to test the model. These systems were chosen to demonstrate that the maximum likelihood method produces binary interaction parameters for cubic equations of state capable of satisfactorily describing phase equilibrium, even for a binary such as ethanol/CO2. Results corroborate that the Peng-Robinson, as well as the Soave-Redlich-Kwong, equation can be used to describe phase equilibrium for the following systems: components of essential oil of orange/CO2.Foi empregado o método da máxima verossimilhança generalizado para determinação de parâmetros de interação binária entre os componentes do óleo essencial de laranja e dióxido de carbono. Foram usados dados experimentais de equilíbrio líquido-vapor de misturas binárias de dióxido de carbono e componentes do óleo essencial de laranja. O equilíbrio líquido-vapor foi modelado com as equações de Peng-Robinson e de Soave-Redlich-Kwong usando a metodologia proposta em 1979 por Asselineau, Bogdanic e Vidal. A escolha destes sistemas teve como objetivo demonstrar que o método da máxima verosimilhança produz parâmetros de interação binária, para equações cúbicas de estado capazes de descrever satisfatoriamente até mesmo o equilíbrio para o binário etanol/CO2. Os resultados comprovam que tanto a equação de Peng-Robinson quanto a de Soave-Redlich-Kwong podem ser empregadas para descrever o equilíbrio de fases para o sistemas: componentes do óleo essencial de laranja/CO2.

Equilibrium-phase MR angiography: Comparison of unspecific extracellular and protein-binding gadolinium-based contrast media with respect to image quality.

Science.gov (United States)

Erb-Eigner, Katharina; Taupitz, Matthias; Asbach, Patrick

2016-01-01

The purpose of this study was to compare contrast and image quality of whole-body equilibrium-phase high-spatial-resolution MR angiography using a non-protein-binding unspecific extracellular gadolinium-based contrast medium with that of two contrast media with different protein-binding properties. 45 patients were examined using either 15 mL of gadobutrol (non-protein-binding, n = 15), 32 mL of gadobenate dimeglumine (weakly protein binding, n = 15) or 11 mL gadofosveset trisodium (protein binding, n = 15) followed by equilibrium-phase high-spatial-resolution MR-angiography of four consecutive anatomic regions. The time elapsed between the contrast injection and the beginning of the equilibrium-phase image acquisition in the respective region was measured and was up to 21 min. Signal intensity was measured in two vessels per region and in muscle tissue. Relative contrast (RC) values were calculated. Vessel contrast, artifacts and image quality were rated by two radiologists in consensus on a five-point scale. Compared with gadobutrol, gadofosveset trisodium revealed significantly higher RC values only when acquired later than 15 min after bolus injection. Otherwise, no significant differences between the three contrast media were found regarding vascular contrast and image quality. Equilibrium-phase high-spatial-resolution MR-angiography using a weakly protein-binding or even non-protein-binding contrast medium is equivalent to using a stronger protein-binding contrast medium when image acquisition is within the first 15 min after contrast injection, and allows depiction of the vasculature with high contrast and image quality. The protein-binding contrast medium was superior for imaging only later than 15 min after contrast medium injection. Copyright © 2015 John Wiley & Sons, Ltd.

Modeling and numerical analysis of non-equilibrium two-phase flows

International Nuclear Information System (INIS)

Rascle, P.; El Amine, K.

1997-01-01

We are interested in the numerical approximation of two-fluid models of nonequilibrium two-phase flows described by six balance equations. We introduce an original splitting technique of the system of equations. This technique is derived in a way such that single phase Riemann solvers may be used: moreover, it allows a straightforward extension to various and detailed exchange source terms. The properties of the fluids are first approached by state equations of ideal gas type and then extended to real fluids. For the construction of numerical schemes , the hyperbolicity of the full system is not necessary. When based on suitable kinetic unwind schemes, the algorithm can compute flow regimes evolving from mixture to single phase flows and vice versa. The whole scheme preserves the physical features of all the variables which remain in the set of physical states. Several stiff numerical tests, such as phase separation and phase transition are displayed in order to highlight the efficiency of the proposed method. The document is a PhD thesis divided in 6 chapters and two annexes. They are entitled: 1. - Introduction (in French), 2. - Two-phase flow, modelling and hyperbolicity (in French), 3. - A numerical method using upwind schemes for the resolution of two-phase flows without exchange terms (in English), 4. - A numerical scheme for one-phase flow of real fluids (in English), 5. - An upwind numerical for non-equilibrium two-phase flows (in English), 6. - The treatment of boundary conditions (in English), A.1. The Perthame scheme (in English) and A.2. The Roe scheme (in English)

Phases, periphases, and interphases equilibrium by molecular modeling. I. Mass equilibrium by the semianalytical stochastic perturbations method and application to a solution between (120) gypsum faces

Science.gov (United States)

Pedesseau, Laurent; Jouanna, Paul

2004-12-01

The SASP (semianalytical stochastic perturbations) method is an original mixed macro-nano-approach dedicated to the mass equilibrium of multispecies phases, periphases, and interphases. This general method, applied here to the reflexive relation Ck⇔μk between the concentrations Ck and the chemical potentials μk of k species within a fluid in equilibrium, leads to the distribution of the particles at the atomic scale. The macroaspects of the method, based on analytical Taylor's developments of chemical potentials, are intimately mixed with the nanoaspects of molecular mechanics computations on stochastically perturbed states. This numerical approach, directly linked to definitions, is universal by comparison with current approaches, DLVO Derjaguin-Landau-Verwey-Overbeek, grand canonical Monte Carlo, etc., without any restriction on the number of species, concentrations, or boundary conditions. The determination of the relation Ck⇔μk implies in fact two problems: a direct problem Ck⇒μk and an inverse problem μk⇒Ck. Validation of the method is demonstrated in case studies A and B which treat, respectively, a direct problem and an inverse problem within a free saturated gypsum solution. The flexibility of the method is illustrated in case study C dealing with an inverse problem within a solution interphase, confined between two (120) gypsum faces, remaining in connection with a reference solution. This last inverse problem leads to the mass equilibrium of ions and water molecules within a 3 Å thick gypsum interface. The major unexpected observation is the repulsion of SO42- ions towards the reference solution and the attraction of Ca2+ ions from the reference solution, the concentration being 50 times higher within the interphase as compared to the free solution. The SASP method is today the unique approach able to tackle the simulation of the number and distribution of ions plus water molecules in such extreme confined conditions. This result is of prime

The equilibrium phase diagram of the magnesium-copper-yttrium system

International Nuclear Information System (INIS)

Mezbahul-Islam, Mohammad; Kevorkov, Dmytro; Medraj, Mamoun

2008-01-01

Thermodynamic modelling of the Mg-Cu-Y system is carried out as a part of thermodynamic database construction for Mg alloys. This system is being modelled for the first time using the modified quasichemical model which considers the presence of short range ordering in the liquid. A self-consistent thermodynamic database for the Mg-Cu-Y system was constructed by combining the thermodynamic descriptions of the constituent binaries, Mg-Cu, Cu-Y, and Mg-Y. All the three binaries have been re-optimized based on the experimental phase equilibrium and thermodynamic data available in the literature. The constructed database is used to calculate and predict thermodynamic properties, the binary phase diagrams and liquidus projections of the ternary Mg-Cu-Y system. The current calculation results are in good agreement with the experimental data reported in the literature

Experimental determination and thermodynamic modeling of phase equilibrium and protein partitioning in aqueous two-phase systems containing biodegradable salts

International Nuclear Information System (INIS)

Perez, Brenda; Malpiedi, Luciana Pellegrini; Tubío, Gisela; Nerli, Bibiana; Alcântara Pessôa Filho, Pedro de

2013-01-01

Highlights: ► Binodal data of systems (water + polyethyleneglycol + sodium) succinate are reported. ► Pitzer model describes the phase equilibrium of systems formed by polyethyleneglycol and biodegradable salts satisfactorily. ► This simple thermodynamic framework was able to predict the partitioning behaviour of model proteins acceptably well. - Abstract: Phase diagrams of sustainable aqueous two-phase systems (ATPSs) formed by polyethyleneglycols (PEGs) of different average molar masses (4000, 6000, and 8000) and sodium succinate are reported in this work. Partition coefficients (Kps) of seven model proteins: bovine serum albumin, catalase, beta-lactoglobulin, alpha-amylase, lysozyme, pepsin, urease and trypsin were experimentally determined in these systems and in ATPSs formed by the former PEGs and other biodegradable sodium salts: citrate and tartrate. An extension of Pitzer model comprising long and short-range term contributions to the excess Gibbs free energy was used to describe the (liquid + liquid) equilibrium. Comparison between experimental and calculated tie line data showed mean deviations always lower than 3%, thus indicating a good correlation. The partition coefficients were modeled by using the same thermodynamic approach. Predicted and experimental partition coefficients correlated quite successfully. Mean deviations were found to be lower than the experimental uncertainty for most of the assayed proteins.

X-ray scattering studies of non-equilibrium ordering processes

International Nuclear Information System (INIS)

Nagler, S.E.

1991-01-01

We report on the progress of the project entitled ''X-ray Scattering Studies of Non-Equilibrium Ordering Processes.'' The past year has seen continued progress in the study of kinetic effects in metallic binary alloys and polymers. In addition, work has begun on a low dimensional CDW system: blue bronze. A sample chamber has been constructed to perform small angle neutron scattering measurements on a model quantum system with phase separation: solid He3/He4. Work is continuing on magnetic systems. Planned future experiments include an investigation of crystallization in Rubidium

Extra entropy production due to non-equilibrium phase transitions in relativistic heavy ion reactions

International Nuclear Information System (INIS)

Csernai, L.P.; Lukacs, B.

1984-04-01

In a fluid-dynamical model the extra entropy production is calculated which arises from a non-equilibrium phase transition from nuclear to quark matter. The dynamics of processes producing extra entropy are treated in linear approximation. It is shown that there is a considerable extra entropy production provided the transition is not too fast. In measuring the entropy at the break-up, an excess entropy might signalize the phase transition to a transient quark-gluon plasma. (D.Gy.)

Unusual dileptions at RHIC a field theoretic approach based on a non-equilibrium chiral phase transition

International Nuclear Information System (INIS)

Cooper, F.

1997-01-01

This paper contains viewgraphs on unusual dileptons at Brookhaven RHIC. A field theory approach is used based on a non-equilibrium chiral phase transformation utilizing the schroedinger and Heisenberg picture

Unusual dileptions at RHIC a field theoretic approach based on a non-equilibrium chiral phase transition

Energy Technology Data Exchange (ETDEWEB)

Cooper, F. [Los Alamos National Labs., NM (United States)

1997-09-22

This paper contains viewgraphs on unusual dileptons at Brookhaven RHIC. A field theory approach is used based on a non-equilibrium chiral phase transformation utilizing the schroedinger and Heisenberg picture.

Determination of equilibrium phase composition in the Hg-HgTe-CdTe system by ''dew point'' method

International Nuclear Information System (INIS)

Vanyukov, A.V.; Krotov, I.I.; Ermakov, A.I.

1978-01-01

Using the ''dew point'' method a study has been made of the equilibrium composition of the solid and liquid phases in the Hg-HgTe-CdTe system at 404, 435 and 454 deg C. It has been pointed out that crystallization of cadmium-rich solid solutions of Cdsub(x)Hgsub(1-x) Te takes place from a liquid phase with a much higher concentration of Hg. The activity of Hg in the liquid phase increases along the liquidus isotherm in the direction from section Hg-HgTe to section HgCdTe in accordance with the increase of its concentration. An increase in activity of Hg in the solid phase of Cdsub(x)Hgsub(1-x)Te has been noted with the reduction of its concentration

Equilibrium and non equilibrium in fragmentation

International Nuclear Information System (INIS)

Dorso, C.O.; Chernomoretz, A.; Lopez, J.A.

2001-01-01

Full text: In this communication we present recent results regarding the interplay of equilibrium and non equilibrium in the process of fragmentation of excited finite Lennard Jones drops. Because the general features of such a potential resemble the ones of the nuclear interaction (fact that is reinforced by the similarity between the EOS of both systems) these studies are not only relevant from a fundamental point of view but also shed light on the problem of nuclear multifragmentation. We focus on the microscopic analysis of the state of the fragmenting system at fragmentation time. We show that the Caloric Curve (i e. the functional relationship between the temperature of the system and the excitation energy) is of the type rise plateau with no vapor branch. The usual rise plateau rise pattern is only recovered when equilibrium is artificially imposed. This result puts a serious question on the validity of the freeze out hypothesis. This feature is independent of the dimensionality or excitation mechanism. Moreover we explore the behavior of magnitudes which can help us determine the degree of the assumed phase transition. It is found that no clear cut criteria is presently available. (Author)

A Comparison of the Computation Times of Thermal Equilibrium and Non-equilibrium Models of Droplet Field in a Two-Fluid Three-Field Model

Energy Technology Data Exchange (ETDEWEB)

Park, Ik Kyu; Cho, Heong Kyu; Kim, Jong Tae; Yoon, Han Young; Jeong, Jae Jun

2007-12-15

A computational model for transient, 3 dimensional 2 phase flows was developed by using 'unstructured-FVM-based, non-staggered, semi-implicit numerical scheme' considering the thermally non-equilibrium droplets. The assumption of the thermally equilibrium between liquid and droplets of previous studies was not used any more, and three energy conservation equations for vapor, liquid, liquid droplets were set up. Thus, 9 conservation equations for mass, momentum, and energy were established to simulate 2 phase flows. In this report, the governing equations and a semi-implicit numerical sheme for a transient 1 dimensional 2 phase flows was described considering the thermally non-equilibrium between liquid and liquid droplets. The comparison with the previous model considering the thermally non-equilibrium between liquid and liquid droplets was also reported.

On the non-equilibrium phase transition in evaporation–deposition models

International Nuclear Information System (INIS)

Connaughton, Colm; Zaboronski, Oleg; Rajesh, R

2010-01-01

We study a system of diffusing–aggregating particles with deposition and evaporation of monomers. By combining theoretical and numerical methods, we establish a clearer understanding of the non-equilibrium phase transition known to occur in such systems. The transition is between a growing phase in which the total mass increases for all time and a non-growing phase in which the total mass is bounded. In addition to deriving rigorous bounds on the position of the transition point, we show that the growing phase is in the same universality class as diffusion–aggregation models with deposition but no evaporation. In this regime, the flux of mass in mass space becomes asymptotically constant (as a function of mass) at large times. The magnitude of this flux depends on the evaporation rate but the fact that it is asymptotically constant does not. The associated constant flux relation exactly determines the scaling of the two-point mass correlation function with mass in all dimensions while higher order mass correlation functions exhibit nonlinear multi-scaling in dimension less than two. If the deposition rate is below some critical value, a different stationary state is reached at large times characterized by a global balance between evaporation and deposition with a scale-by-scale balance between the mass fluxes due to aggregation and evaporation. Both the mass distribution and the flux decay exponentially in this regime. Finally, we develop a scaling theory of the model near the critical point, which yields non-trivial scaling laws for the critical two-point mass correlation function with mass. These results are well supported by numerical measurements

Phase equilibrium condition measurements in nitrogen and air clathrate hydrate forming systems at temperatures below freezing point of water

International Nuclear Information System (INIS)

Yasuda, Keita; Oto, Yuya; Shen, Renkai; Uchida, Tsutomu; Ohmura, Ryo

2013-01-01

Highlights: • Phase equilibrium conditions in the nitrogen and modelled air hydrate forming systems are measured. • Measurements are conducted at temperatures below the freezing point of water. • Results have relevance to the air hydrate formation in the ice sheets. • Measured data are quantitatively compared with the previously reported values. • Range of the equilibrium measurements was from (242 to 268) K. -- Abstract: Contained in this paper are the three phase equilibrium conditions of the (ice + clathrate hydrate + guest-rich) vapour in the (nitrogen + water) and the modelled (air + water) systems at temperatures below the freezing point of water. The precise determination of the equilibrium conditions in those systems are of importance for the analysis of the past climate change using the cored samples from the ice sheets at Antarctica and Greenland because the air hydrates keep the ancient climate signals. The mole ratio of the modelled air composed of nitrogen and oxygen is 0.790:0.210. The equilibrium conditions were measured by the batch, isochoric procedure. The temperature range of the measurements in the nitrogen hydrate forming system is (244.05 < T < 266.55) K and the corresponding equilibrium pressure range is (7.151 < p < 12.613) MPa. The temperature range of the measurements in the modelled air hydrate forming system is (242.55 < T < 267.85) K, and the corresponding equilibrium pressure range is (6.294 < p < 12.144) MPa. The data obtained quantitatively compared with the previously reported data

Two-phase, mass-transport model for direct methanol fuel cells with effect of non-equilibrium evaporation and condensation

Science.gov (United States)

Yang, W. W.; Zhao, T. S.

A two-phase, mass-transport model for liquid-feed direct methanol fuel cells (DMFCs) is developed by taking into account the effect of non-equilibrium evaporation and condensation of methanol and water. The comparison between the present model and other models indicates that the present model yields more reasonable predictions of cell performance. Particularly, it is shown that the models that invoke a thermodynamic-equilibrium assumption between phases will overestimate mass-transport rates of methanol and water, thereby resulting in an inaccurate prediction of cell performance. The parametric study using the present model reveals that the gas coverage at the flow channel-diffusion-layer interface is directly related to the gas-void fraction inside the anode porous region; increasing the gas-void fraction will increase the mass-transfer resistance of methanol and thus lower cell performance. The effects of the geometric dimensions of the cell structure, such as channel width and rib width, on cell performance are also investigated with the model developed in this work.

Open problems in non-equilibrium physics

International Nuclear Information System (INIS)

Kusnezov, D.

1997-01-01

The report contains viewgraphs on the following: approaches to non-equilibrium statistical mechanics; classical and quantum processes in chaotic environments; classical fields in non-equilibrium situations: real time dynamics at finite temperature; and phase transitions in non-equilibrium conditions

Open problems in non-equilibrium physics

Energy Technology Data Exchange (ETDEWEB)

Kusnezov, D.

1997-09-22

The report contains viewgraphs on the following: approaches to non-equilibrium statistical mechanics; classical and quantum processes in chaotic environments; classical fields in non-equilibrium situations: real time dynamics at finite temperature; and phase transitions in non-equilibrium conditions.

Optimization of two-phase R600a ejector geometries using a non-equilibrium CFD model

International Nuclear Information System (INIS)

Lee, Moon Soo; Lee, Hoseong; Hwang, Yunho; Radermacher, Reinhard; Jeong, Hee-Moon

2016-01-01

Highlights: • Empirical mass transfer coefficient correlation is built based on Weber number. • Developed model is validated in terms of the e and DP. • A set of Pareto solutions is obtained from MOGA based OAAO method. • DP is improved up to 10,379 Pa with the same e of the baseline. • e is enhanced up to 0.782 with the same DP of the baseline case. - Abstract: A vapor compression cycle, which is typically utilized for the heat pump, air conditioning and refrigeration systems, has inherent thermodynamic losses associated with expansion and compression processes. To minimize these losses and improve the energy efficiency of the vapor compression cycle, an ejector can be applied. However, due to the occurrence of complex physics i.e., non-equilibrium flashing compressible flow in the nozzle with possible shock interactions, it has not been feasible to model or optimize the design of a two-phase ejector. In this study, a homogeneous, non-equilibrium, two-phase flow computational fluid dynamics (CFD) model in a commercial code is used with an in-house empirical correlation for the mass transfer coefficient and real gas properties to perform a geometric optimization of a two-phase ejector. The model is first validated with experimental data of an ejector with R600a as the working fluid. After that, the design parameters of the ejector are optimized using multi-objective genetic algorithm (MOGA) based online approximation-assisted optimization (OAAO) approaches to find the maximum performance.

Liquid-liquid equilibrium of water + PEG 8000 + magnesium sulfate or sodium sulfate aqueous two-phase systems at 35°C: experimental determination and thermodynamic modeling

Directory of Open Access Journals (Sweden)

B. D. Castro

2005-09-01

Full Text Available Liquid-liquid extraction using aqueous two-phase systems is a highly efficient technique for separation and purification of biomolecules due to the mild properties of both liquid phases. Reliable data on the phase behavior of these systems are essential for the design and operation of new separation processes; several authors reported phase diagrams for polymer-polymer systems, but data on polymer-salt systems are still relatively scarce. In this work, experimental liquid-liquid equilibrium data on water + polyethylene glycol 8000 + magnesium sulfate and water + polyethylene glycol 8000 + sodium sulfate aqueous two-phase systems were obtained at 35°C. Both equilibrium phases were analyzed by lyophilization and ashing. Experimental results were correlated with a mass-fraction-based NRTL activity coefficient model. New interaction parameters were estimated with the Simplex method. The mean deviations between the experimental and calculated compositions in both equilibrium phases is about 2%.

Shape characteristics of equilibrium and non-equilibrium fractal clusters.

Science.gov (United States)

Mansfield, Marc L; Douglas, Jack F

2013-07-28

It is often difficult in practice to discriminate between equilibrium and non-equilibrium nanoparticle or colloidal-particle clusters that form through aggregation in gas or solution phases. Scattering studies often permit the determination of an apparent fractal dimension, but both equilibrium and non-equilibrium clusters in three dimensions frequently have fractal dimensions near 2, so that it is often not possible to discriminate on the basis of this geometrical property. A survey of the anisotropy of a wide variety of polymeric structures (linear and ring random and self-avoiding random walks, percolation clusters, lattice animals, diffusion-limited aggregates, and Eden clusters) based on the principal components of both the radius of gyration and electric polarizability tensor indicates, perhaps counter-intuitively, that self-similar equilibrium clusters tend to be intrinsically anisotropic at all sizes, while non-equilibrium processes such as diffusion-limited aggregation or Eden growth tend to be isotropic in the large-mass limit, providing a potential means of discriminating these clusters experimentally if anisotropy could be determined along with the fractal dimension. Equilibrium polymer structures, such as flexible polymer chains, are normally self-similar due to the existence of only a single relevant length scale, and are thus anisotropic at all length scales, while non-equilibrium polymer structures that grow irreversibly in time eventually become isotropic if there is no difference in the average growth rates in different directions. There is apparently no proof of these general trends and little theoretical insight into what controls the universal anisotropy in equilibrium polymer structures of various kinds. This is an obvious topic of theoretical investigation, as well as a matter of practical interest. To address this general problem, we consider two experimentally accessible ratios, one between the hydrodynamic and gyration radii, the other

The microstructure and composition of equilibrium phases formed in hypoeutectic Te-In alloy during solidification

Energy Technology Data Exchange (ETDEWEB)

Wang, Baoguang [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Hu, Jinwu [Center of Failure Analysis, Central Iron and Steel Research Institute, Beijing 100081 (China); Wang, Chongyun; Yang, Wenhui [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Tian, Wenhuai, E-mail: wenhuaitian@ustb.edu.cn [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China)

2017-03-15

As a key tellurium atoms evaporation source for ultraviolet detection photocathode, the hypoeutectic Te{sub 75}In{sub 25} alloy was prepared by employing a slow solidification speed of about 10{sup −2} K/s. The microstructure and chemical composition of the equilibrium phases formed in the as-prepared alloy were studied in this research work. The experimental results show that the as-prepared Te-In alloy was constituted by primary In{sub 2}Te{sub 5} phase and eutectic In{sub 2}Te{sub 5}/Te phases. The eutectic In{sub 2}Te{sub 5}/Te phases are distributed in the grain boundaries of primary In{sub 2}Te{sub 5} phase. With the slow solidification speed, a pure eutectic Te phase without any excessive indium solute was obtained, where Te content of eutectic Te phase is 100 mass%. Moreover, it can be considered that the stress between the In{sub 2}Te{sub 5} and Te phases plays an important role in reducing the tellurium vapor pressure in Te{sub 75}In{sub 25} alloy. - Highlights: • The microstructure of Te-In alloy as an evaporation source was analyzed. • A pure eutectic Te phase was obtained by using a slow solidification speed method. • The relation between vapor pressure and inner-stress in the alloy was discussed.

Cation disorder and gas phase equilibrium in an YBa 2Cu 3O 7- x superconducting thin film

Science.gov (United States)

Shin, Dong Chan; Ki Park, Yong; Park, Jong-Chul; Kang, Suk-Joong L.; Yong Yoon, Duk

1997-02-01

YBa 2Cu 3O 7- x superconducting thin films have been grown by in situ off-axis rf sputtering with varying oxygen pressure, Ba/Y ratio in a target, and deposition temperature. With decreasing oxygen pressure, increasing Ba/Y ratio, increasing deposition temperature, the critical temperature of the thin films decreased and the c-axis length increased. The property change of films with the variation of deposition variables has been explained by a gas phase equilibrium of the oxidation reaction of Ba and Y. Applying Le Chatelier's principle to the oxidation reaction, we were able to predict the relation of deposition variables and the resultant properties of thin films; the prediction was in good agreement with the experimental results. From the relation between the three deposition variables and gas phase equilibrium, a 3-dimensional processing diagram was introduced. This diagram has shown that the optimum deposition condition of YBa 2Cu 3O 7- x thin films is not a fixed point but can be varied. The gas phase equilibrium can also be applied to the explanation of previous results that good quality films were obtained at low deposition temperature using active species, such as O, O 3, and O 2+.

Measurement and Modelling of Phase Equilibrium of Oil - Water - Polar Chemicals

DEFF Research Database (Denmark)

Frost, Michael Grynnerup

in the temperature range of 303-323 K at atmospheric pressure. In the second part of this work, the CPA EoS has been used for modeling hydrocarbon systemcontaining polar chemicals, such as water and gas hydrate inhibitor MEG or methanol. All the experimental data measured in this work have been investigated using...... with the measurement of newexperimental data, but through the development of new experimental equipment for the study ofmulti-phase equilibrium. In addition to measurement of well-defined systems, LLE have beenmeasured for North Sea oils with MEG and water. The work can be split up into two parts: Experimental: VLE...... systems presented, confirming the quality of theequipment. The equipment is used for measurement of VLE for several systems of interest; methane+ water, methane + methanol, methane + methanol + water and methane + MEG. Details dealing with the design, assembling and testing of new experimental equipment...

Study of phase equilibrium of Pu{sub 2}O{sub 3}-PuO{sub 2} system by the first-principles calculation and CALPHAD approach

Energy Technology Data Exchange (ETDEWEB)

Minamoto, Satoshi [ITOCHU Techno-Solutions Corporation, Kasumigaseki 3, Chiyoda-ku, Tokyo, Energy and Industrial Systems Department (Japan); Kato, Masato [Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki (Japan); Konashi, Kenji, E-mail: satoshi.minamoto@ctc-g.co.jp, E-mail: masato.kato@jaea.go.jp, E-mail: konashi@imr.tohoku-u.ac.jp [Institute for Materials Research, Tohoku University, Oarai-chou, Ibaraki (Japan)

2010-03-15

A combination of a first-principles calculation, lattice dynamics and CALPHAD (CALculation of PHAse Diagrams) modeling is proven as a powerful tool so as to evaluate the Gibbs free energy and a phase equilibrium between compounds including large amount of vacancies. In this work, non-stoichiometric PuO{sub 2-x} (dioxide) and Pu{sub 2}O{sub 3} (sesquioxide) has been studied. An electron cohesive energy was evaluated from a first-principles calculations to estimate total energy of the compounds and a vacancy formation energy, and the theory of statistical mechanics was applied to evaluate enthalpy/entropy change due to oxygen vacancies for the non-stoichiometry of the PuO{sub 2} (i.e. PuO{sub 2-x}). Then a vacancy-vacancy interaction energy was determined by fitting to the experimental data of a quantity of non-stoichiometry of the PuO{sub 2} compounds as a function of oxygen potentials at large deviation from stoichiometry. The resulting Gibbs free energy yields phase boundary between the phases with good agreement with to the experimental data.

Out-of-equilibrium dynamics driven by localized time-dependent perturbations at quantum phase transitions

Science.gov (United States)

Pelissetto, Andrea; Rossini, Davide; Vicari, Ettore

2018-03-01

We investigate the quantum dynamics of many-body systems subject to local (i.e., restricted to a limited space region) time-dependent perturbations. If the system crosses a quantum phase transition, an off-equilibrium behavior is observed, even for a very slow driving. We show that, close to the transition, time-dependent quantities obey scaling laws. In first-order transitions, the scaling behavior is universal, and some scaling functions can be computed exactly. For continuous transitions, the scaling laws are controlled by the standard critical exponents and by the renormalization-group dimension of the perturbation at the transition. Our protocol can be implemented in existing relatively small quantum simulators, paving the way for a quantitative probe of the universal off-equilibrium scaling behavior, without the need to manipulate systems close to the thermodynamic limit.

Equilibrium phase-space distributions and space charge limits in linacs

International Nuclear Information System (INIS)

Lysenko, W.P.

1977-10-01

Limits on beam current and emittance in proton and heavy ion linear accelerators resulting from space charge forces are calculated. The method involves determining equilibrium distributions in phase space using a continuous focusing, no acceleration, model in two degrees of freedom using the coordinates r and z. A nonlinear Poisson equation must be solved numerically. This procedure is a matching between the longitudinal and transverse directions to minimize the effect of longitudinal-transverse coupling which is believed to be the main problem in emittance growth due to space charge in linacs. Limits on the Clinton P. Anderson Meson Physics Facility (LAMPF) accelerator performance are calculated as an example. The beam physics is described by a few space charge parameters so that accelerators with different physical parameters can be compared in a natural way. The main result of this parameter study is that the requirement of a high-intensity beam is best fulfilled with a low-frequency accelerator whereas the requirement of a high-brightness beam is best fulfilled with a high-frequency accelerator

A reduction method for phase equilibrium calculations with cubic equations of state

Directory of Open Access Journals (Sweden)

D. V. Nichita

2006-09-01

Full Text Available In this work we propose a new reduction method for phase equilibrium calculations using a general form of cubic equations of state (CEOS. The energy term in the CEOS is a quadratic form, which is diagonalized by applying a linear transformation. The number of the reduction parameters is related to the rank of the matrix C with elements (1-Cij, where Cij denotes the binary interaction parameters (BIPs. The dimensionality of the problem depends only on the number of reduction parameters, and is independent of the number of components in the mixture.

A Simple System for Observing Dynamic Phase Equilibrium via an Inquiry-Based Laboratory or Demonstration

Science.gov (United States)

Cloonan, Carrie A.; Andrew, Julie A.; Nichol, Carolyn A.; Hutchinson, John S.

2011-01-01

This article describes an activity that can be used as an inquiry-based laboratory or demonstration for either high school or undergraduate chemistry students to provide a basis for understanding both vapor pressure and the concept of dynamic phase equilibrium. The activity includes a simple setup to create a closed system of only water liquid and…

Experimental Liquidus Studies of the Pb-Cu-Si-O System in Equilibrium with Metallic Pb-Cu Alloys

Science.gov (United States)

Shevchenko, M.; Nicol, S.; Hayes, P. C.; Jak, E.

2018-03-01

Phase equilibria of the Pb-Cu-Si-O system have been investigated in the temperature range from 1073 K to 1673 K (800 °C to 1400 °C) for oxide liquid (slag) in equilibrium with solid Cu metal and/or liquid Pb-Cu alloy, and solid oxide phases: (a) quartz or tridymite (SiO2) and (b) cuprite (Cu2O). High-temperature equilibration on silica or copper substrates was performed, followed by quenching, and direct measurement of Pb, Cu, and Si concentrations in the liquid and solid phases using the electron probe X-ray microanalysis has been employed to accurately characterize the system in equilibrium with Cu or Pb-Cu metal. All results are projected onto the PbO-"CuO0.5"-SiO2 plane for presentation purposes. The present study is the first-ever systematic investigation of this system to describe the slag liquidus temperatures in the silica and cuprite primary phase fields.

Equivalence of Equilibrium Propagation and Recurrent Backpropagation

OpenAIRE

Scellier, Benjamin; Bengio, Yoshua

2017-01-01

Recurrent Backpropagation and Equilibrium Propagation are algorithms for fixed point recurrent neural networks which differ in their second phase. In the first phase, both algorithms converge to a fixed point which corresponds to the configuration where the prediction is made. In the second phase, Recurrent Backpropagation computes error derivatives whereas Equilibrium Propagation relaxes to another nearby fixed point. In this work we establish a close connection between these two algorithms....

Determination and thermodynamic modeling of solid–liquid phase equilibrium for 3,5-dichloroaniline in pure solvents and ternary 3,5-dichloroaniline + 1,3,5-trichlorobenzene + toluene system

International Nuclear Information System (INIS)

Li, Rongrong; Du, Cunbin; Meng, Long; Han, Shuo; Wang, Jian; Zhao, Hongkun

2016-01-01

Highlights: • Solubility of 3,5-dichloroaniline in seven organic solvents were determined. • Solid–liquid phase equilibrium for ternary system was measured. • The binary and ternary phase diagrams were constructed. • The phase diagrams were correlated with thermodynamic models. - Abstract: The solid–liquid phase equilibrium data for 3,5-dichloroaniline in n-propanol, isopropanol, n-butanol, isobutanol, toluene, ethyl acetate and acetone at (283.15 to 308.15) K were determined experimentally by gas chromatography under 101.3 kPa. The solubility of 3,5-dichloroaniline in these solvents decreased according to the following order: ethyl acetate > (acetone, toluene) for the solvents of ethyl acetate, acetone, and toluene; and for the other solvents, (isopropanol, n-butanol) > n-propanol > isobutanol. According to the solubility of 3,5-dichloroaniline in pure solvents, the solid–liquid phase equilibrium for the ternary mixture of 3,5-dichloroaniline + 1,3,5-trichlorobenzene + toluene were measured by using an isothermal saturation method at three temperatures of 283.15, 293.15, and 303.15 K under 101.3 kPa, and the corresponding isothermal phase diagrams were constructed. Two pure solids were formed in the ternary system at a fixed temperature, which were pure 3,5-dichloroaniline and pure 1,3,5-trichlorobenzene and were identified by Schreinemakers’ method of wet residue. The temperature dependence of 3,5-dichloroaniline solubility in pure solvents was correlated by the modified Apelblat equation, λh equation, Wilson model and NRTL model; and the ternary solid–liquid phase equilibrium of 3,5-dichloroaniline + 1,3,5-trichlorobenzene + toluene were described by the Wilson model and NRTL model. Results showed that calculated solubility values with these models agreed well with the experimental ones for the studied binary and ternary systems. The solid–liquid equilibrium and the thermodynamic models for the binary and ternary systems can offer the

Fractionation of lemon essential oil by solvent extraction: Phase equilibrium for model systems at T = 298.2 K

International Nuclear Information System (INIS)

Koshima, Cristina C.; Capellini, Maria C.; Geremias, Ivana M.; Aracava, Keila K.; Gonçalves, Cintia B.; Rodrigues, Christianne E.C.

2012-01-01

Highlights: ► Deterpenation of lemon oil by solvent extraction using hydrous ethanol. ► Limonene, γ-terpinene, β-pinene, and citral were used to simulate the oil. ► Citral shows a higher distribution coefficient than the hydrocarbons. ► Terpenic hydrocarbons exhibit very similar phase separation behaviour. ► NRTL and UNIQUAC models provided a good description of the phase equilibrium. - Abstract: The fractioning of lemon essential oil can be performed by liquid–liquid extraction using hydrous ethanol as a solvent. A quaternary mixture composed of limonene, γ-terpinene, β-pinene, and citral was used to simulate lemon essential oil. In this paper, we present (liquid + liquid) equilibrium data that were experimentally determined for systems containing essential oil compounds, ethanol, and water at T = 298.2 K. The experimental data were correlated using the NRTL and UNIQUAC models, and the mean deviations between calculated and experimental data were less than 0.0053 in all systems, indicating the accuracy of these molecular models in describing our systems. The results show that as the water content in the solvent phase increased, the values of the distribution coefficients decreased, regardless of the type of compound studied. However, the oxygenated compound always showed the highest distribution coefficient among the components of the essential oil, thus making deterpenation of the lemon essential oil a feasible process.

Theory of phase-slip processes in thin and dirty current-carrying superconducting wires: Deviations from local equilibrium

International Nuclear Information System (INIS)

Kraehenbuehl, Y.

1983-01-01

Oscillatory phase-slip solution of a set of integrodifferential equations describing time-dependent processes in dirty superconductors in the Ginzburg-Landau regime are found numerically very near Tsub(c). Deviations from local equilibrium improve the agreement with observed V-I curves. (orig.)

Non-equilibrium phase stabilization versus bubble nucleation at a nanoscale-curved Interface

Science.gov (United States)

Schiffbauer, Jarrod; Luo, Tengfei

Using continuum dynamic van der Waals theory in a radial 1D geometry with a Lennard-Jones fluid model, we investigate the nature of vapor bubble nucleation near a heated, nanoscale-curved convex interface. Vapor bubble nucleation and growth are observed for interfaces with sufficiently large radius of curvature while phase stabilization of a superheated fluid layer occurs at interfaces with smaller radius. The hypothesis that the high Laplace pressure required for stable equilibrium of very small bubbles is responsible for phase stability is tested by effectively varying the parameter which controls liquid-vapor surface tension. In doing so, the liquid-vapor surface tension- hence Laplace pressure-is shown to have limited effect on phase stabilization vs. bubble nucleation. However, the strong dependence of nucleation on leading-order momentum transport, i.e. viscous dissipation, near the heated inner surface is demonstrated. We gratefully acknowledge ND Energy for support through the ND Energy Postdoctoral Fellowship program and the Army Research Office, Grant No. W911NF-16-1-0267, managed by Dr. Chakrapani Venanasi.

Non-equilibrium modelling of distillation

NARCIS (Netherlands)

Wesselingh, JA; Darton, R

1997-01-01

There are nasty conceptual problems in the classical way of describing distillation columns via equilibrium stages, and efficiencies or HETP's. We can nowadays avoid these problems by simulating the behaviour of a complete column in one go using a non-equilibrium model. Such a model has phase

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

Science.gov (United States)

Ghaani, Mohammad Reza; English, Niall J

2018-03-21

Equilibrium and non-equilibrium molecular-dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar propane-hydrate interfaces in contact with liquid water over the 260-320 K range. Two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water, for comparison: a 001-direct surface cleavage and one with completed cages. Statistically significant differences in melting temperatures and initial break-up rates were observed between both interface types. Dissociation rates were observed to be strongly dependent on temperature, with higher rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model, developed previously, was applied to fit the observed dissociation profiles, and this helps us to identify clearly two distinct hydrate-decomposition régimes; following a highly temperature-dependent break-up phase, a second well-defined stage is essentially independent of temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. Further equilibrium MD-analysis of the two-phase systems at their melting point, with consideration of the relaxation times gleaned from the auto-correlation functions of fluctuations in a number of enclathrated guest molecules, led to statistically significant differences between the two surface-termination cases; a consistent correlation emerged in both cases between the underlying, non-equilibrium, thermal-driven dissociation rates sampled directly from melting with that from an equilibrium-MD fluctuation-dissipation approach.

Fourier phase analysis on equilibrium gated radionuclide ventriculography: range of phase spread and cut-off limits in normal individuals

International Nuclear Information System (INIS)

Ramaiah, Vijayaraghavan L.; Harish, B.; Sunil, H.V.; Selvakumar, Job; Ravi Kishore, A.G.; Nair, Gopinathan

2011-01-01

To define the range of phase spread on equilibrium gated radionuclide ventriculography (ERNV) in normal individuals and derive the cut-off limit for the parameters to detect cardiac dyssynchrony. ERNV was carried out in 30 individuals (age 53±23 years, 25 males and 5 females) who had no history of cardiovascular disease. They all had normal left ventricular ejection fraction (LVEF 55-70%) as determined by echocardiography, were in sinus rhythm, with normal QRS duration (≤120 msec) and normal coronary angiography. First harmonic phase analysis was performed on scintigraphic data acquired in best septal view. Left and right ventricular standard deviation (LVSD and RVSD, respectively) and interventricular mechanical delay (IVMD), the absolute difference of mean phase angles of right and left ventricle, were computed and expressed in milliseconds. Mean + 3 standard deviation (SD) was used to derive the cut-off limits. Average LVEF and duration of cardiac cycle in the study group were 62.5%±5.44% and 868.9±114.5 msec, respectively. The observations of LVSD, RVSD and right and left ventricular mean phase angles were shown to be normally distributed by Shapiro-Wilk test. Cut-off limits for LVSD, RVSD and IVMD were calculated to be 80 msec, 85 msec and 75 msec, respectively. Fourier phase analysis on ERNV is an effective tool for the evaluation of synchronicity of cardiac contraction. The cut-off limits of parameters of dyssynchrony can be used to separate heart failure patients with cardiac dyssynchrony from those without. ERNV can be used to select patients for cardiac resynchronization therapy. (author)

Equilibrium and non-equilibrium cluster phases in colloids with competing interactions

NARCIS (Netherlands)

Mani, Ethayaraja; Lechner, Wolfgang; Kegel, Willem K.; Bolhuis, Peter G.

2014-01-01

The phase behavior of colloids that interact via competing interactions-short-range attraction and long-range repulsion-is studied by computer simulation. In particular, for a fixed strength and range of repulsion, the effect of the strength of an attractive interaction (ε) on the phase behavior is

Equilibrium phase experimental determination of petroleum + gas systems at supercritical condition using ultrasonic technology; Estudo experimental do equilibrio de fases de sistemas de fracoes de petroleo e gases em condicoes supercriticas utilizando tecnicas de ultra-som: aparato experimental

Energy Technology Data Exchange (ETDEWEB)

Mehl, Ana; Pessoa, Fernando L.P.; Silva, Silvia M.C. da [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Escola de Quimica; Feiteira, Jose F. [Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil). Escola de Engenharia

2008-07-01

In separation process of multicomponent systems based on phase equilibrium is essential know the phase behavior and the critical points of the system for determination and optimization of the operational conditions. The experimental apparatus presents the challenge of determine the equilibrium phase dates of a system composed by petroleum residua and supercritical solvent. The used method, named acoustic method, allows the composition identification of the phases in equilibrium also in cloudy systems as they are the systems formed by residues of crude oil. For this reason, the acoustic methodology, based on the ultra-sound technology will be used in the study of the phase equilibrium and experimental characterization of the system, in benches scale, operating in severe conditions of temperature and pressure.The acoustic method is one not invasive and not subjective technique, what becomes the work in high pressures safer. (author)

Density and phase equilibrium of the binary system methane + n-decane under high temperatures and pressures

DEFF Research Database (Denmark)

Regueira Muñiz, Teresa; Pantelide, Georgia; Yan, Wei

2016-01-01

isothermal compressibility values were obtained by differentiation from the Tammann-Tait correlation ofthe determined density values. Isobaric thermal expansion coefficients were also calculated based on differentiation from the isobaric fit of density data. We also measured the phase equilibrium...

"Secrets" of High Pressure Phase Equilibrium Experiment.

Czech Academy of Sciences Publication Activity Database

Wichterle, Ivan

2005-01-01

Roč. 54, č. 11 (2005), s. 477-479 ISSN 0022-9830 Institutional research plan: CEZ:AV0Z40720504 Keywords : vapour-liquid equilibrium * experimental work Subject RIV: CF - Physical ; Theoretical Chemistry

Clapeyron equation and phase equilibrium properties in higher dimensional charged topological dilaton AdS black holes with a nonlinear source

Energy Technology Data Exchange (ETDEWEB)

Li, Huai-Fan; Zhao, Hui-Hua; Zhang, Li-Chun; Zhao, Ren [Shanxi Datong University, Institute of Theoretical Physics, Datong (China); Shanxi Datong University, Department of Physics, Datong (China)

2017-05-15

Using Maxwell's equal area law, we discuss the phase transition of higher dimensional charged topological dilaton AdS black hole with a nonlinear source. The coexisting region of the two phases is found and we depict the coexistence region in the P-v diagrams. The two-phase equilibrium curves in the P-T diagrams are plotted, and we take the first order approximation of volume v in the calculation. To better compare with a general thermodynamic system, the Clapeyron equation is derived for a higher dimensional charged topological black hole with a nonlinear source. The latent heat of an isothermal phase transition is investigated. We also study the effect of the parameters of the black hole on the region of two-phase coexistence. The results show that the black hole may go through a small-large phase transition similar to those of usual non-gravity thermodynamic systems. (orig.)

Lower hybrid wave current ramp-up and plasma equilibrium

International Nuclear Information System (INIS)

Gong Xueyu

1996-01-01

Questions on lower hybrid driven current and plasma equilibrium are studied. With the induced electric field taken into account, a system of self-consistent equations is obtained. This theory has been applied to some moments of the current ramp-up phase for the Tokamak Engineering Test Breeder (TETB) to study the lower hybrid current drive and MHD equilibrium. So, better electron current and safety factor profiles are obtained

Quasi-Particle Relaxation and Quantum Femtosecond Magnetism in Non-Equilibrium Phases of Insulating Manganites

Science.gov (United States)

Perakis, Ilias; Kapetanakis, Myron; Lingos, Panagiotis; Barmparis, George; Patz, A.; Li, T.; Wang, Jigang

We study the role of spin quantum fluctuations driven by photoelectrons during 100fs photo-excitation of colossal magneto-resistive manganites in anti-ferromagnetic (AFM) charge-ordered insulating states with Jahn-Teller distortions. Our mean-field calculation of composite fermion excitations demonstrates that spin fluctuations reduce the energy gap by quasi-instantaneously deforming the AFM background, thus opening a conductive electronic pathway via FM correlation. We obtain two quasi-particle bands with distinct spin-charge dynamics and dependence on lattice distortions. To connect with fs-resolved spectroscopy experiments, we note the emergence of fs magnetization in the low-temperature magneto-optical signal, with threshold dependence on laser intensity characteristic of a photo-induced phase transition. Simultaneously, the differential reflectivity shows bi-exponential relaxation, with fs component, small at low intensity, exceeding ps component above threshold for fs AFM-to-FM switching. This suggests the emergence of a non-equilibrium metallic FM phase prior to establishment of a new lattice structure, linked with quantum magnetism via spin/charge/lattice couplings for weak magnetic fields.

Application of a Crossover Equation of State to Describe Phase Equilibrium and Critical Properties of n-Alkanes and Methane/n-Alkane Mixtures

DEFF Research Database (Denmark)

P. C. M. Vinhal, Andre; Yan, Wei; Kontogeorgis, Georgios M.

2018-01-01

and the asymptotic one near the critical point. Although several crossover EOSs have been developed in the last decades their use in modeling industrial processes is rather limited. In this work, we use the crossover Soave–Redlich–Kwong (CSRK) to describe phase equilibrium and critical properties of pure n......-alkanes and methane/n-alkane binary mixtures and compare the results to two other modeling approaches of the SRK EOS. In the case of the pure fluids, CSRK gives an accurate overall description of the phase equilibrium and critical properties; nevertheless, a minor increase in the deviation of the saturation pressure...

Non-equilibrium coherence dynamics in one-dimensional Bose gases.

Science.gov (United States)

Hofferberth, S; Lesanovsky, I; Fischer, B; Schumm, T; Schmiedmayer, J

2007-09-20

Low-dimensional systems provide beautiful examples of many-body quantum physics. For one-dimensional (1D) systems, the Luttinger liquid approach provides insight into universal properties. Much is known of the equilibrium state, both in the weakly and strongly interacting regimes. However, it remains a challenge to probe the dynamics by which this equilibrium state is reached. Here we present a direct experimental study of the coherence dynamics in both isolated and coupled degenerate 1D Bose gases. Dynamic splitting is used to create two 1D systems in a phase coherent state. The time evolution of the coherence is revealed through local phase shifts of the subsequently observed interference patterns. Completely isolated 1D Bose gases are observed to exhibit universal sub-exponential coherence decay, in excellent agreement with recent predictions. For two coupled 1D Bose gases, the coherence factor is observed to approach a non-zero equilibrium value, as predicted by a Bogoliubov approach. This coupled-system decay to finite coherence is the matter wave equivalent of phase-locking two lasers by injection. The non-equilibrium dynamics of superfluids has an important role in a wide range of physical systems, such as superconductors, quantum Hall systems, superfluid helium and spin systems. Our experiments studying coherence dynamics show that 1D Bose gases are ideally suited for investigating this class of phenomena.

Approach to transverse equilibrium in axial channeling

International Nuclear Information System (INIS)

Fearick, R.W.

2000-01-01

Analytical treatments of channeling rely on the assumption of equilibrium on the transverse energy shell. The approach to equilibrium, and the nature of the equilibrium achieved, is examined using solutions of the equations of motion in the continuum multi-string model. The results show that the motion is chaotic in the absence of dissipative processes, and a complicated structure develops in phase space which prevent the development of the simple equilibrium usually assumed. The role of multiple scattering in smoothing out the equilibrium distribution is investigated

Numerical method for solution of transient, homogeneous, equilibrium, two-phase flows in one space dimension

International Nuclear Information System (INIS)

Shin, Y.W.; Wiedermann, A.H.

1979-10-01

A solution method is presented for transient, homogeneous, equilibrium, two-phase flows of a single-component fluid in one space dimension. The method combines a direct finite-difference procedure and the method of characteristics. The finite-difference procedure solves the interior points of the computing domain; the boundary information is provided by a separate procedure based on the characteristics theory. The solution procedure for boundary points requires information in addition to the physical boundary conditions. This additional information is obtained by a new procedure involving integration of characteristics in the hodograph plane. Sample problems involving various combinations of basic boundary types are calculated for two-phase water/steam mixtures and single-phase nitrogen gas, and compared with independent method-of-characteristics solutions using very fine characteristic mesh. In all cases, excellent agreement is demonstrated

Gas hydrate phase equilibria measurement techniques and phase rule considerations

International Nuclear Information System (INIS)

Beltran, Juan G.; Bruusgaard, Hallvard; Servio, Phillip

2012-01-01

Highlights: → Inconsistencies found in hydrate literature. → Clarification to the number of variables needed to satisfy and justify equilibrium data. → Application of phase rule to mixed hydrate systems. → Thermodynamically consistent format to present data. - Abstract: A brief review of the Gibbs phase rule for non-reacting systems and its correct application to clathrate hydrates is presented. Clarification is provided for a common mistake found in hydrate phase-equilibria literature, whereby initial compositions are used as intensive variables to satisfy the Gibbs phase rule instead of the equilibrium values. The system of (methane + carbon dioxide + water) under (hydrate + liquid + vapor) equilibrium is used as a case study to illustrate key points and suggestions to improve experimental techniques are proposed.

Phase separation in the nonequilibrium Verwey transition in magnetite

Science.gov (United States)

Randi, F.; Vergara, I.; Novelli, F.; Esposito, M.; Dell'Angela, M.; Brabers, V. A. M.; Metcalf, P.; Kukreja, R.; Dürr, H. A.; Fausti, D.; Grüninger, M.; Parmigiani, F.

2016-02-01

We present equilibrium and out-of-equilibrium studies of the Verwey transition in magnetite. In the equilibrium optical conductivity, we find a steplike change at the phase transition for photon energies below about 2 eV. The possibility of triggering a nonequilibrium transient metallic state in insulating magnetite by photo excitation was recently demonstrated by an x-ray study. Here we report a full characterization of the optical properties in the visible frequency range across the nonequilibrium phase transition. Our analysis of the spectral features is based on a detailed description of the equilibrium properties. The out-of-equilibrium optical data bear the initial electronic response associated to localized photoexcitation, the occurrence of phase separation, and the transition to a transient metallic phase for excitation density larger than a critical value. This allows us to identify the electronic nature of the transient state, to unveil the phase transition dynamics, and to study the consequences of phase separation on the reflectivity, suggesting a spectroscopic feature that may be generally linked to out-of-equilibrium phase separation.

Crossover from Nonequilibrium Fractal Growth to Equilibrium Compact Growth

DEFF Research Database (Denmark)

Sørensen, Erik Schwartz; Fogedby, Hans C.; Mouritsen, Ole G.

1988-01-01

Solidification controlled by vacancy diffusion is studied by Monte Carlo simulations of a two-dimensional Ising model defined by a Hamiltonian which models a thermally driven fluid-solid phase transition. The nonequilibrium morphology of the growing solid is studied as a function of time as the s...... as the system relaxes into equilibrium described by a temperature. At low temperatures the model exhibits fractal growth at early times and crossover to compact solidification as equilibrium is approached....

Hanging an Airplane: A Case Study in Static Equilibrium

Science.gov (United States)

Katz, Debora M.

2009-11-01

Our classrooms are filled with engineering majors who take a semester-long course in static equilibrium. Many students find this class too challenging and drop their engineering major. In our introductory physics class, we often breeze through static equilibrium; to physicists equilibrium is just a special case of Newton's second law. While it is difficult to find more time in the syllabus for any one topic, a hands-on case study may help students to develop their physical intuition about static equilibrium and may help them to succeed in their subsequent classes. This article describes a hands-on case study that you may wish to use in your classroom. (You may also wish to check a case study involving a boat published in this journal in the 1990s. ) The hands-on case study presented here can be easily modified to work at the high school or introductory college level. There are three major components: I) planning, II) doing, and III) calculating.

Aqueous two-phase (polyethylene glycol + sodium sulfate) system for caffeine extraction: Equilibrium diagrams and partitioning study

International Nuclear Information System (INIS)

Araujo Sampaio, Daniela de; Mafra, Luciana Igarashi; Yamamoto, Carlos Itsuo; Forville de Andrade, Eriel; Oberson de Souza, Michèle; Mafra, Marcos Rogério; Castilhos, Fernanda de

2016-01-01

Highlights: • Binodal curves of PEG (400, 4000 and 6000) + Na_2SO_4 ATPS were determined. • Tie-lines were experimentally determined for aqueous (PEG 400 + Na_2SO_4) system. • Influence of caffeine on LLE of aqueous (PEG 400 + Na_2SO_4) system was investigated. • Partitioning of caffeine in aqueous (PEG 400 + Na_2SO_4) system was investigated. • Caffeine partition showed to be dependent on temperature and TLL. - Abstract: Environmental friendly methods for liquid–liquid extraction have been taken into account due to critical conditions and ecotoxicological effects potentially produced by organic solvents applied in traditional methods. Liquid–liquid extraction using aqueous two phase systems (ATPSs) presents advantages when compared to traditional liquid–liquid extraction. (Polyethylene glycol (PEG) + sodium sulfate + water) ATPS was applied to study partition of caffeine. Binodal curves for ATPSs composed of PEG of different molecular weights (400 g · mol"−"1, 4000 g · mol"−"1 and 6000 g · mol"−"1) sodium sulfate + water were determined by cloud point method at three different temperatures (293.15, 313.15 and 333.15) K. Liquid–liquid equilibrium (LLE) data (tie-lines, slope of the tie-line and tie-lines length) were obtained applying a gravimetric method proposed by Merchuck and co-workers at the same temperatures for aqueous (PEG 400 + sodium sulfate) and aqueous (PEG 400 + sodium sulfate + caffeine) systems. Reliability of the experimental tie-line (TL) data was evaluated using the equations reported by Othmer–Tobias and satisfactory linearity was obtained. Concerning to aqueous (PEG + sodium sulfate) system, the results pointed out that the higher PEG molecular weight the largest is the heterogeneous region. Moreover, temperature showed not to be relevant on binodal curves behavior, but it influenced on tie-line slopes. Partitioning of caffeine in aqueous (PEG 400 + sodium sulfate) system was investigated at different temperatures

Scaling studies of spheromak formation and equilibrium

International Nuclear Information System (INIS)

Geddes, C.G.; Kornack, T.W.; Brown, M.R.

1998-01-01

Formation and equilibrium studies have been performed on the Swarthmore Spheromak Experiment (SSX). Spheromaks are formed with a magnetized coaxial plasma gun and equilibrium is established in both small (d small =0.16 m) and large (d large =3d small =0.50 m) copper flux conservers. Using magnetic probe arrays it has been verified that spheromak formation is governed solely by gun physics (in particular the ratio of gun current to flux, μ 0 I gun /Φ gun ) and is independent of the flux conserver dimensions. It has also been verified that equilibrium is well described by the force free condition ∇xB=λB (λ=constant), particularly early in decay. Departures from the force-free state are due to current profile effects described by a quadratic function λ=λ(ψ). Force-free SSX spheromaks will be merged to study magnetic reconnection in simple magnetofluid structures. copyright 1998 American Institute of Physics

Student Understanding of Liquid-Vapor Phase Equilibrium

Science.gov (United States)

Boudreaux, Andrew; Campbell, Craig

2012-01-01

Student understanding of the equilibrium coexistence of a liquid and its vapor was the subject of an extended investigation. Written assessment questions were administered to undergraduates enrolled in introductory physics and chemistry courses. Responses have been analyzed to document conceptual and reasoning difficulties in sufficient detail to…

Toward a Multi-scale Phase Transition Kinetics Methodology: From Non-Equilibrium Statistical Mechanics to Hydrodynamics

Science.gov (United States)

Belof, Jonathan; Orlikowski, Daniel; Wu, Christine; McLaughlin, Keith

2013-06-01

Shock and ramp compression experiments are allowing us to probe condensed matter under extreme conditions where phase transitions and other non-equilibrium aspects can now be directly observed, but first principles simulation of kinetics remains a challenge. A multi-scale approach is presented here, with non-equilibrium statistical mechanical quantities calculated by molecular dynamics (MD) and then leveraged to inform a classical nucleation and growth kinetics model at the hydrodynamic scale. Of central interest is the free energy barrier for the formation of a critical nucleus, with direct NEMD presenting the challenge of relatively long timescales necessary to resolve nucleation. Rather than attempt to resolve the time-dependent nucleation sequence directly, the methodology derived here is built upon the non-equilibrium work theorem in order to bias the formation of a critical nucleus and thus construct the nucleation and growth rates. Having determined these kinetic terms from MD, a hydrodynamics implementation of Kolmogorov-Johnson-Mehl-Avrami (KJMA) kinetics and metastabilty is applied to the dynamic compressive freezing of water and compared with recent ramp compression experiments [Dolan et al., Nature (2007)] Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344.

Development of Bi-phase sodium-oxygen-hydrogen chemical equilibrium calculation program (BISHOP) using Gibbs free energy minimization method

International Nuclear Information System (INIS)

Okano, Yasushi

1999-08-01

In order to analyze the reaction heat and compounds due to sodium combustion, the multiphase chemical equilibrium calculation program for chemical reaction among sodium, oxygen and hydrogen is developed in this study. The developed numerical program is named BISHOP; which denotes Bi-Phase, Sodium - Oxygen - Hydrogen, Chemical Equilibrium Calculation Program'. Gibbs free energy minimization method is used because of the special merits that easily add and change chemical species, and generally deal many thermochemical reaction systems in addition to constant temperature and pressure one. Three new methods are developed for solving multi-phase sodium reaction system in this study. One is to construct equation system by simplifying phase, and the other is to expand the Gibbs free energy minimization method into multi-phase system, and the last is to establish the effective searching method for the minimum value. Chemical compounds by the combustion of sodium in the air are calculated using BISHOP. The Calculated temperature and moisture conditions where sodium-oxide and hydroxide are formed qualitatively agree with the experiments. Deformation of sodium hydride is calculated by the program. The estimated result of the relationship between the deformation temperature and pressure closely agree with the well known experimental equation of Roy and Rodgers. It is concluded that BISHOP can be used for evaluated the combustion and deformation behaviors of sodium and its compounds. Hydrogen formation condition of the dump-tank room at the sodium leak event of FBR is quantitatively evaluated by BISHOP. It can be concluded that to keep the temperature of dump-tank room lower is effective method to suppress the formation of hydrogen. In case of choosing the lower inflammability limit of 4.1 mol% as the hydrogen concentration criterion, formation reaction of sodium hydride from sodium and hydrogen is facilitated below the room temperature of 800 K, and concentration of hydrogen

Experimental study on the phase equilibria of the Ag-Ti system

International Nuclear Information System (INIS)

Fu Xiaoliang; Li Changrong; Wang Fuming; Li Mei; Zhang Weijing

2005-01-01

The Ag-Ti diffusion couples were prepared by small pure silver plates closely packed in pure titanium powder, sealed in quartz tube, and annealed at 750 deg. C, 980 deg. C, 1100 deg. C and 1200 deg. C, respectively. The phase equilibrium relationship and the conjugate phase compositions in the Ag-Ti system were determined by means of the metallographic microscope and the electron probe microanalysis. Partial liquidus and solidus for the two-phase equilibrium, liquid + (βTi), were obtained. The narrow solution range for the intermediate phase (TiAg) was determined

Phase equilibrium, crystallization behavior and thermodynamic studies of (m-dinitrobenzene + vanillin) eutectic system

International Nuclear Information System (INIS)

Singh, Jayram; Singh, N.B.

2015-01-01

Graphical abstract: The phase diagram of (m-dinitrobenzene + vanillin) system. - Highlights: • (Thaw + melt) method has shown that (m-dinitrobenzene + vanillin) system forms simple eutectic type phase diagram. • Excess thermodynamic functions showed that eutectic mixture is non-ideal. • The flexural strength measurements have shown that in eutectic mixture, crystallization occurs in an ordered way. - Abstract: The phase diagram of (m-dinitrobenzene + vanillin) system has been studied by the thaw melt method and an eutectic type phase diagram was obtained. The linear velocities of crystallization of the parent components and the eutectic mixture were determined. The enthalpy of fusion of the components and the eutectic mixture were determined using the differential scanning calorimetric technique. Excess Gibbs energy, excess entropy, excess enthalpy of mixing, and interfacial energy have been calculated. FTIR spectroscopic studies and flexural strength measurements were also made. The results have shown that the eutectic is a non-ideal mixture of the two components. On the basis of Jackson’s roughness parameter, it is predicted that the eutectic has faceted morphology

Geochemical modelling of groundwater evolution using chemical equilibrium codes

International Nuclear Information System (INIS)

Pitkaenen, P.; Pirhonen, V.

1991-01-01

Geochemical equilibrium codes are a modern tool in studying interaction between groundwater and solid phases. The most common used programs and application subjects are shortly presented in this article. The main emphasis is laid on the approach method of using calculated results in evaluating groundwater evolution in hydrogeological system. At present in geochemical equilibrium modelling also kinetic as well as hydrologic constrains along a flow path are taken into consideration

Intermittent Fermi-Pasta-Ulam Dynamics at Equilibrium

Science.gov (United States)

Campbell, David; Danieli, Carlo; Flach, Sergej

The equilibrium value of an observable defines a manifold in the phase space of an ergodic and equipartitioned many-body syste. A typical trajectory pierces that manifold infinitely often as time goes to infinity. We use these piercings to measure both the relaxation time of the lowest frequency eigenmode of the Fermi-Pasta-Ulam chain, as well as the fluctuations of the subsequent dynamics in equilibrium. We show that previously obtained scaling laws for equipartition times are modified at low energy density due to an unexpected slowing down of the relaxation. The dynamics in equilibrium is characterized by a power-law distribution of excursion times far off equilibrium, with diverging variance. The long excursions arise from sticky dynamics close to regular orbits in the phase space. Our method is generalizable to large classes of many-body systems. The authors acknowledge financial support from IBS (Project Code IBS-R024-D1).

Cosmological QCD phase transition in steady non-equilibrium dissipative Hořava–Lifshitz early universe

International Nuclear Information System (INIS)

Khodadi, M.; Sepangi, H.R.

2014-01-01

We study the phase transition from quark–gluon plasma to hadrons in the early universe in the context of non-equilibrium thermodynamics. According to the standard model of cosmology, a phase transition associated with chiral symmetry breaking after the electro-weak transition has occurred when the universe was about 1–10 μs old. We focus attention on such a phase transition in the presence of a viscous relativistic cosmological background fluid in the framework of non-detailed balance Hořava–Lifshitz cosmology within an effective model of QCD. We consider a flat Friedmann–Robertson–Walker universe filled with a non-causal and a causal bulk viscous cosmological fluid respectively and investigate the effects of the running coupling constants of Hořava–Lifshitz gravity, λ, on the evolution of the physical quantities relevant to a description of the early universe, namely, the temperature T, scale factor a, deceleration parameter q and dimensionless ratio of the bulk viscosity coefficient to entropy density (ξ)/s . We assume that the bulk viscosity cosmological background fluid obeys the evolution equation of the steady truncated (Eckart) and full version of the Israel–Stewart fluid, respectively. -- Highlights: •In this paper we have studied quark–hadron phase transition in the early universe in the context of the Hořava–Lifshitz model. •We use a flat FRW universe with the bulk viscosity cosmological background fluid obeying the evolution equation of the steady truncated (Eckart) and full version of the Israel–Stewart fluid, respectively

Universality in equilibrium and away from it: A personal perspective

International Nuclear Information System (INIS)

Munoz, Miguel A.

2011-01-01

In this talk/paper I discuss the concept of universality in phase transitions and the question of whether universality classes are more robust in equilibrium than away from it. In both of these situations, the main ingredients determining universality are symmetries, conservation laws, the dimension of the space and of the order-parameter and the presence of long-range interactions or quenched disorder. The existence of detailed-balance and fluctuation-dissipation theorems imposes severe constraints on equilibrium systems, allowing to define universality classes in a very robust way; instead, non-equilibrium allows for more variability. Still, quite robust non-equilibrium universality classes have been identified in the last decades. Here, I discuss some examples in which (i) non-equilibrium phase transitions are simply controlled by equilibrium critical points, i.e. non-equilibrium ingredients turn out to be irrelevant in the renormalization group sense and (ii) non-equilibrium situations in which equilibrium seems to come out of the blue, generating an adequate effective description of intrinsically non-equilibrium problems. Afterwards, I shall describe different genuinely non-equilibrium phase transitions in which introducing small, apparently innocuous changes (namely: presence or absence of an underlying lattice, parity conservation in the overall number of particles, existence of an un-accessible vacuum state, deterministic versus stochastic microscopic rules, presence or absence of a Fermionic constraint), the critical behavior is altered, making the case for lack of robustness. However, it will be argued that in all these examples, there is an underlying good reason (in terms of general principles) for universality to be altered. The final conclusions are that: (i) robust universality classes exist both in equilibrium and non-equilibrium; (ii) symmetry and conservation principles are crucial in both, (iii) non-equilibrium allows for more variability (i

Considerations of stationary-phase interactions in groundwater pollution studies

International Nuclear Information System (INIS)

Hall, E.S.

1980-01-01

Studies of groundwater pollution are complicated by retention of both pollutant and tracers as static phases associated with the rock matrix. Three types of static phase are considered: (1) immobile pore water, (2) equilibrium adsorbed layers and (3) bulk precipitates, including biological systems. A brief discussion of the systems is given with examples from the work of the Water Research Centre on the problems encountered in quantifying groundwater pollution where static contamination may occur. (author)

Equilibrium, kinetics and thermodynamics studies of chitosan-based solid phase nanoparticles as sorbent for lead (II) cations from aqueous solution

Energy Technology Data Exchange (ETDEWEB)

Shaker, Medhat A., E-mail: drmashaker@yahoo.com [Current address: Chemistry Department, Faculty of Science, University of Jeddah, Jeddah (Saudi Arabia); Permanent address: Chemistry Department, Faculty of Science, Damanhour University, Damanhour (Egypt)

2015-07-15

Ternary nanoparticles of chitosan, non-viable biomass (Pseudomonas sp.) and gelatin, CPG were synthesized by chemical crosslinking method and applied as a novel and cost-effective solid phase to adsorb Pb(II) cations from aqueous solution. Characterization of the fabricated CPG nanoparticles and their complexation behavior were extensively interrogated by dynamic light scattering (DLS), FTIR, TGA, XRD and SEM techniques. The extent of adsorption was found to be a function of medium pH, contact time, initial Pb(II) concentration and temperature. The Langmuir, Freundlich, Dubinin–Radushkevich and Redlich–Peterson models were used to illustrate the isotherms of the adsorption system. The adsorption of Pb(II) cations onto CPG best-fits the Langmuir isotherm model which predicts two stoichiometric temperature-independent adsorption sites, A and B with variable capacities, 35.4 and 91.1 mg g{sup −1}, respectively and removal capacity above 90%. Thermodynamic studies revealed that the adsorption process was physical, spontaneous, and endothermic. The adsorption rate is influenced by temperature and the adsorption kinetic is well confirmed with pseudo-second-order equation compared with three other investigated kinetic models. Present study indicated potential applications of CPG nanoparticles as excellent natural and promising solid phase for Pb(II) extraction in wastewater treatment. - Graphical abstract: Display Omitted - Highlights: • Kinetics and thermodynamics of Pb{sup 2+} biosorption onto CPG nanoparticles are studied. • Adsorption kinetic data are best modeled using second-order rate equations. • The Pb{sup 2}adsorption onto CPG was physical diffusion controlled reaction. • The experimental equilibrium results well fit the Langmuir model. • The thermodynamics show endothermic, favorable and spontaneous adsorption processes.

Calculation of Multiphase Chemical Equilibrium by the Modified RAND Method

DEFF Research Database (Denmark)

Tsanas, Christos; Stenby, Erling Halfdan; Yan, Wei

2017-01-01

method. The modified RAND extends the classical RAND method from single-phase chemical reaction equilibrium of ideal systems to multiphase chemical equilibrium of nonideal systems. All components in all phases are treated in the same manner and the system Gibbs energy can be used to monitor convergence....... This is the first time that modified RAND was applied to multiphase chemical equilibrium systems. The combined algorithm was tested using nine examples covering vapor–liquid (VLE) and vapor–liquid–liquid equilibria (VLLE) of ideal and nonideal reaction systems. Successive substitution provided good initial......A robust and efficient algorithm for simultaneous chemical and phase equilibrium calculations is proposed. It combines two individual nonstoichiometric solving procedures: a nested-loop method with successive substitution for the first steps and final convergence with the second-order modified RAND...

Phase Equilibrium and Austenite Decomposition in Advanced High-Strength Medium-Mn Bainitic Steels

Directory of Open Access Journals (Sweden)

Adam Grajcar

2016-10-01

Full Text Available The work addresses the phase equilibrium analysis and austenite decomposition of two Nb-microalloyed medium-Mn steels containing 3% and 5% Mn. The pseudobinary Fe-C diagrams of the steels were calculated using Thermo-Calc. Thermodynamic calculations of the volume fraction evolution of microstructural constituents vs. temperature were carried out. The study comprised the determination of the time-temperature-transformation (TTT diagrams and continuous cooling transformation (CCT diagrams of the investigated steels. The diagrams were used to determine continuous and isothermal cooling paths suitable for production of bainite-based steels. It was found that the various Mn content strongly influences the hardenability of the steels and hence the austenite decomposition during cooling. The knowledge of CCT diagrams and the analysis of experimental dilatometric curves enabled to produce bainite-austenite mixtures in the thermomechanical simulator. Light microscopy (LM, scanning electron microscopy (SEM, and transmission electron microscopy (TEM were used to assess the effect of heat treatment on morphological details of produced multiphase microstructures.

Structural phase diagram and equilibrium oxygen partial pressure of YBa₂Cu₃O_6+x

DEFF Research Database (Denmark)

Andersen, N.H.; Lebech, B.; Poulsen, H.F.

1990-01-01

of the ordering of oxygen. Oxygen equilibrium partial pressure shows significant variations with temperature and concentration which indicate that x = 0.15 and x = 0.92 are minimum and maximum oxygen concentrations. Measurements of oxygen in-diffusion flow show relaxation type behaviour: View the MathML source......An experimental technique by which in-situ gas volumetric measurements are carried out on a neutron powder diffractometer, is presented and used for simultaneous studies of oxygen equilibrium partial pressure and the structural phase diagram of YBa2Cu3O6 + x. Experimental data was collected under...... near equilibrium conditions at 350 points in (x,T)-space with 0.15 gas law in connection with iodiometric titration and structural analyses. The temperature...

The role of equilibrium volume and magnetism on the stability of iron phases at high pressures.

Science.gov (United States)

Alnemrat, S; Hooper, J P; Vasiliev, I; Kiefer, B

2014-01-29

The present study provides new insights into the pressure dependence of magnetism by tracking the hybridization between crystal orbitals for pressures up to 600 GPa in the known hcp, bcc and fcc iron. The Birch-Murnaghan equation of state parameters are; bcc: V0 = 11.759 A(3)/atom, K0 = 177.72 GPa; hcp: V0 = 10.525 A(3)/atom, K0 = 295.16 GPa; and fcc: V0 = 10.682 A(3)/atom, K0 = 274.57 GPa. These parameters compare favorably with previous studies. Consistent with previous studies we find that the close-packed hcp and fcc phases are non-magnetic at pressures above 50 GPa and 60 GPa, respectively. The principal features of magnetism in iron are predicted to be invariant, at least up to ∼6% overextension of the equilibrium volume. Our results predict that magnetism for overextended fcc iron disappears via an intermediate spin state. This feature suggests that overextended lattices can be used to stabilize particular magnetic states. The analysis of the orbital hybridization shows that the magnetic bcc structure at high pressures is stabilized by splitting the majority and minority spin bands. The bcc phase is found to be magnetic at least up to 600 GPa; however, magnetism is insufficient to stabilize the bcc phase itself, at least at low temperatures. Finally, the analysis of the orbital contributions to the total energy provides evidence that non-magnetic hcp and fcc phases are likely more stable than bcc at core earth pressures.

A Study of Interdiffusion in the Fe-C/Ti System Under Equilibrium and Nonequilibrium Conditions

Science.gov (United States)

Prasanthi, T. N.; Sudha, C.; Saroja, S.

2017-04-01

In the present study, diffusion behavior under equilibrium and nonequilibrium conditions in a Fe-C/Ti system is studied in the temperature range of 773 K to 1073 K (500 °C to 800 °C). A defect-free weld joint between mild steel (MS) (Fe-0.14 pct C) and Ti Grade 2 obtained by friction welding is diffusion annealed for various durations to study the interdiffusion behavior under equilibrium conditions, while an explosive clad joint is used to study interdiffusion under nonequilibrium conditions. From the elemental concentration profiles obtained across the MS-Ti interface using electron-probe microanalysis and imaging of the interface, the formation of distinct diffusion zones as a function of temperature and time is established. Concentration and temperature dependence of the interdiffusion coefficients ( D( c)) and activation energies are determined. Under equilibrium conditions, the change in molar volume with concentration shows a close match with the ideal Vegard's law, whereas a negative deviation is observed for nonequilibrium conditions. This deviation can be attributed to the formation of secondary phases, which, in turn, alters the D( c) values of diffusing species. Calculations showed that the D 0 and activation energy for interdiffusion under equilibrium is on the order of 10-11 m2/s and 147 kJ/mol, whereas it is far lower in the nonequilibrium case (10-10 m2/s and 117 kJ/mol) in the compositional range of 40 to 50 wt pct Fe, which also manifests as accelerated growth kinetics of the different diffusion zones.

Numerical study for determining PF coil system parameters in MHD equilibrium of KT-2 tokamak plasma

International Nuclear Information System (INIS)

Ryu, J.; Hong, S.H.; Lee, K.W.; Hong, B.G.; In, S.R.; Kim, S.K.

1995-01-01

The KT-2 is a large-aspect-ratio medium-sized divertor tokamak in the conceptual design phase and planned to be operational in 1998 at the Korea Atomic Energy Research Institute (KAERI). Plasma equilibrium in tokamak can be acquired by controlling the current of poloidal field (PF) coils in appropriate geometries and positions. In this study, the authors have performed numerical calculations to achieve the various equilibrium conditions fitting given plasma shapes and satisfying PF current limitations. Usually an ideal magnetohydrodynamic (MHD) equation is used to obtain the equilibrium solution of tokamak plasma, and it is practical to take advantage of a numerical method in solving the MHD equation because it has nonlinear source terms. Two equilibrium codes have been applied to find a double-null configuration of free-boundary tokamak plasma in KT-2: one is of the authors' own developing and the other is a free-boundary tokamak equilibrium code (FBT) that has been used mainly for the verification of developed code's results. PF coil system parameters including their positions and currents are determined for the optimization of input power required when the specifications of KT-2 tokamak are met. Then, several sets of equilibrium conditions during the tokamak operation are found to observe the changes of poloidal field currents with the passing of operation time step, and the basic stability problems related with the magnetic field structure is also considered

Equilibrium and non-equilibrium metal-ceramic interfaces

International Nuclear Information System (INIS)

Gao, Y.; Merkle, K.L.

1992-01-01

Metal-ceramic interfaces in thermodynamic equilibrium (Au/ZrO 2 ) and non-equilibrium (Au/MgO) have been studied by TEM and HREM. In the Au/ZrO 2 system, ZrO 2 precipitates formed by internal oxidation of a 7%Zr-Au alloy show a cubic ZrO 2 phase. It appears that formation of the cubic ZrO 2 is facilitated by alignment with the Au matrix. Most of the ZrO 2 precipitates have a perfect cube-on-cube orientation relationship with the Au matrix. The large number of interfacial steps observed in a short-time annealing experiment indicate that the precipitates are formed by the ledge growth mechanism. The lowest interfacial energy is indicated by the dominance of closed-packed [111] Au/ZrO 2 interfaces. In the Au/MgO system, composite films with small MgO smoke particles embedded in a Au matrix were prepared by a thin film technique. HREM observations show that most of the Au/MgO interfaces have a strong tendency to maintain a dense lattice structure across the interfaces irrespective of whether the interfaces are incoherent or semi-coherent. This paper reports that this indicates that there may be a relatively strong bond between MgO and Au

Thermodynamics of the multicomponent vapor-liquid equilibrium under capillary pressure difference

DEFF Research Database (Denmark)

Shapiro, Alexander; Stenby, Erling Halfdan

2001-01-01

We discuss the two-phase multicomponent equilibrium, provided that the phase pressures are different due to the action of capillary forces. We prove the two general properties of such an equilibrium, which have previously been known for a single-component case, however, to the best of our knowledge......, not for the multicomponent mixtures. The importance is emphasized on the space of the intensive variables P, T and mu (i), where the laws of capillary equilibrium have a simple geometrical interpretation. We formulate thermodynamic problems specific to such an equilibrium, and outline changes to be introduced to common...... algorithms of flash calculations in order to solve these problems. Sample calculations show large variation of the capillary properties of the mixture in the very neighborhood of the phase envelope and the restrictive role of the spinodal surface as a boundary for possible equilibrium states with different...

Equilibrium and kinetic studies of systems of hydrogen isotopes, lithium hydrides, aluminum, and LiAlO2

International Nuclear Information System (INIS)

Owen, J.H.; Randall, D.

1976-01-01

Tritium might be bred by the 6 Li(n,α)T reaction in a solid lithium alloy or compound in the blanket of a controlled thermonuclear reactor to avoid problems associated with molten lithium or lithium compounds. Li--Al and LiAlO 2 systems containing hydrogen, deuterium, or tritium were studied 10 to 15 years ago at the Savannah River Laboratory. This paper descibes measurements of (1) the distribution of tritium and helium throughout both α and β phases of irradiated Li--Al alloy, (2) the migration rate of tritium to the β phase during moderate heating, (3) equilibrium pressures as functions of temperature of H 2 , D 2 , or T 2 in contact with lithium hydrides + aluminum, Li--Al alloy, or irradiated Li--Al alloy, (4) the equilibrium constant for the reaction LiH + Al → LiAl + 1 / 2 H 2 as a function of temperature, and (5) extraction rates of tritium from irradiated LiAlO 2 targets at elevated temperatures

Isotope anomalies in oxygen isotope exchange equilibrium systems

International Nuclear Information System (INIS)

Kotaka, M.

1997-01-01

The purpose of the present work is to elucidate the isotope anomalies in oxygen isotope exchange equilibrium systems, according to the calculations of the equilibrium constants for oxygen isotopic exchange reactions, and the calculations of the oxygen isotope separation factors between two phases. The equilibrium constants (K65, K67, K68 and K69) of 16 O- 15 O, 16 O 17 O, 16 O- 18 O, and 16 O- 19 O exchange reactions between diatomic oxides were calculated in a wide temperature range on the basis of quantum statistical mechanics. Many equilibrium constants showed the anomalous mass effects, and then had the crossover temperatures and the mass independent fractionation (MIF) temperatures which held K67 = K65, K67 = K68, or K67 = K69, etc. For example, the equilibrium constants for the reactions between OH and the other diatomic oxides (MO) showed the anomalous mass effects, when M was Li, Na, Mg, K, Fe, Al, Ge, Zr, Pt, etc. The 16 O 15 O, 16 O 17 O, 16 O- 18 O, and 16 O- 19 O oxygen isotope separation factors (S65, S67, S68 and S69) between two phases were calculated, when OH and CO were in the first phase, and SiO was in the second phase. Although the oxygen isotopic exchange equilibria in the two phases had no MIF and crossover temperatures, the separation factors showed the anomalous mass effects and had the temperatures. According to what is called the normal mass effects for the equilibrium constant of isotopic exchange reaction, the value of InK68/InK67 is 1.885. Therefore, the value of InS68/InS67 should be 1.885 too. The value calculated, however, widely changed. It can be concluded from the results obtained in the present work that some oxygen isotopic exchange equilibria cause the anomalous mass effects, the anomalous oxygen isotope separation factors, and then isotope anomalies

Stability limit of liquid water in metastable equilibrium with subsaturated vapors.

Science.gov (United States)

Wheeler, Tobias D; Stroock, Abraham D

2009-07-07

A pure liquid can reach metastable equilibrium with its subsaturated vapor across an appropriate membrane. This situation is analogous to osmotic equilibrium: the reduced chemical potential of the dilute phase (the subsaturated vapor) is compensated by a difference in pressure between the phases. To equilibrate with subsaturated vapor, the liquid phase assumes a pressure that is lower than its standard vapor pressure, such that the liquid phase is metastable with respect to the vapor phase. For sufficiently subsaturated vapors, the liquid phase can even assume negative pressures. The appropriate membrane for this metastable equilibrium must provide the necessary mechanical support to sustain the difference in pressure between the two phases, limit nonhomogeneous mechanisms of cavitation, and resist the entry of the dilutant (gases) into the pure phase (liquid). In this article, we present a study of the limit of stability of liquid water--the degree of subsaturation at which the liquid cavitates--in this metastable state within microscale voids embedded in hydrogel membranes. We refer to these structures as vapor-coupled voids (VCVs). In these VCVs, we observed that liquid water cavitated when placed in equilibrium with vapors of activity aw,vapairhumiditynucleation theory or molecular simulations (Pcav=-140 to -180 MPa). To determine the cause of the disparity between the observed and predicted stability limit, we examine experimentally the likelihood of several nonhomogeneous mechanisms of nucleation: (i) heterogeneous nucleation caused by hydrophobic patches on void walls, (ii) nucleation caused by the presence of dissolved solute, (iii) nucleation caused by the presence of pre-existing vapor nuclei, and (iv) invasion of air through the hydrogel membrane into the voids. We conclude that, of these possibilities, (i) and (ii) cannot be discounted, whereas (iii) and (iv) are unlikely to play a role in determining the stability limit.

Phase evolution and infrared transmittance in monophasic VO{sub 2} synthesized by a rapid non-equilibrium process

Energy Technology Data Exchange (ETDEWEB)

Rajeswaran, Bharathi, E-mail: rajeswaran.bharathi@gmail.com; Umarji, A.M.

2017-04-01

VO{sub 2} displays a semiconducting to metallic (SMT) transition accessible near room temperature. This makes it one of the most sought after materials for electrical and optical switching. But this can be utilized only when the synthesis process yields phase pure VO{sub 2} without other oxides of vanadium. Across the SMT, VO{sub 2} exhibits difference crystal structures with a rich phase behavior of insulating monoclinic M1, M2 and T phases. The objective of this study is to synthesize phase pure VO{sub 2} and to investigate its structural evolution and infrared switching during the transition. In this work, a rapid non-equilibrium process namely Solution Combustion Synthesis (SCS) was employed. The structural phase transition (SPT) of VO{sub 2} nanostructures synthesized by SCS was investigated by in-situ temperature controlled XRD across the SMT. Gaussian curve fittings for measured XRD patterns revealed that competing phases of M1 and R significantly contribute to the observed pattern at every increase in temperature. The powders were further characterized by FTIR, DSC and DC electrical conductivity. These studies show that a sharp SMT was observed at 68–70 °C. Infrared transmittance experiments pinpointed the transition. Carrier density and mobility of VO{sub 2} were calculated. This suggests that this VO{sub 2} thus synthesized displays excellent phase transition behavior and can be utilized in optical and electrical switching. - Highlights: • VO{sub 2} has been synthesized by an easy, rapid, cost-effective, two-step, novel reaction. • High temperature XRD and DSC showed first order phase transition. • IR transmittance showed a decrease in transmittance at high temperatures enabling it to be used for IR sensing.

Isothermal phase (vapour + liquid) equilibrium data for binary mixtures of propene (R1270) with either 1,1,2,3,3,3-hexafluoro-1-propene (R1216) or 2,2,3-trifluoro-3-(trifluoromethyl)oxirane in the temperature range of (279 to 318) K

International Nuclear Information System (INIS)

Subramoney, Shalendra Clinton; Nelson, Wayne Michael; Courtial, Xavier; Naidoo, Paramespri; Coquelet, Christophe; Richon, Dominique; Ramjugernath, Deresh

2015-01-01

Highlights: • Phase equilibrium data for propene and hexafluoropropylene. • Phase equilibrium data for propene and hexafluoropropylene oxide. • Systems exhibit pressure-maximum azeotropes. • Data well correlated by Peng–Robinson equation of state with the Wong–Sandler mixing rule. - Abstract: Isothermal (vapour + liquid) equilibrium data (P–x–y) are presented for the 1-propene 1,1,2,3,3,3-hexafluoro-1-propene and the 1-propene + 2,2,3-trifluoro-3-(trifluoromethyl)oxirane binary systems. Both binary systems were studied at five temperatures, ranging from (279.36 to 318.09) K, at pressures up to 2 MPa. The experimental (vapour + liquid) equilibrium data were measured using an apparatus based on the “(static + analytic)” method incorporating a single movable Rapid On-Line Sampler-Injector to sample the liquid and vapour phases at equilibrium. The expanded uncertainties are approximated on average as T = 0.07 K, 0.008 MPa, and 0.007 and 0.009 for the temperature, pressure, and the liquid and vapour mole fractions, respectively. A homogenous maximum-pressure azeotrope was observed for both binary systems at all temperatures studied. The experimental data were correlated with the Peng–Robinson equation of state using the Mathias–Copeman alpha function, paired with the Wong–Sandler mixing rule and the Non-Random Two Liquid activity coefficient model. The model provided satisfactory representation of the phase equilibrium data measured

Numerical Verification Of Equilibrium Chemistry

International Nuclear Information System (INIS)

Piro, Markus; Lewis, Brent; Thompson, William T.; Simunovic, Srdjan; Besmann, Theodore M.

2010-01-01

A numerical tool is in an advanced state of development to compute the equilibrium compositions of phases and their proportions in multi-component systems of importance to the nuclear industry. The resulting software is being conceived for direct integration into large multi-physics fuel performance codes, particularly for providing boundary conditions in heat and mass transport modules. However, any numerical errors produced in equilibrium chemistry computations will be propagated in subsequent heat and mass transport calculations, thus falsely predicting nuclear fuel behaviour. The necessity for a reliable method to numerically verify chemical equilibrium computations is emphasized by the requirement to handle the very large number of elements necessary to capture the entire fission product inventory. A simple, reliable and comprehensive numerical verification method is presented which can be invoked by any equilibrium chemistry solver for quality assurance purposes.

Modeling of phase equilibrium of North Sea oils with water and MEG

DEFF Research Database (Denmark)

Frost, Michael Grynnerup; Kontogeorgis, Georgios; von Solms, Nicolas

2016-01-01

The complex phase equilibrium between reservoir fluids and associating compounds like water and glycols has become very important as the increasing global energy demand pushes the oil industry to use advanced methods to increase oil recovery, such as increasing the use of various chemicals...... to ensure a constant and safe production. The CPA equation of state has been successfully applied in the past to well defined systems and gas condensates containing associating compounds. It has also been extended to reservoir fluids in presence of water and polar chemicals using modified correlations...... for critical temperature, pressure and acentric factor.In this work, we evaluate CPA using recently developed correlations for predicting the binary interaction parameters between MEG/hydrocarbons and water/hydrocarbons, for a wide range of systems containing reservoir fluids and production chemicals...

Equilibrium and non-equilibrium phenomena in arcs and torches

NARCIS (Netherlands)

Mullen, van der J.J.A.M.

2000-01-01

A general treatment of non-equilibrium plasma aspects is obtained by relating transport fluxes to equilibrium restoring processes in so-called disturbed Bilateral Relations. The (non) equilibrium stage of a small microwave induced plasma serves as case study.

Computational studies in tokamak equilibrium and transport

International Nuclear Information System (INIS)

Braams, B.J.

1986-01-01

This thesis is concerned with some problems arising in the magnetic confinement approach to controlled thermonuclear fusion. The work address the numerical modelling of equilibrium and transport properties of a confined plasma and the interpretation of experimental data. The thesis is divided in two parts. Part 1 is devoted to some aspects of the MHD equilibrium problem, both in the 'direct' formulation (given an equation for the plasma current, the corresponding equilibrium is to be determined) and in the 'inverse' formulation (the interpretation of measurements at the plasma edge). Part 2 is devoted to numerical studies of the edge plasma. The appropriate Navier-Stokes system of fluid equations is solved in a two-dimensional geometry. The main interest of this work is to develop an understanding of particle and energy transport in the scrape-off layer and onto material boundaries, and also to contribute to the conceptual design of the NET/INTOR tokamak reactor experiment. (Auth.)

A simple and rational numerical method of two-phase flow with volume-junction model. 2. The numerical method for general condition of two-phase flow in non-equilibrium states

International Nuclear Information System (INIS)

Okazaki, Motoaki

1997-11-01

In the previous report, the usefulness of a new numerical method to achieve a rigorous numerical calculation using a simple explicit method with the volume-junction model was presented with the verification calculation for the depressurization of a saturated two-phase mixture. In this report, on the basis of solution method above, a numerical method for general condition of two-phase flow in non-equilibrium states is presented. In general condition of two-phase flow, the combinations of saturated and non-saturated conditions of each phase are considered in the each flow of volume and junction. Numerical evaluation programs are separately prepared for each combination of flow condition. Several numerical calculations of various kinds of non-equilibrium two-phase flow are made to examine the validity of the numerical method. Calculated results showed that the thermodynamic states obtained in different solution schemes were consistent with each other. In the first scheme, the states are determined by using the steam table as a function of pressure and specific enthalpy which are obtained as the solutions of simultaneous equations. In the second scheme, density and specific enthalpy of each phase are directly calculated by using conservation equations of mass and enthalpy of each phase, respectively. Further, no accumulation of error in mass and energy was found. As for the specific enthalpy, two cases of using energy equations for the volume are examined. The first case uses total energy conservation equation and the second case uses the type of the first law of thermodynamics. The results of both cases agreed well. (author)

Extraction behavior and phase equilibrium in 2-propanol-1,2-dichloroethane-water

Energy Technology Data Exchange (ETDEWEB)

Ziak, J.; Kubis, L.

1980-01-01

For the purpose of studying extraction characteristics the liquid-liquid equilibrium in the system 2-propanol-1,2-dichloroethane-water was studied at temperatures of 20/sup 0/, 30/sup 0/, and 40/sup 0/. The obtained data are presented in tabular and graphical forms.

The equilibrium hydrogen pressure-temperature diagram for the liquid sodium-hydrogen-oxygen system

International Nuclear Information System (INIS)

Knights, C.F.; Whittingham, A.C.

1982-01-01

The underlying equilibria in the sodium-hydrogen-oxygen system are presented in the form of a completmentary hydrogen equilibrium pressure-temperature diagram, constructed by using published data and supplemented by experimental measurements of hydrogen equilibrium pressures over condensed phases in the system. Possible applications of the equilibrium pressure-temperature phase diagram limitations regarding its use are outlined

The Computerised Calculus in the Prognosis of the Phase Equilibrium Diagram of the Ternary System Al-Cu-Si

Directory of Open Access Journals (Sweden)

Florentina A. Cziple

2006-10-01

Full Text Available The paper presents a model for establishing the mathematical functions of the liquidus and solidus curves, from the binary diagrams Al-Si, Si-Cu, Cu-Al and their use in the prognosis of the phase equilibrium diagram from the ternary system Al-Cu-Si. We have studied the model of the non-ideal liquid solution of the regular type. The calculus and graphic plotting of the equations for the binary systems has been performed on the computer with the software programmes MathCad 2000 Professional, Statistica 5, Curve Expert, and for the ternary system Al-Cu-Si, with the 3D StudioMax software

Salt-Zeolite Ion Exchange Equilibrium Studies for Complete Set of Fission Products in Molten LiCl-KCl

International Nuclear Information System (INIS)

Yoo, Tae-Sic; Frank, Steven M.; Simpson, Michael F.; Hahn, Paula A.; Battisti, Terry J.; Phongikaroon, Supathorn

2010-01-01

This paper presents results on LiCl-KCl based molten salts/zeolite-A contact experiments and the associated equilibrium ion exchange model. Experiments examine the contact behaviors of various ternary salts (LiCl-KCl-YCl3, LiCl-KCl-LaCl3, and LiCl-KCl-PrCl3) and quaternary salts (LiCl-KCl-CsCl-NdCl3 and LiCl-KCl-CsCl-SrCl2) with the zeolite-A. The developed equilibrium model assumes that there are ion exchange and occlusion sites, both of which are in equilibrium with the molten salt phase. A systematic approach in estimating total occlusion capacity of the zeolite-A is developed. The parameters of the model, including the total occlusion capacity of the zeolite-A, were determined from fitting experimental data collected via multiple independent studies including the ones reported in this paper. Experiments involving ternary salts were used for estimating the parameters of the model, while those involving quaternary salts were used to validate the model.

Equilibrium gas-oil ratio measurements using a microfluidic technique.

Science.gov (United States)

Fisher, Robert; Shah, Mohammad Khalid; Eskin, Dmitry; Schmidt, Kurt; Singh, Anil; Molla, Shahnawaz; Mostowfi, Farshid

2013-07-07

A method for measuring the equilibrium GOR (gas-oil ratio) of reservoir fluids using microfluidic technology is developed. Live crude oils (crude oil with dissolved gas) are injected into a long serpentine microchannel at reservoir pressure. The fluid forms a segmented flow as it travels through the channel. Gas and liquid phases are produced from the exit port of the channel that is maintained at atmospheric conditions. The process is analogous to the production of crude oil from a formation. By using compositional analysis and thermodynamic principles of hydrocarbon fluids, we show excellent equilibrium between the produced gas and liquid phases is achieved. The GOR of a reservoir fluid is a key parameter in determining the equation of state of a crude oil. Equations of state that are commonly used in petroleum engineering and reservoir simulations describe the phase behaviour of a fluid at equilibrium state. Therefore, to accurately determine the coefficients of an equation of state, the produced gas and liquid phases have to be as close to the thermodynamic equilibrium as possible. In the examples presented here, the GORs measured with the microfluidic technique agreed with GOR values obtained from conventional methods. Furthermore, when compared to conventional methods, the microfluidic technique was simpler to perform, required less equipment, and yielded better repeatability.

Choking flow modeling with mechanical and thermal non-equilibrium

Energy Technology Data Exchange (ETDEWEB)

Yoon, H.J.; Ishii, M.; Revankar, S.T. [School of Nuclear Engineering, Purdue University, West Lafayette, IN 47907 (United States)

2006-01-15

The mechanistic model, which considers the mechanical and thermal non-equilibrium, is described for two-phase choking flow. The choking mass flux is obtained from the momentum equation with the definition of choking. The key parameter for the mechanical non-equilibrium is a slip ratio. The dependent parameters for the slip ratio are identified. In this research, the slip ratio which is defined in the drift flux model is used to identify the impact parameters on the slip ratio. Because the slip ratio in the drift flux model is related to the distribution parameter and drift velocity, the adequate correlations depending on the flow regime are introduced in this study. For the thermal non-equilibrium, the model is developed with bubble conduction time and Bernoulli choking model. In case of highly subcooled water compared to the inlet pressure, the Bernoulli choking model using the pressure undershoot is used because there is no bubble generation in the test section. When the phase change happens inside the test section, two-phase choking model with relaxation time calculates the choking mass flux. According to the comparison of model prediction with experimental data shows good agreement. The developed model shows good prediction in both low and high pressure ranges. (author)

Equilibrium aluminium hydroxo-oxalate phases during initial clay formation; H +-Al 3+-oxalic acid-Na + system

Science.gov (United States)

Bilinski, Halka; Horvath, Laszlo; Ingri, Nils; Sjöberg, Staffan

1986-09-01

The conditions necessary for initial clay formation have been studied in different model systems comprising different organic acids besides Si and Al. In the present paper the solid phases and the precipitation boundary characterizing the subsystem H +-Al 3+-oxalic acid (H 2L) are discussed. pH and tyndallometric measurements were performed in an ionic medium of 0.6 M Na(Cl) at 25 °C. The two phases Al 3(OH) 7(C 2O 4) · 3H 2O (phase I) and NaAl(OH) 2(C 2O 4) · 3H 2O (phase II) determine the precipitation boundary. The following formation constants for the two phases were deduced: lgβ1 = lg([ Al3+] -3[ H2C2O4] -1[ H+] 9 = -21.87 ± 0.08 and lgβ11 = lg([ Al3+] -1[ H2C2O4] -1[ H+] 4 = -5.61 ± 0.06. Phase I exists in the range [ Al] tot≥ 10 -4.4moldm-3,[ H2C2O4] tot ≥ 10 -4.9moldm-3 and at pH oxalic-rich natural waters. The more soluble sodium phase is unlikely to exist in natural waters. The two phases are metastable relative to crystalline gibbsite and may be considered as the first precipitation step in the transition from aqueous Al oxalates down to stable Al hydroxide. Model calculations illustrating these competing hydrolysis-complexation reactions are discussed in terms of predominance and speciation diagrams. The solid phases have been characterized by X-ray analysis of powders, TGA and IR spectra, and tentative structures are proposed. Phase I seems to be an octahedral layer structure, in which 3/5 of the octahedral sites between two close packed oxygen sheets are occupied by Al 3+ and the oxalate ion acts as a bridge ligand between two aluminium atoms. Phase II forms a more open sheet structure and has ion exchange properties. Powder data for a phase crystallized from the studied solution after a year are also presented. This phase, Na 4Al 2(OH) 2(C 2O 4) 4 · 10H 2O, supports the results from the equilibrium analysis of recent solution data by SJöBERG and ÖHMAN (1985), who have found the dinuclear complex Al 2(OH) 2(C 2O 4) 44- to exist in a

Equilibrium and non-equilibrium dynamics simultaneously operate in the Galápagos islands.

Science.gov (United States)

Valente, Luis M; Phillimore, Albert B; Etienne, Rampal S

2015-08-01

Island biotas emerge from the interplay between colonisation, speciation and extinction and are often the scene of spectacular adaptive radiations. A common assumption is that insular diversity is at a dynamic equilibrium, but for remote islands, such as Hawaii or Galápagos, this idea remains untested. Here, we reconstruct the temporal accumulation of terrestrial bird species of the Galápagos using a novel phylogenetic method that estimates rates of biota assembly for an entire community. We show that species richness on the archipelago is in an ascending phase and does not tend towards equilibrium. The majority of the avifauna diversifies at a slow rate, without detectable ecological limits. However, Darwin's finches form an exception: they rapidly reach a carrying capacity and subsequently follow a coalescent-like diversification process. Together, these results suggest that avian diversity of remote islands is rising, and challenge the mutual exclusivity of the non-equilibrium and equilibrium ecological paradigms. © 2015 The Authors Ecology Letters published by John Wiley & Sons Ltd and CNRS.

Equilibrium Sampling of Persistent and Bioaccumulative Compounds in Soil and Sediment: Comparison of Two Approaches To Determine Equilibrium Partitioning Concentrations in Lipids

DEFF Research Database (Denmark)

Mäenpää, Kimmo; Leppänen, Matti T.; Reichenberg, Fredrik

2011-01-01

with respect to equilibrium partitioning concentrations in lipids (Clipid,partitioning): (i) Solid phase microextraction in the headspace above the sample (HS-SPME) required optimization for its application to PCBs, and it was calibrated above external partitioning standards in olive oil. (ii) Equilibrium...

Mapping Isobaric Aging onto the Equilibrium Phase Diagram

DEFF Research Database (Denmark)

Niss, Kristine

2017-01-01

The linear volume relaxation and the nonlinear volume aging of a glass-forming liquid are measured, directly compared, and used to extract the out-of-equilibrium relaxation time. This opens a window to investigate how the relaxation time depends on temperature, structure, and volume in parts of p...

Intermittent many-body dynamics at equilibrium

Science.gov (United States)

Danieli, C.; Campbell, D. K.; Flach, S.

2017-06-01

The equilibrium value of an observable defines a manifold in the phase space of an ergodic and equipartitioned many-body system. A typical trajectory pierces that manifold infinitely often as time goes to infinity. We use these piercings to measure both the relaxation time of the lowest frequency eigenmode of the Fermi-Pasta-Ulam chain, as well as the fluctuations of the subsequent dynamics in equilibrium. The dynamics in equilibrium is characterized by a power-law distribution of excursion times far off equilibrium, with diverging variance. Long excursions arise from sticky dynamics close to q -breathers localized in normal mode space. Measuring the exponent allows one to predict the transition into nonergodic dynamics. We generalize our method to Klein-Gordon lattices where the sticky dynamics is due to discrete breathers localized in real space.

Interfaces at equilibrium: A guide to fundamentals.

Science.gov (United States)

Marmur, Abraham

2017-06-01

The fundamentals of the thermodynamics of interfaces are reviewed and concisely presented. The discussion starts with a short review of the elements of bulk thermodynamics that are also relevant to interfaces. It continues with the interfacial thermodynamics of two-phase systems, including the definition of interfacial tension and adsorption. Finally, the interfacial thermodynamics of three-phase (wetting) systems is discussed, including the topic of non-wettable surfaces. A clear distinction is made between equilibrium conditions, in terms of minimizing energies (internal, Gibbs or Helmholtz), and equilibrium indicators, in terms of measurable, intrinsic properties (temperature, chemical potential, pressure). It is emphasized that the equilibrium indicators are the same whatever energy is minimized, if the boundary conditions are properly chosen. Also, to avoid a common confusion, a distinction is made between systems of constant volume and systems with drops of constant volume. Copyright © 2016 Elsevier B.V. All rights reserved.

Chemical equilibrium in the GaP-HCl and InP-HCl systems

International Nuclear Information System (INIS)

Goliusov, V.A.; Voronin, V.A.; Chuchmarev, S.K.

1983-01-01

Chemical equilibrium in the GaP-HCl and InP-HCl systems is investigated experimentally, polynomial dependence of the total pressure on temperature (800-1100 K) and hydrochloric aci concntration under the experimental conditions is obtained. The technique for equilibrium calculation in hydrogencontaining chemical systems based on the tensimetric investigation results is suggested. The equilibrium gas phase composition in the GaP(InP)-HCl systems and self consistent, within the framework of the designed equilibrium model thermodynamic characteristics are determined. The effectiveness of gas-phase indium- and gallium phosphides precipitation in the GaP(InP)-HCl systems is calculated

Hydrodynamics and phases of flocks

International Nuclear Information System (INIS)

Toner, John; Tu Yuhai; Ramaswamy, Sriram

2005-01-01

We review the past decade's theoretical and experimental studies of flocking: the collective, coherent motion of large numbers of self-propelled 'particles' (usually, but not always, living organisms). Like equilibrium condensed matter systems, flocks exhibit distinct 'phases' which can be classified by their symmetries. Indeed, the phases that have been theoretically studied to date each have exactly the same symmetry as some equilibrium phase (e.g., ferromagnets, liquid crystals). This analogy with equilibrium phases of matter continues in that all flocks in the same phase, regardless of their constituents, have the same 'hydrodynamic'-that is, long-length scale and long-time behavior, just as, e.g., all equilibrium fluids are described by the Navier-Stokes equations. Flocks are nonetheless very different from equilibrium systems, due to the intrinsically nonequilibrium self-propulsion of the constituent 'organisms'. This difference between flocks and equilibrium systems is most dramatically manifested in the ability of the simplest phase of a flock, in which all the organisms are, on average moving in the same direction (we call this a 'ferromagnetic' flock; we also use the terms 'vector-ordered' and 'polar-ordered' for this situation) to exist even in two dimensions (i.e., creatures moving on a plane), in defiance of the well-known Mermin-Wagner theorem of equilibrium statistical mechanics, which states that a continuous symmetry (in this case, rotation invariance, or the ability of the flock to fly in any direction) can not be spontaneously broken in a two-dimensional system with only short-ranged interactions. The 'nematic' phase of flocks, in which all the creatures move preferentially, or are simply oriented preferentially, along the same axis, but with equal probability of moving in either direction, also differs dramatically from its equilibrium counterpart (in this case, nematic liquid crystals). Specifically, it shows enormous number fluctuations, which

Uniqueness of Specific Interfacial Area–Capillary Pressure–Saturation Relationship Under Non-Equilibrium Conditions in Two-Phase Porous Media Flow

KAUST Repository

Joekar-Niasar, Vahid

2012-02-23

The capillary pressure-saturation (P c-S w) relationship is one of the central constitutive relationships used in two-phase flow simulations. There are two major concerns regarding this relation. These concerns are partially studied in a hypothetical porous medium using a dynamic pore-network model called DYPOSIT, which has been employed and extended for this study: (a) P c-S w relationship is measured empirically under equilibrium conditions. It is then used in Darcy-based simulations for all dynamic conditions. This is only valid if there is a guarantee that this relationship is unique for a given flow process (drainage or imbibition) independent of dynamic conditions; (b) It is also known that P c-S w relationship is flow process dependent. Depending on drainage and imbibition, different curves can be achieved, which are referred to as "hysteresis". A thermodynamically derived theory (Hassanizadeh and Gray, Water Resour Res 29: 3389-3904, 1993a) suggests that, by introducing a new state variable, called the specific interfacial area (a nw, defined as the ratio of fluid-fluid interfacial area to the total volume of the domain), it is possible to define a unique relation between capillary pressure, saturation, and interfacial area. This study investigates these two aspects of capillary pressure-saturation relationship using a dynamic pore-network model. The simulation results imply that P c-S w relation not only depends on flow process (drainage and imbibition) but also on dynamic conditions for a given flow process. Moreover, this study attempts to obtain the first preliminary insights into the global functionality of capillary pressure-saturation-interfacial area relationship under equilibrium and non-equilibrium conditions and the uniqueness of P c-S w-a nw relationship. © 2012 The Author(s).

Equilibrium polymerization models of re-entrant self-assembly

Science.gov (United States)

Dudowicz, Jacek; Douglas, Jack F.; Freed, Karl F.

2009-04-01

As is well known, liquid-liquid phase separation can occur either upon heating or cooling, corresponding to lower and upper critical solution phase boundaries, respectively. Likewise, self-assembly transitions from a monomeric state to an organized polymeric state can proceed either upon increasing or decreasing temperature, and the concentration dependent ordering temperature is correspondingly called the "floor" or "ceiling" temperature. Motivated by the fact that some phase separating systems exhibit closed loop phase boundaries with two critical points, the present paper analyzes self-assembly analogs of re-entrant phase separation, i.e., re-entrant self-assembly. In particular, re-entrant self-assembly transitions are demonstrated to arise in thermally activated equilibrium self-assembling systems, when thermal activation is more favorable than chain propagation, and in equilibrium self-assembly near an adsorbing boundary where strong competition exists between adsorption and self-assembly. Apparently, the competition between interactions or equilibria generally underlies re-entrant behavior in both liquid-liquid phase separation and self-assembly transitions.

Predicting the growth of S i3N4 nanowires by phase-equilibrium-dominated vapor-liquid-solid mechanism

Science.gov (United States)

Zhang, Yongliang; Cai, Jing; Yang, Lijun; Wu, Qiang; Wang, Xizhang; Hu, Zheng

2017-09-01

Nanomaterial synthesis is experiencing a profound evolution from empirical science ("cook-and-look") to prediction and design, which depends on the deep insight into the growth mechanism. Herein, we report a generalized prediction of the growth of S i3N4 nanowires by nitriding F e28S i72 alloy particles across different phase regions based on our finding of the phase-equilibrium-dominated vapor-liquid-solid (PED-VLS) mechanism. All the predictions about the growth of S i3N4 nanowires, and the associated evolutions of lattice parameters and geometries of the coexisting Fe -Si alloy phases, are experimentally confirmed quantitatively. This progress corroborates the general validity of the PED-VLS mechanism, which could be applied to the design and controllable synthesis of various one-dimensional nanomaterials.

Non-Equilibrium Solidification of Undercooled Metallic Melts

Directory of Open Access Journals (Sweden)

Dieter M. Herlach

2014-06-01

Full Text Available If a liquid is undercooled below its equilibrium melting temperature an excess Gibbs free energy is created. This gives access to solidification of metastable solids under non-equilibrium conditions. In the present work, techniques of containerless processing are applied. Electromagnetic and electrostatic levitation enable to freely suspend a liquid drop of a few millimeters in diameter. Heterogeneous nucleation on container walls is completely avoided leading to large undercoolings. The freely suspended drop is accessible for direct observation of rapid solidification under conditions far away from equilibrium by applying proper diagnostic means. Nucleation of metastable crystalline phases is monitored by X-ray diffraction using synchrotron radiation during non-equilibrium solidification. While nucleation preselects the crystallographic phase, subsequent crystal growth controls the microstructure evolution. Metastable microstructures are obtained from deeply undercooled melts as supersaturated solid solutions, disordered superlattice structures of intermetallics. Nucleation and crystal growth take place by heat and mass transport. Comparative experiments in reduced gravity allow for investigations on how forced convection can be used to alter the transport processes and design materials by using undercooling and convection as process parameters.

Analytic and numerical studies of Scyllac equilibrium

International Nuclear Information System (INIS)

Barnes, D.C.; Brackbill, J.U.; Dagazian, R.Y.; Freidberg, J.P.; Schneider, W.; Betancourt, O.; Garabedian, P.

1976-01-01

The results of both numerical and analytic studies of the Scyllac equilibria are presented. Analytic expansions are used to derive equilibrium equations appropriate to noncircular cross sections, and compute the stellarator fields which produce toroidal force balance. Numerical algorithms are used to solve both the equilibrium equations and the full system of dynamical equations in three dimensions. Numerical equilibria are found for both l = 1,0 and l= 1,2 systems. It is found that the stellarator fields which produce equilibria in the l = 1.0 system are larger for diffuse than for sharp boundary plasma profiles, and that the stability of the equilibria depends strongly on the harmonic content of the stellarator fields

Non-equilibrium coherence dynamics in one-dimensional Bose gases

DEFF Research Database (Denmark)

Hofferberth, S.; Lesanovsky, Igor; Fischer, B.

2007-01-01

Low-dimensional systems provide beautiful examples of many-body quantum physics. For one-dimensional (1D) systems, the Luttinger liquid approach provides insight into universal properties. Much is known of the equilibrium state, both in the weakly and strongly interacting regimes. However......, the coherence factor is observed to approach a non-zero equilibrium value, as predicted by a Bogoliubov approach. This coupled-system decay to finite coherence is the matter wave equivalent of phase-locking two lasers by injection. The non-equilibrium dynamics of superfluids has an important role in a wide...... range of physical systems, such as superconductors, quantum Hall systems, superfluid helium and spin systems. Our experiments studying coherence dynamics show that 1D Bose gases are ideally suited for investigating this class of phenomena....

Equilibrium econophysics: A unified formalism for neoclassical economics and equilibrium thermodynamics

Science.gov (United States)

Sousa, Tânia; Domingos, Tiago

2006-11-01

We develop a unified conceptual and mathematical structure for equilibrium econophysics, i.e., the use of concepts and tools of equilibrium thermodynamics in neoclassical microeconomics and vice versa. Within this conceptual structure the results obtained in microeconomic theory are: (1) the definition of irreversibility in economic behavior; (2) the clarification that the Engel curve and the offer curve are not descriptions of real processes dictated by the maximization of utility at constant endowment; (3) the derivation of a relation between elasticities proving that economic elasticities are not all independent; (4) the proof that Giffen goods do not exist in a stable equilibrium; (5) the derivation that ‘economic integrability’ is equivalent to the generalized Le Chatelier principle and (6) the definition of a first order phase transition, i.e., a transition between separate points in the utility function. In thermodynamics the results obtained are: (1) a relation between the non-dimensional isothermal and adiabatic compressibilities and the increase or decrease in the thermodynamic potentials; (2) the distinction between mathematical integrability and optimization behavior and (3) the generalization of the Clapeyron equation.

Reaction paths and equilibrium end-points in solid-solution aqueous-solution systems

Science.gov (United States)

Glynn, P.D.; Reardon, E.J.; Plummer, Niel; Busenberg, E.

1990-01-01

Equations are presented describing equilibrium in binary solid-solution aqueous-solution (SSAS) systems after a dissolution, precipitation, or recrystallization process, as a function of the composition and relative proportion of the initial phases. Equilibrium phase diagrams incorporating the concept of stoichiometric saturation are used to interpret possible reaction paths and to demonstrate relations between stoichiometric saturation, primary saturation, and thermodynamic equilibrium states. The concept of stoichiometric saturation is found useful in interpreting and putting limits on dissolution pathways, but there currently is no basis for possible application of this concept to the prediction and/ or understanding of precipitation processes. Previously published dissolution experiments for (Ba, Sr)SO4 and (Sr, Ca)C??O3orth. solids are interpreted using equilibrium phase diagrams. These studies show that stoichiometric saturation can control, or at least influence, initial congruent dissolution pathways. The results for (Sr, Ca)CO3orth. solids reveal that stoichiometric saturation can also control the initial stages of incongruent dissolution, despite the intrinsic instability of some of the initial solids. In contrast, recrystallisation experiments in the highly soluble KCl-KBr-H2O system demonstrate equilibrium. The excess free energy of mixing calculated for K(Cl, Br) solids is closely modeled by the relation GE = ??KBr??KClRT[a0 + a1(2??KBr-1)], where a0 is 1.40 ?? 0.02, a1, is -0.08 ?? 0.03 at 25??C, and ??KBr and ??KCl are the mole fractions of KBr and KCl in the solids. The phase diagram constructed using this fit reveals an alyotropic maximum located at ??KBr = 0.676 and at a total solubility product, ???? = [K+]([Cl-] + [Br-]) = 15.35. ?? 1990.

Homogeneous non-equilibrium two-phase critical flow model

International Nuclear Information System (INIS)

Schroeder, J.J.; Vuxuan, N.

1987-01-01

An important aspect of nuclear and chemical reactor safety is the ability to predict the maximum or critical mass flow rate from a break or leak in a pipe system. At the beginning of such a blowdown, if the stagnation condition of the fluid is subcooled or slightly saturated thermodynamic non-equilibrium exists in the downstream, e.g. the fluid becomes superheated to a degree determined by the liquid pressure. A simplified non-equilibrium model, explained in this report, is valid for rapidly decreasing pressure along the flow path. It presumes that fluid has to be superheated by an amount governed by physical principles before it starts to flash into steam. The flow is assumed to be homogeneous, i.e. the steam and liquid velocities are equal. An adiabatic flow calculation mode (Fanno lines) is employed to evaluate the critical flow rate for long pipes. The model is found to satisfactorily describe critical flow tests. Good agreement is obtained with the large scale Marviken tests as well as with small scale experiments. (orig.)

Dissipation and the relaxation to equilibrium

International Nuclear Information System (INIS)

Evans, Denis J; Williams, Stephen R; Searles, Debra J

2009-01-01

Using the recently derived dissipation theorem and a corollary of the transient fluctuation theorem (TFT), namely the second-law inequality, we derive the unique time independent, equilibrium phase space distribution function for an ergodic Hamiltonian system in contact with a remote heat bath. We prove under very general conditions that any deviation from this equilibrium distribution breaks the time independence of the distribution. Provided temporal correlations decay, we show that any nonequilibrium distribution that is an even function of the momenta eventually relaxes (not necessarily monotonically) to the equilibrium distribution. Finally we prove that the negative logarithm of the microscopic partition function is equal to the thermodynamic Helmholtz free energy divided by the thermodynamic temperature and Boltzmann's constant. Our results complement and extend the findings of modern ergodic theory and show the importance of dissipation in the process of relaxation towards equilibrium

Equilibrium-torus bifurcation in nonsmooth systems

DEFF Research Database (Denmark)

Zhusubahyev, Z.T.; Mosekilde, Erik

2008-01-01

Considering a set of two coupled nonautonomous differential equations with discontinuous right-hand sides describing the behavior of a DC/DC power converter, we discuss a border-collision bifurcation that can lead to the birth of a two-dimensional invariant torus from a stable node equilibrium...... point. We obtain the chart of dynamic modes and show that there is a region of parameter space in which the system has a single stable node equilibrium point. Under variation of the parameters, this equilibrium may disappear as it collides with a discontinuity boundary between two smooth regions...... in the phase space. The disappearance of the equilibrium point is accompanied by the soft appearance of an unstable focus period-1 orbit surrounded by a resonant or ergodic torus. Detailed numerical calculations are supported by a theoretical investigation of the normal form map that represents the piecewise...

Influence of arc current and pressure on non-chemical equilibrium air arc behavior

Science.gov (United States)

Yi, WU; Yufei, CUI; Jiawei, DUAN; Hao, SUN; Chunlin, WANG; Chunping, NIU

2018-01-01

The influence of arc current and pressure on the non-chemical equilibrium (non-CE) air arc behavior of a nozzle structure was investigated based on the self-consistent non-chemical equilibrium model. The arc behavior during both the arc burning and arc decay phases were discussed at different currents and different pressures. We also devised the concept of a non-equilibrium parameter for a better understanding of non-CE effects. During the arc burning phase, the increasing current leads to a decrease of the non-equilibrium parameter of the particles in the arc core, while the increasing pressure leads to an increase of the non-equilibrium parameter of the particles in the arc core. During the arc decay phase, the non-CE effect will decrease by increasing the arc burning current and the nozzle pressure. Three factors together—convection, diffusion and chemical reactions—influence non-CE behavior.

Theory of chemical equilibrium in a lattice

International Nuclear Information System (INIS)

Dietrich, K.; Dufour, M.; Balazs, N.L.

1989-01-01

The chemical equilibrium is studied for the reaction A+B↔C, assuming that, initially, the particles B form a lattice and the particles A are statistically distributed on interstices. A mass action law is derived which defines the numbers n A , n B , n C of particles A, B, C in the chemical equilibrium assuming the initial distribution to be known. It predicts a considerably larger number n C of fused particles C compared to the mass action law for the gaseous phase. The result holds for an ordinary as well as for a nuclear lattice. Its possible relevance for the production of proton-rich isotopes in the universe is discussed. (orig.)

Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

Science.gov (United States)

Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

2016-03-01

Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

Equilibrium thermodynamics

CERN Document Server

de Oliveira, Mário J

2017-01-01

This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions. These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This new edit...

Deterpenation of eucalyptus essential oil by liquid + liquid extraction: Phase equilibrium and physical properties for model systems at T = 298.2 K

International Nuclear Information System (INIS)

Gonçalves, Daniel; Koshima, Cristina Chiyoda; Nakamoto, Karina Thiemi; Umeda, Thayla Karla; Aracava, Keila Kazue; Gonçalves, Cintia Bernardo; Rodrigues, Christianne Elisabete da Costa

2014-01-01

Highlights: • Fractionation of essential oil compounds. • Liquid + liquid equilibria of limonene, citronellal, ethanol and water were studied. • Distribution coefficients of limonene and citronellal were evaluated. • Densities and viscosities of the phases were experimentally determined. • Solvent selectivities and physical properties were dependent on citronellal and water mass fractions. -- Abstract: As the principal source in Brazil of eucalyptus essential oil extracts, Eucalyptus citriodora contains citronellal, an oxygenated compound responsible for the flavour characteristics. Deterpenation processes, consisting of the removal of terpenic hydrocarbons with the subsequent concentration of the oxygenated compounds, can be used to improve the aromatic characteristics of this essential oil. The purpose of this work was to perform a study of the technical feasibility of using a liquid + liquid extraction process to deterpenate eucalyptus essential oil. Model systems with various mixtures of limonene and citronellal (representing eucalyptus essential oil) as well as solvent (ethanol with various water mass fractions) were used to obtain liquid + liquid equilibrium data. The raffinate and extract phases were also analyzed to characterize the physical properties (density and viscosity). The equilibrium data were used to adjust the NRTL and UNIQUAC parameters. Two empirical models, the simple mixing rule and the Grunberg–Nissan model, were evaluated for use in the descriptions of the densities and viscosities, respectively, of the samples. Increasing the water content in the solvent resulted in decreases in the limonene and citronellal distribution coefficients, with consequential increases in the solvent selectivity values. Increasing values of the densities and viscosities, especially for the solvent-rich phases, were associated with systems using high amounts of hydrated ethanolic solvents

Bose-Einstein Condensation of Long-Lifetime Polaritons in Thermal Equilibrium.

Science.gov (United States)

Sun, Yongbao; Wen, Patrick; Yoon, Yoseob; Liu, Gangqiang; Steger, Mark; Pfeiffer, Loren N; West, Ken; Snoke, David W; Nelson, Keith A

2017-01-06

The experimental realization of Bose-Einstein condensation (BEC) with atoms and quasiparticles has triggered wide exploration of macroscopic quantum effects. Microcavity polaritons are of particular interest because quantum phenomena such as BEC and superfluidity can be observed at elevated temperatures. However, polariton lifetimes are typically too short to permit thermal equilibration. This has led to debate about whether polariton condensation is intrinsically a nonequilibrium effect. Here we report the first unambiguous observation of BEC of optically trapped polaritons in thermal equilibrium in a high-Q microcavity, evidenced by equilibrium Bose-Einstein distributions over broad ranges of polariton densities and bath temperatures. With thermal equilibrium established, we verify that polariton condensation is a phase transition with a well-defined density-temperature phase diagram. The measured phase boundary agrees well with the predictions of basic quantum gas theory.

The Rate-Controlled Constrained-Equilibrium Approach to Far-From-Local-Equilibrium Thermodynamics

Directory of Open Access Journals (Sweden)

Hameed Metghalchi

2012-01-01

Full Text Available The Rate-Controlled Constrained-Equilibrium (RCCE method for the description of the time-dependent behavior of dynamical systems in non-equilibrium states is a general, effective, physically based method for model order reduction that was originally developed in the framework of thermodynamics and chemical kinetics. A generalized mathematical formulation is presented here that allows including nonlinear constraints in non-local equilibrium systems characterized by the existence of a non-increasing Lyapunov functional under the system’s internal dynamics. The generalized formulation of RCCE enables to clarify the essentials of the method and the built-in general feature of thermodynamic consistency in the chemical kinetics context. In this paper, we work out the details of the method in a generalized mathematical-physics framework, but for definiteness we detail its well-known implementation in the traditional chemical kinetics framework. We detail proofs and spell out explicit functional dependences so as to bring out and clarify each underlying assumption of the method. In the standard context of chemical kinetics of ideal gas mixtures, we discuss the relations between the validity of the detailed balance condition off-equilibrium and the thermodynamic consistency of the method. We also discuss two examples of RCCE gas-phase combustion calculations to emphasize the constraint-dependent performance of the RCCE method.

Under What Conditions Can Equilibrium Gas-Particle Partitioning Be Expected to Hold in the Atmosphere?

Science.gov (United States)

Mai, Huajun; Shiraiwa, Manabu; Flagan, Richard C; Seinfeld, John H

2015-10-06

The prevailing treatment of secondary organic aerosol formation in atmospheric models is based on the assumption of instantaneous gas-particle equilibrium for the condensing species, yet compelling experimental evidence indicates that organic aerosols can exhibit the properties of highly viscous, semisolid particles, for which gas-particle equilibrium may be achieved slowly. The approach to gas-particle equilibrium partitioning is controlled by gas-phase diffusion, interfacial transport, and particle-phase diffusion. Here we evaluate the controlling processes and the time scale to achieve gas-particle equilibrium as a function of the volatility of the condensing species, its surface accommodation coefficient, and its particle-phase diffusivity. For particles in the size range of typical atmospheric organic aerosols (∼50-500 nm), the time scale to establish gas-particle equilibrium is generally governed either by interfacial accommodation or particle-phase diffusion. The rate of approach to equilibrium varies, depending on whether the bulk vapor concentration is constant, typical of an open system, or decreasing as a result of condensation into the particles, typical of a closed system.

Equilibrium distribution function in collisionless systems

International Nuclear Information System (INIS)

Pergamenshchik, V.M.

1988-01-01

Collisionless systems of a large number of N particles interacting by Coulomb forces are widely spread in cosmic and laboratory plasma. A statistical theory of equilibrium state of collisionless Coulomb systems which evolution obeys Vlasov equation is proposed. The developed formalism permits a sequential consideration of such distributed in one-particle six-dimensional phase space of a system and to obtain a simple result: equilibrium distribution function has the form of Fermi-Dirac distribution and doesn't depend on initial state factors

Simulation and experimental investigation of mechanical and thermal non-equilibrium effect on choking flow at low pressure

International Nuclear Information System (INIS)

Yoon, H.J.; Ishii, M.; Revankar, S.T.

2004-01-01

The prediction of two-phase choking flow at low pressure (<1MPa) is much more difficult than at relatively higher pressure due to the large density ratio and relatively large thermal and mechanical non-equilibrium between the phases. At low pressure currently available choking flow models are not reliable and satisfactory. In view of this, separate effect tests were conducted to systematically investigate the effects of mechanical and thermal non-equilibrium on the two-phase choking flow in a pipe. The systematic studies is not available in literature, therefore no clear understanding of these effects has been attained until now. A scaled integral facility called PUMA was used for these tests with specific boundary condition with several unique in-;line instruments. The mechanical non-equilibrium effect was studied with air-water choking flow. Subcooled water two-phase choking flow was studied to identify the effects of mechanical and thermal non-equilibrium. A typical nozzle and orifice were used as the choking flow section to evaluate the degree of non-equilibrium due to geometry. The slip ratio, which is a key parameter to express the mechanical non-equilibrium, is obtained upstream of the choking section in the air-water test. The measured choking mass flux for the nozzle was higher than the orifice at low flow quality (<0.05) for the same upstream flow quality indicating that there is a strong mechanical non-equilibrium at the choking plane. The thermal non-equilibrium effect was very strong at low pressure, however, no major influence of the geometry on this effect was observed. Experimental data were compared with RELAP5/MOD3.2.1.2, MOD3.3 beta and TRAC-M code predictions. The code predictions in general were not in agreement with the air-water choking flow test data. This indicated that the mechanical non-equilibrium effects were not properly modeled in the codes. The test data for subcooled water showed moderate decrease of choking mass flux with decrease

Experimental study and phase equilibrium modeling of systems containing acid gas and glycol

DEFF Research Database (Denmark)

Afzal, Waheed; Breil, Martin P.; Tsivintzelis, Ioannis

2012-01-01

In this work, we study phase equilibria of systems containing acid gases and glycols. The acid gases include carbonyl sulfide (COS), hydrogen sulfide (H2S), and carbon dioxide (CO2) while glycols include monoethylene glycol (MEG), diethylene glycol (DEG), and triethylene glycol (TEG). A brief lit...

Stable and metastable equilibrium states of the Zr-O system

International Nuclear Information System (INIS)

Versaci, R.A.; Abriata, J.P.; Garces, J.; Comision Nacional de Energia Atomica, San Carlos de Bariloche

1987-01-01

The precise knowledge of the phase diagrams is of fundamental importance for the comprehension of processes like soldering and thermal treatment. The Zr-O diagram has been widely studied, mainly in the zone corresponding to ZrO 2 . A critical analysis of the existing information about this diagram is presented. Furthermore, a lot of information about the phase equilibrium, metastable phase, crystal structure, thermodynamic properties and a possible diagram for pressures higher than one atmosphere is presented. (M.E.L.) [es

Diffusion relaxation times of nonequilibrium isolated small bodies and their solid phase ensembles to equilibrium states

Science.gov (United States)

Tovbin, Yu. K.

2017-08-01

The possibility of obtaining analytical estimates in a diffusion approximation of the times needed by nonequilibrium small bodies to relax to their equilibrium states based on knowledge of the mass transfer coefficient is considered. This coefficient is expressed as the product of the self-diffusion coefficient and the thermodynamic factor. A set of equations for the diffusion transport of mixture components is formulated, characteristic scales of the size of microheterogeneous phases are identified, and effective mass transfer coefficients are constructed for them. Allowing for the developed interface of coexisting and immiscible phases along with the porosity of solid phases is discussed. This approach can be applied to the diffusion equalization of concentrations of solid mixture components in many physicochemical systems: the mutual diffusion of components in multicomponent systems (alloys, semiconductors, solid mixtures of inert gases) and the mass transfer of an absorbed mobile component in the voids of a matrix consisting of slow components or a mixed composition of mobile and slow components (e.g., hydrogen in metals, oxygen in oxides, and the transfer of molecules through membranes of different natures, including polymeric).

Left ventricular function and visual phase analysis with equilibrium radionuclide angiography in patients with biventricular device

International Nuclear Information System (INIS)

Muxi, Africa; Setoain, Francisco J.; Pons, Francisca; Paredes, Pilar; Duch, Joan; Fuertes, Silvia; Ortin, Jaime; Mont, Lluis; Diaz-Infante, Ernesto

2008-01-01

Cardiac resynchronisation therapy (CRT) is a technique indicated in patients with moderate to severe heart failure and ventricular dyssynchrony. To evaluate left ventricular ejection fraction (LVEF) and synchronisation changes after CRT with a biventricular pacing implant, we used an equilibrium radionuclide angiography (ERNA). Fifty patients were studied. An ERNA was made 72 h and 6 months after the implant. Two acquisitions were performed: with the CRT device connected and after disconnecting it. In the follow-up, responders were defined as those who had improved in accordance with various clinical variables. Quantitative changes in LVEF and visual changes in synchronisation (phase analysis) were studied comparing the two studies and also comparing the connected and disconnected modes. At 6 months, 30 patients were defined as responders. LVEF increased significantly at 6 months compared with the 72-h study only in responders. At 72 h, the number of patients showing a decrease in LVEF (p < 0.05) or a synchronisation worsening after disconnecting the device was higher in responders than in nonresponders. At 6 months, 57% of responders had no synchronisation changes between the connected and disconnected modes, suggesting a resynchronisation process. ERNA permits the study of resynchronisation patients, showing a statistical LVEF improvement at 6 months. Moreover, visual phase analysis permits the study of the mechanism involved in the response, with an important number of responders with no changes between the two modes at 6 months. In the 72-h study, after disconnection of the device, LVEF and resynchronisation worsening can predict patient improvement at 6 months. (orig.)

The nature of the continuous non-equilibrium phase transition of Axelrod's model

Science.gov (United States)

Peres, Lucas R.; Fontanari, José F.

2015-09-01

Axelrod's model in the square lattice with nearest-neighbors interactions exhibits culturally homogeneous as well as culturally fragmented absorbing configurations. In the case in which the agents are characterized by F = 2 cultural features and each feature assumes k states drawn from a Poisson distribution of parameter q, these regimes are separated by a continuous transition at qc = 3.10 +/- 0.02 . Using Monte Carlo simulations and finite-size scaling we show that the mean density of cultural domains μ is an order parameter of the model that vanishes as μ ∼ (q - q_c)^β with β = 0.67 +/- 0.01 at the critical point. In addition, for the correlation length critical exponent we find ν = 1.63 +/- 0.04 and for Fisher's exponent, τ = 1.76 +/- 0.01 . This set of critical exponents places the continuous phase transition of Axelrod's model apart from the known universality classes of non-equilibrium lattice models.

Phase and vacancy behaviour of hard "slanted" cubes

Science.gov (United States)

van Damme, R.; van der Meer, B.; van den Broeke, J. J.; Smallenburg, F.; Filion, L.

2017-09-01

We use computer simulations to study the phase behaviour for hard, right rhombic prisms as a function of the angle of their rhombic face (the "slant" angle). More specifically, using a combination of event-driven molecular dynamics simulations, Monte Carlo simulations, and free-energy calculations, we determine and characterize the equilibrium phases formed by these particles for various slant angles and densities. Surprisingly, we find that the equilibrium crystal structure for a large range of slant angles and densities is the simple cubic crystal—despite the fact that the particles do not have cubic symmetry. Moreover, we find that the equilibrium vacancy concentration in this simple cubic phase is extremely high and depends only on the packing fraction and not the particle shape. At higher densities, a rhombic crystal appears as the equilibrium phase. We summarize the phase behaviour of this system by drawing a phase diagram in the slant angle-packing fraction plane.

Thermodynamic modelling of phase equilibrium in system Ti-B-Si-C, synthesis and phases composition of borides and carbides layers on titanic alloyVT-1 at electron beam treatment in vacuum

Science.gov (United States)

Smirnyagina, N. N.; Khaltanova, V. M.; Lapina, A. E.; Dasheev, D. E.

2017-01-01

Composite layers on the basis of carbides and borides the titan and silicon on titanic alloy VT-1 are generated at diffused saturation in vacuum. Formation in a composite of MAX phase Ti3SiC2 is shown. Thermodynamic research of phase equilibrium in systems Ti-Si-C and Ti-B-C in the conditions of high vacuum is executed. The thermodynamics, formation mechanisms of superfirm layers borides and carbides of the titan and silicon are investigated.

Quando a fase de equilíbrio pode ser suprimida nos exames de tomografia computadorizada de abdome? What is the real role of the equilibrium phase in abdominal computed tomography?

Directory of Open Access Journals (Sweden)

Priscila Silveira Salvadori

2013-04-01

Full Text Available OBJETIVO: Avaliar a necessidade de realização da fase de equilíbrio nos exames de tomografia computadorizada de abdome. MATERIAIS E MÉTODOS: Realizou-se estudo retrospectivo, transversal e observacional, avaliando 219 exames consecutivos de tomografia computadorizada de abdome com contraste intravenoso, realizados num período de três meses, com diversas indicações clínicas. Para cada exame foram emitidos dois pareceres, um avaliando o exame sem a fase de equilíbrio (primeira análise e o outro avaliando todas as fases em conjunto (segunda análise. Ao final de cada avaliação, foi estabelecido se houve mudança nos diagnósticos principais e secundários, entre a primeira e a segunda análise. Foi utilizada a extensão do teste exato de Fisher para avaliar a modificação dos diagnósticos principais (p 0,999. Com relação aos diagnósticos secundários, cinco exames (2,3% foram modificados. CONCLUSÃO: Para indicações clínicas como estadiamento tumoral, abdome agudo e pesquisa de coleção abdominal, a fase de equilíbrio não acrescenta contribuição diagnóstica expressiva, podendo ser suprimida dos protocolos de exame.OBJECTIVE: To evaluate the role of the equilibrium phase in abdominal computed tomography. MATERIALS AND METHODS: A retrospective, cross-sectional, observational study reviewed 219 consecutive contrast-enhanced abdominal computed tomography images acquired in a three-month period, for different clinical indications. For each study, two reports were issued - one based on the initial analysis of non-contrast-enhanced, arterial and portal phases only (first analysis, and a second reading of these phases added to the equilibrium phase (second analysis. At the end of both readings, differences between primary and secondary diagnoses were pointed out and recorded, in order to measure the impact of suppressing the equilibrium phase on the clinical outcome for each of the patients. The extension of the exact Fisher

Extraction of 2-Phenylethanol (PEA) from Aqueous Solution Using Ionic Liquids: Synthesis, Phase Equilibrium Investigation, Selectivity in Separation, and Thermodynamic Models.

Science.gov (United States)

Domańska, Urszula; Okuniewska, Patrycja; Paduszyński, Kamil; Królikowska, Marta; Zawadzki, Maciej; Więckowski, Mikołaj

2017-08-17

This study assessed the effect of ionic liquids (ILs) on extraction of 2-phenylethanol (PEA) from aqueous phase. It consists the synthesis of four new ILs, their physicochemical properties, and experimental solubility measurements in water as well as liquid-liquid phase equilibrium in ternary systems. ILs are an important new media for imaging and sensing applications because of their solvation property, thermal stability, and negligible vapor pressure. However, complex procedures and nonmiscibility with water are often required in PEA extraction. Herein, a facile and general strategy using four ILs as extraction media including the synthesis of new bis(fluorosulfonyl)imide-based ILs, 1-hexyl-methylmorpholinium bis(fluorosulfonyl)imide, [HMMOR][FSI], N-octylisoquinolinium bis(fluorosulfonyl)imide, [OiQuin][FSI], 1-butyl-1-methylpyrrolidinium bis(fluorosulfonyl)imide, [BMPYR][FSI], and N-triethyl-N-octylammonium bis(fluorosulfonyl)imide, [N 2228 ][FSI], were investigated. The thermal properties, density, viscosity, and surface tension of new ILs were measured. Calorimetric measurements (DSC) were used to determine the melting point and the enthalpy of melting as well as the glass transition temperature and heat capacity at glass transition of the ILs. The phase equilibrium in binary systems (IL + PEA, or water) and in ternary systems {IL (1) + PEA (2) + water (3)} at temperature T = 308.15 K and ambient pressure are reported. All systems present liquid-liquid equilibrium with the upper critical solution temperature (UCST). All ILs revealed complete miscibility with PEA. In all ternary systems immiscibility gap was observed, which classified measured systems as Treybal's type II. The two partially miscible binaries (IL + water) and (PEA + water) exist in these systems. The discussion contains the specific selectivity and the solute distribution ratio of separation for the used ILs. The commonly used NRTL model was used for the correlation of the experimental binary

3-dimensional lattice studies of the electroweak phase transition at MHiggs∼ 70 GeV

International Nuclear Information System (INIS)

Guertler, M.; Perlt, H.; Schiller, A.; Ilgenfritz, E.M.; Kripfganz, J.

1996-06-01

We study the electroweak phase transition by lattice simulations of an effective 3-dimensional theory, for a Higgs mass of about 70 GeV. Exploiting, among others, a variant of the equal weight criterion of phase equilibrium, we obtain transition temperature, latent heat and surface tension, and compare with M H ∼35 GeV. In the broken phase masses and Higgs condensates are compared to perturbation theory. For the symmetric phase, bound state masses and the static force are determined. (orig.)

Molecular dynamics study of CO2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

Science.gov (United States)

English, Niall J; Clarke, Elaine T

2013-09-07

Equilibrium and non-equilibrium molecular dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar CO2 hydrate interfaces in liquid water at 300-320 K. Different guest compositions, at 85%, 95%, and 100% of maximum theoretical occupation, led to statistically-significant differences in the observed initial dissociation rates. The melting temperatures of each interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model developed previously was applied to fit the observed dissociation profiles, and this helps to identify clearly two distinct régimes of break-up; a second well-defined region is essentially independent of composition and temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. From equilibrium MD of the two-phase systems at their melting point, the relaxation times of the auto-correlation functions of fluctuations in number of enclathrated guest molecules were used as a basis for comparison of the variation in the underlying, non-equilibrium, thermal-driven dissociation rates via Onsager's hypothesis, and statistically significant differences were found, confirming the value of a fluctuation-dissipation approach in this case.

Equilibrium and Kinetic Studies of Systems of Hydrogen Isotopes, Lithium Hydrides, Aluminum and LiAlO2

International Nuclear Information System (INIS)

Owen, J.H.

2001-01-01

This paper described measurements of (1) the distribution of tritium and helium throughout both phases of irradiated Li-Al alloy, (2) the migration rate of tritium during moderate heating, (3) equilibrium pressures as functions of temperature of H2, D2, or T2 in contact with lithium hydrides + aluminum, Li-Al alloy, or irradiated Li-Al alloy, (4) the equilibrium constant for the reaction as a function of temperature, and (5) extraction rates of tritium from irradiated LiAlO2 targets at elevated temperatures

Water adsorbate phases on ZnO and impact of vapor pressure on the equilibrium shape of nanoparticles

Science.gov (United States)

Kenmoe, Stephane; Biedermann, P. Ulrich

2018-02-01

ZnO nanoparticles are used as catalysts and have potential applications in gas-sensing and solar energy conversion. A fundamental understanding of the exposed crystal facets, their surface chemistry, and stability as a function of environmental conditions is essential for rational design and improvement of synthesis and properties. We study the stability of water adsorbate phases on the non-polar low-index (10 1 ¯ 0 ) and (11 2 ¯ 0 ) surfaces from low coverage to multilayers using ab initio thermodynamics. We show that phonon contributions and the entropies due to a 2D lattice gas at low coverage and multiple adsorbate configurations at higher coverage have an important impact on the stability range of water adsorbate phases in the (T,p) phase diagram. Based on this insight, we compute and analyze the possible growth mode of water films for pressures ranging from UHV via ambient conditions to high pressures and the impact of water adsorption on the equilibrium shape of nanoparticles in a humid environment. A 2D variant of the Wulff construction shows that the (10 1 ¯ 0 ) and (11 2 ¯ 0 ) surfaces coexist on 12-faceted prismatic ZnO nanoparticles in dry conditions, while in humid environment, the (10 1 ¯ 0 ) surface is selectively stabilized by water adsorption resulting in hexagonal prisms.

Equilibrium and extraction mechanism from monomeric and polimeric species of zirconium in solution. part. 2

International Nuclear Information System (INIS)

Azevedo, H.L.P. de.

1980-01-01

The mechanism of extraction and the equilibrium of chemical species from Zirconium solutions was studied. The multiple extraction method was used to show the species envolved in the extraction process and qualitative informations was obtained about the equilibrium between extractable species (monomers) and non-extractable species (polymers) in the aqueous phase. (M.J.C.) [pt

Comments on equilibrium, transient equilibrium, and secular equilibrium in serial radioactive decay

International Nuclear Information System (INIS)

Prince, J.R.

1979-01-01

Equations describing serial radioactive decay are reviewed along with published descriptions or transient and secular equilibrium. It is shown that terms describing equilibrium are not used in the same way by various authors. Specific definitions are proposed; they suggest that secular equilibrium is a subset of transient equilibrium

Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

Science.gov (United States)

Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

2014-05-01

The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

Phase equilibrium constraints on the origin of basalts, picrites, and komatiites

Science.gov (United States)

Herzberg, C.; O'Hara, M. J.

1998-07-01

Experimental phase equilibrium studies at pressures ranging from 1 atm to 10 GPa are sufficient to constrain the origin of igneous rocks formed along oceanic ridges and in hotspots. The major element geochemistry of MORB is dominated by partial crystallization at low pressures in the oceanic crust and uppermost mantle, forcing compliance with liquid compositions in low-pressure cotectic equilibrium with olivine, plagioclase and often augite too; parental magmas to MORB formed by partial melting, mixing, and pooling have not survived these effects. Similarly, picrites and komatiites can transform to basalts by partial crystallization in the crust and lithosphere. However, parental picrites and komatiites that were successful in erupting to the surface typically have compositions that can be matched to experimentally-observed anhydrous primary magmas in equilibrium with harzburgite [L+Ol+Opx] at 3.0 to 4.5 GPa. This pressure is likely to represent an average for pooled magmas that collected at the top of a plume head as it flattened below the lithosphere. There is substantial uniformity in the normative olivine content of primary magmas at all depths in a plume melt column, and this results in pooled komatiitic magmas that are equally uniform in normative olivine. However, the imposition of pressure above 3 GPa produces picrites and komatiites with variations in normative enstatite and Al 2O 3 that reveal plume potential temperature and depths of initial melting. Hotter plumes begin to melt deeper than cooler plumes, yielding picrites and komatiites that are enriched in normative enstatite and depleted in Al 2O 3 because of a deeper column within which orthopyroxene can dissolve during decompression. Pressures of initial melting span the 4 to 10 GPa range, increasing in the following order: Iceland, Hawaii, Gorgona, Belingwe, Barberton. Parental komatiites and picrites from a single plume also exhibit internal variability in normative enstatite and Al 2O 3

Application of dual-anneal diffusion multiples to the effective study of phase diagrams and phase transformations in the Fe–Cr–Ni system

International Nuclear Information System (INIS)

Cao, Siwei; Zhao, Ji-Cheng

2015-01-01

A dual-anneal diffusion multiple (DADM) approach is developed for effective determination of intermediate-temperature phase diagrams that are critical to the establishment of reliable thermodynamic databases. A large amount of phase equilibrium data was obtained from DADMs to construct the Fe–Cr–Ni isothermal sections at 1200, 900, 800 and 700 °C. The DADM approach is also a systematic and effective way to study phase precipitation from wide ranges of compositions, thus generating rich atlases of microstructures induced by various transformations. The results from this study indicate that the body-centered cubic to sigma phase transformation in the Fe–Cr–Ni system took place initially through a massive transformation mechanism

Equilibrium of particle nitrite with gas phase HONO: Tropospheric measurements in the high Arctic during polar sunrise

Science.gov (United States)

Li, Shao-Meng

1994-12-01

Gas phase HONO(g) and nitrite in particles of formation rate from HONO(g) photolysis was greater than from the photolysis of both O3 and CH2O by more than one order of magnitude during the sunlit period and led to moderately high levels of OH, e.g., 3×105 molecules cm-3 OH at noontime on April 5. Particle nitrite measurements showed a gradual increase in concentrations with increasing solar insolation, but the concentrations were generally less than 10 ppt. The pH and the sulfate molar concentrations of the particles and the water vapor mixing ratio indicate that the particles were highly acidic being approximately 70% (W/W) H2SO4 solution. In such highly concentrated H2SO4 solution, most particle nitrite should exist as hydrated nitrosonium ion H2ONO+. Taking this into consideration, the particle nitrite was in an approximate equilibrium with the measured HONO(g). This equilibrium, with HONO(g) rapidly photolyzed, was a good indication that the particles were effective sources of HONO(g) and implied rapid production of particle N(+III) during this period. Two possible pathways leading to the formation of particle N(+III) species are suggested, i.e., reduction of HNO3(aq) by SO2(g) and reduction of NO3-; (aq) by Br- (aq). However, N2O5 reaction with NaBr cannot be ruled out as the alternative HONO(g) formation mechanism which bypasses the equilibrium.

The temporal evolution of magnesium isotope fractionation during hydromagnesite dissolution, precipitation, and at equilibrium

Science.gov (United States)

Oelkers, Eric H.; Berninger, Ulf-Niklas; Pérez-Fernàndez, Andrea; Chmeleff, Jérôme; Mavromatis, Vasileios

2018-04-01

This study provides experimental evidence of the resetting of the magnesium (Mg) isotope signatures of hydromagnesite in the presence of an aqueous fluid during its congruent dissolution, precipitation, and at equilibrium at ambient temperatures over month-long timescales. All experiments were performed in batch reactors in aqueous sodium carbonate buffer solutions having a pH from 7.8 to 9.2. The fluid phase in all experiments attained bulk chemical equilibrium within analytical uncertainty with hydromagnesite within several days, but the experiments were allowed to continue for up to 575 days. During congruent hydromagnesite dissolution, the fluid first became enriched in isotopically light Mg compared to the dissolving hydromagnesite, but this Mg isotope composition became heavier after the fluid attained chemical equilibrium with the mineral. The δ26Mg composition of the fluid was up to ∼0.35‰ heavier than the initial dissolving hydromagnesite at the end of the dissolution experiments. Hydromagnesite precipitation was provoked during one experiment by increasing the reaction temperature from 4 to 50 °C. The δ26Mg composition of the fluid increased as hydromagnesite precipitated and continued to increase after the fluid attained bulk equilibrium with this phase. These observations are consistent with the hypothesis that mineral-fluid equilibrium is dynamic (i.e. dissolution and precipitation occur at equal, non-zero rates at equilibrium). Moreover the results presented in this study confirm (1) that the transfer of material from the solid to the fluid phase may not be conservative during stoichiometric dissolution, and (2) that the isotopic compositions of carbonate minerals can evolve even when the mineral is in bulk chemical equilibrium with its coexisting fluid. This latter observation suggests that the preservation of isotopic signatures of carbonate minerals in the geological record may require a combination of the isolation of fluid-mineral system

Binary and ternary solid-liquid phase equilibrium for the systems formed by succinic acid, urea and diethylene glycol: Determination and modelling

International Nuclear Information System (INIS)

Li, Yanxun; Li, Congcong; Han, Shuo; Zhao, Hongkun

2017-01-01

Highlights: • Solubility of succinic acid in diethylene glycol was determined. • Solubility of succinic acid + urea + diethylene glycol was determined. • Three ternary phase diagrams were constructed for the ternary system. • The ternary phase diagrams were correlated using NRTL model. - Abstract: In this work, the solid-liquid phase equilibrium for binary system of succinic acid + diethylene glycol at the temperatures ranging from (298.15 to 333.15) K and ternary system of (succinic acid + urea + diethylene glycol) at 298.15 K, 313.15 K and 333.15 K was built by using the isothermal saturation method under atmospheric pressure (101.2 kPa), and the solubilities were determined by a high-performance liquid chromatography. The solid-phases formed in the ternary system of ((succinic acid + urea + diethylene glycol)) were confirmed by Schreinemaker’s method of wet residue, which corresponded to urea, succinic acid, and adduct 2:1 urea-succinic acid (mole ratio). Three isothermal phase diagrams for the ternary system were constructed based on the measured mutual solubility. Each isothermal phase diagram included six crystallization fields, three invariant curves, two invariant points and two co-saturated points. The crystalline region of adduct 2:1 urea-succinic acid is larger than those of the other two solids. The solubility of succinic acid in diethylene glycol was correlated with the modified Apelblat equation, λh equation and NRTL model; and the mutual solubility of the ternary ((succinic acid + urea + diethylene glycol)) system was correlated and calculated by the NRTL model. The interaction parameters’ values of succinic acid-urea were acquired. The value of RMSD was 7.11 × 10 −3 for the ternary system. The calculation results had good agreement with the experiment values. Furthermore, the densities of equilibrium liquid phase were acquired. The phase diagrams and the thermodynamic model of the ternary system could provide the basis for design of

Non-equilibrium fluctuation-induced interactions

International Nuclear Information System (INIS)

Dean, David S

2012-01-01

We discuss non-equilibrium aspects of fluctuation-induced interactions. While the equilibrium behavior of such interactions has been extensively studied and is relatively well understood, the study of these interactions out of equilibrium is relatively new. We discuss recent results on the non-equilibrium behavior of systems whose dynamics is of the dissipative stochastic type and identify a number of outstanding problems concerning non-equilibrium fluctuation-induced interactions.

Phase equilibrium in systems with ionic liquids: An example for the downstream process of the Biphasic Acid Scavenging utilizing Ionic Liquids (BASIL) process. Part I: Experimental data

International Nuclear Information System (INIS)

Sahandzhieva, Katya; Maurer, Gerd

2012-01-01

Highlights: ► Phase equilibrium for a downstream process in sustainable chemical technology. ► Biphasic Acid Scavenging Utilizing Ionic Liquids (BASIL) Process. ► SLE, LLE, and SLLE of (NaCl + water + 1-propanol + 1-MIM) and its ternary subsystems. ► Experimental phase equilibrium data at temperatures between 298 K and 333 K. - Abstract: Experimental results are presented for the (liquid + liquid), (solid + liquid) and (solid + liquid + liquid) equilibria occurring in the downstream process of a typical example for the Biphasic Acid Scavenging Utilizing Ionic Liquids (BASIL)-processes. In a BASIL process an organic base is used to catalyze a chemical reaction and, at the same time, to scavenge an acid that is an undesired side product of that reaction. The particular example of a BASIL process treated here is the reaction of 1-butanol and acetylchloride to butylacetate and hydrochloric acid, where the acid is scavenged by the organic base 1-methyl imidazole (1-MIM) resulting in the ionic liquid 1-methyl imidazolium chloride. The reaction results in a two-phase system as butylacetate and the ionic liquid reveal a large liquid–liquid miscibility gap. The organic base has to be recovered. This is commonly achieved by treating the ionic liquid–rich liquid phase with an aqueous solution of sodium hydroxide (i.e., converting the ionic liquid to the organic base) and extracting the organic base by an appropriate organic solvent (e.g., 1-propanol). The work presented here deals in experimental work with the (liquid + liquid), (solid + liquid) and (solid + liquid + liquid) phase equilibria that are encountered in such extraction processes. Experimental results are reported for temperatures between about 298 K and 333 K: for the solubility of NaCl in several solvents (1-propanol, 1-MIM), (water + 1-MIM), (1-propanol + 1-MIM), (water + 1-propanol), and (water + 1-propanol + 1-MIM) and for the (liquid + liquid) equilibrium as well as for the (solid + liquid

High temperature phase equilibria and phase diagrams

CERN Document Server

Kuo, Chu-Kun; Yan, Dong-Sheng

2013-01-01

High temperature phase equilibria studies play an increasingly important role in materials science and engineering. It is especially significant in the research into the properties of the material and the ways in which they can be improved. This is achieved by observing equilibrium and by examining the phase relationships at high temperature. The study of high temperature phase diagrams of nonmetallic systems began in the early 1900s when silica and mineral systems containing silica were focussed upon. Since then technical ceramics emerged and more emphasis has been placed on high temperature

Phase equilibrium of North Sea oils with polar chemicals: Experiments and CPA modeling

DEFF Research Database (Denmark)

Frost, Michael Grynnerup; Kontogeorgis, Georgios M.; von Solms, Nicolas

2016-01-01

This work consists of a combined experimental and modeling study for oil - MEG - water systems, of relevance to petroleum applications. We present new experimental liquid-liquid equilibrium data for the mutual solubility of two North Sea oils + MEG and North Sea oils + MEG + water systems...

Phase equilibria and phase structures of polymer blends

International Nuclear Information System (INIS)

Chalykh, Anatolii E; Gerasimov, Vladimir K

2004-01-01

Experimental, methodical and theoretical studies dealing with phase equilibria and phase structures of polymer blends are generalised. The general and specific features of the change in solubility of polymers with changes in the molecular mass and copolymer composition and upon the formation of three-dimensional cross-linked networks are described. The results of the effect of the prehistory on the phase structure and the non-equilibrium state of polymer blends are considered in detail.

Numerical simulation of MHD equilibrium configuration for the HL-2A modification

International Nuclear Information System (INIS)

Chen Qian; Wang Aike; Li Fangzhu; Zhang Jinghua

2008-01-01

Numerical simulation is employed for the HL-2A modification, which includes the optimum design of zero-field in the start-up phase, the limiter equilibrium configuration, the single/double null divertor equilibrium configuration, and the equilibrium configuration evolution from gas breakdown to current plateau. Results show that the new program can satisfy the design requirement. (authors)

Equilibrium state of colliding electron beams

Directory of Open Access Journals (Sweden)

R. L. Warnock

2003-10-01

Full Text Available We study a nonlinear integral equation that is a necessary condition on the equilibrium phase-space distribution function of stored, colliding electron beams. It is analogous to the Haïssinski equation, being derived from Vlasov-Fokker-Planck theory, but is quite different in form. The equation is analyzed for the case of the Chao-Ruth model of the beam-beam interaction in 1 degree of freedom, a so-called strong-strong model with nonlinear beam-beam force. We prove the existence of a unique solution, for sufficiently small beam current, by an application of the implicit function theorem. We have not yet proved that this solution is positive, as would be required to establish existence of an equilibrium. There is, however, numerical evidence of a positive solution. We expect that our analysis can be extended to more realistic models.

Molecular equilibrium with condensation

International Nuclear Information System (INIS)

Sharp, C.M.; Huebner, W.F.

1990-01-01

Minimization of the Gibbs energy of formation for species of chemical elements and compounds in their gas and condensed phases determines their relative abundances in a mixture in chemical equilibrium. The procedure is more general and more powerful than previous abundance determinations in multiphase astrophysical mixtures. Some results for astrophysical equations of state are presented, and the effects of condensation on opacity are briefly indicated. 18 refs

In-situ studies on phase transformations under electron irradiation in ...

Indian Academy of Sciences (India)

M. Senthilkumar (Newgen Imaging) 1461 1996 Oct 15 13:05:22

under 1 MeV electron irradiation at 300 K has been recorded in HVEM experiments. The similarity of the diffuse intensity distribution in these two cases brings out the importance of the lattice collapse mechanism in both the cases. 2. Crystallography of the ordered phases in Ni–Mo system. The equilibrium phase diagram of ...

Phase Equilibrium in the System Ln-Mn-O II. Ln=Nd at 1100 C

International Nuclear Information System (INIS)

Kitayama, Kenzo; Kanzaki, Tadao

2001-01-01

Phase equilibrium is established in a Nd-Mn-O system at 1100 C by changing the oxygen partial pressure from 0 to 12.00 in -log(Po(sub 2)/atm); a phase diagram at 1100 C is presented for a Nd(sub 2)O(sub 3)-MnO-MnO(sub 2) system. Under the experimental conditions, Nd(sub 2)O(sub 3), MnO, Mn(sub 3)O(sub 4), and NdMnO(sub 3) phases are present at 1100 C, but Nd(sub 2)MnO(sub 4), Mn(sub 2)O(sub 3), and MnO(sub 2) are not stable in the system. Wide ranges of nonstoichiometry were found in the NdMnO(sub 3) phase, which coexisted with Nd(sub 2)O(sub 3). X ranges from -0.006 at log Po(sub 2)=-10.85 to 0.104 at log Po(sub 2)=0 in the form of NdMnO(sub 3+X). The nonstoichiometry is represented by the equation No/N(sub NdMnO(sub 3))=4.34x10(sup -5)(log Po(sub 2))(sup 3)+1.99x10(sup -3)(log Po(sub 2))(sup 2)+2.65x10(sup -2)(log Po(sub 2))+0.104; the activities of the components in the solid solution are also calculated with this equation. NdMnO(sub 3) has a composition range to the Nd(sub 2)O(sub 3)-rich or Nd(sub 2)O(sub 3)-poor side of LaMnO(sub 3). Lattice constants of NdMnO(sub 3) made in different oxygen partial pressures were determined

Equilibrium and generators

International Nuclear Information System (INIS)

Balter, H.S.

1994-01-01

This work studies the behaviour of radionuclides when it produce a desintegration activity,decay and the isotopes stable creation. It gives definitions about the equilibrium between activity of parent and activity of the daughter, radioactive decay,isotope stable and transient equilibrium and maxim activity time. Some considerations had been given to generators that permit a disgregation of two radioisotopes in equilibrium and its good performance. Tabs

Hanging an Airplane: A Case Study in Static Equilibrium

Science.gov (United States)

Katz, Debora M.

2009-01-01

Our classrooms are filled with engineering majors who take a semester-long course in static equilibrium. Many students find this class too challenging and drop their engineering major. In our introductory physics class, we often breeze through static equilibrium; to physicists equilibrium is just a special case of Newton's second law. While it is…

Phase equilibrium of binary system carbon dioxide - methanol at high pressure using artificial neural network

International Nuclear Information System (INIS)

Nasri, F.; Hatami, T.

2012-01-01

Interest in supercritical fluids extraction (SFE ) is increasing throughout many scientific and industrial fields. The common solvent for use in SFE is carbon dioxide. However, pure carbon dioxide frequently fails to efficiently extract the essential oil from a sample matrix, and modifier fluids such as methanol should be used to enhance extraction yield. A more efficient use of SFE requires quantitative prediction of phase equilibrium of this binary system, carbon dioxide - methanol. The purpose of the current research is modeling carbon dioxide - methanol system using artificial neural network (ANN). Results of ANN modeling has been compared with experimental data as well as thermodynamic equations of state. The comparison shows that the ANN modeling has a higher accuracy than thermodynamic models. (author)

Preliminary study on characteristics of equilibrium thorium fuel cycle of BWR

International Nuclear Information System (INIS)

Waris, A.; Kurniadi, R.; Su'ud, Z.; Permana, S.

2007-01-01

One of the main objectives behind the transuranium recycling ideas is not merely to utilize natural resource that is uranium much more efficiently, but to reduce the environmental impact of the radio-toxicity of the nuclear spent fuel. Beside uranium resource, there is thorium which has three times abundance compared to that of uranium which can be utilized as nuclear fuel. On top of that thorium is believed to have less radio-toxicity of spent fuel since its produce smaller amount of higher actinides compared to that of uranium. However, the studies on the thorium utilization in nuclear reactor in particular in light water reactors (LWR) are not performed intensively yet. Therefore, the aim of the present study is to evaluate the characteristics of thorium fuel cycle in LWR, especially boiling water reactor (BWR). To conduct the comprehensive investigations we have employed the equilibrium burnup model (1-3). The equilibrium burnup model is an alternative powerful method since its can handle all possible generated nuclides in any nuclear system. Moreover, this method is a simple time independent method. Hence the equilibrium burnup method could be very useful for evaluating and forecasting the characteristics of any nuclear fuel cycle, even the strange one, e.g. all nuclides are confined in the reactor1). We have employed 1368 nuclides in the equilibrium burnup calculation where 129 of them are heavy metals (HMs). This burnup code then is coupled with SRAC cell calculation code by using PIJ module to compose an equilibrium-cell burnup code. For cell calculation, 26 HMs, 66 fission products (FPs) and one pseudo FP have been utilized. The JENDL 3.2 library has been used in this study. References: 1. A. Waris and H. Sekimoto, 'Characteristics of several equilibrium fuel cycles of PWR', J. Nucl. Sci. Technol., 38, p.517-526, 2001 2. A. Waris, H. Sekimoto, and G. Kastchiev, Influence of Moderator-to-Fuel Volume Ratio on Pu and MA Recycling in Equilibrium Fuel Cycles of

Capillary Condensation of Binary and Ternary Mixtures of n-Pentane-Isopentane-CO2 in Nanopores: An Experimental Study on the Effects of Composition and Equilibrium.

Science.gov (United States)

Barsotti, Elizabeth; Saraji, Soheil; Tan, Sugata P; Piri, Mohammad

2018-02-06

Confinement in nanopores can significantly impact the chemical and physical behavior of fluids. While some quantitative understanding is available for how pure fluids behave in nanopores, there is little such insight for mixtures. This study aims to shed light on how nanoporosity impacts the phase behavior and composition of confined mixtures through comparison of the effects of static and dynamic equilibrium on experimentally measured isotherms and chromatographic analysis of the experimental fluids. To this end, a novel gravimetric apparatus is introduced and validated. Unlike apparatuses that have been previously used to study the confinement-induced phase behavior of fluids, this apparatus employs a gravimetric technique capable of discerning phase transitions in a wide variety of nanoporous media under both static and dynamic conditions. The apparatus was successfully validated against data in the literature for pure carbon dioxide and n-pentane. Then, isotherms were generated for binary mixtures of carbon dioxide and n-pentane using static and flow-through methods. Finally, two ternary mixtures of carbon dioxide, n-pentane, and isopentane were measured using the static method. While the equilibrium time was found important for determination of confined phase transitions, flow rate in the dynamic method was not found to affect the confined phase behavior. For all measurements, the results indicate qualitative transferability of the bulk phase behavior to the confined fluid.

Equilibrium Propagation: Bridging the Gap between Energy-Based Models and Backpropagation

Directory of Open Access Journals (Sweden)

Benjamin Scellier

2017-05-01

Full Text Available We introduce Equilibrium Propagation, a learning framework for energy-based models. It involves only one kind of neural computation, performed in both the first phase (when the prediction is made and the second phase of training (after the target or prediction error is revealed. Although this algorithm computes the gradient of an objective function just like Backpropagation, it does not need a special computation or circuit for the second phase, where errors are implicitly propagated. Equilibrium Propagation shares similarities with Contrastive Hebbian Learning and Contrastive Divergence while solving the theoretical issues of both algorithms: our algorithm computes the gradient of a well-defined objective function. Because the objective function is defined in terms of local perturbations, the second phase of Equilibrium Propagation corresponds to only nudging the prediction (fixed point or stationary distribution toward a configuration that reduces prediction error. In the case of a recurrent multi-layer supervised network, the output units are slightly nudged toward their target in the second phase, and the perturbation introduced at the output layer propagates backward in the hidden layers. We show that the signal “back-propagated” during this second phase corresponds to the propagation of error derivatives and encodes the gradient of the objective function, when the synaptic update corresponds to a standard form of spike-timing dependent plasticity. This work makes it more plausible that a mechanism similar to Backpropagation could be implemented by brains, since leaky integrator neural computation performs both inference and error back-propagation in our model. The only local difference between the two phases is whether synaptic changes are allowed or not. We also show experimentally that multi-layer recurrently connected networks with 1, 2, and 3 hidden layers can be trained by Equilibrium Propagation on the permutation-invariant MNIST

Phase equilibrium measurements and the tuning behavior of new sII clathrate hydrates

Energy Technology Data Exchange (ETDEWEB)

Shin, Woongchul; Park, Seongmin; Ro, Hyeyoon; Koh, Dong-Yeun; Seol, Jiwoong [Department of Chemical and Biomolecular Engineering (BK21 Program), KAIST, Daejeon 305-701 (Korea, Republic of); Lee, Huen, E-mail: h_lee@kaist.ac.kr [Department of Chemical and Biomolecular Engineering (BK21 Program), KAIST, Daejeon 305-701 (Korea, Republic of); Graduate School of EEWS, KAIST, Daejeon 305-701 (Korea, Republic of)

2012-01-15

Graphical abstract: Pyrrolidine and piperidine act as sII clathrate hydrate formers under methane gas. Highlights: > New sII clathrate hydrate formers were proposed: pyrrolidine and piperidine. > Formation of gas hydrate with methane as help gas was confirmed. > NMR, Raman, and XRD patterns were analyzed to identify the hydrate structures. > We measured (L + H + V) phase equilibrium with proposed hydrate formers. > Tuning phenomena increase gas storage in (pyrrolidine + CH{sub 4}) clathrate hydrates. - Abstract: We suggest two types of new amine-type sII formers: pyrrolidine and piperidine. These guest compounds fail to form clathrate hydrate structures with host water, but instead have to combine with light gaseous guest molecules (methane) for enclathration. First, two binary clathrate hydrates of (pyrrolidine + methane) and (piperidine + methane) were synthesized at various amine concentrations. {sup 13}C NMR and Raman analysis were done to identify the clathrate hydrate structure and guest distribution over sII-S and sII-L cages. XRD was also used to find the exact structure and corresponding cell parameters. At a dilute pyrrolidine concentration of less than 5.56 mol%, the tuning phenomenon is observed such that methane molecules surprisingly occupy sII-L cages. At the critical guest concentration of about 0.1 mol%, the cage occupancy ratio reaches the maximum of approximately 0.5. At very dilute guest concentration below 0.1 mol%, the methane molecules fail to occupy large cages on account of their rarefied distribution in the network. Direct-release experiments were performed to determine the actual guest compositions in the clathrate hydrate phases. Finally, we measured the clathrate hydrate phase equilibria of (pyrrolidine + methane) and (piperidine + methane).

Phase equilibrium measurements and the tuning behavior of new sII clathrate hydrates

International Nuclear Information System (INIS)

Shin, Woongchul; Park, Seongmin; Ro, Hyeyoon; Koh, Dong-Yeun; Seol, Jiwoong; Lee, Huen

2012-01-01

Graphical abstract: Pyrrolidine and piperidine act as sII clathrate hydrate formers under methane gas. Highlights: → New sII clathrate hydrate formers were proposed: pyrrolidine and piperidine. → Formation of gas hydrate with methane as help gas was confirmed. → NMR, Raman, and XRD patterns were analyzed to identify the hydrate structures. → We measured (L + H + V) phase equilibrium with proposed hydrate formers. → Tuning phenomena increase gas storage in (pyrrolidine + CH 4 ) clathrate hydrates. - Abstract: We suggest two types of new amine-type sII formers: pyrrolidine and piperidine. These guest compounds fail to form clathrate hydrate structures with host water, but instead have to combine with light gaseous guest molecules (methane) for enclathration. First, two binary clathrate hydrates of (pyrrolidine + methane) and (piperidine + methane) were synthesized at various amine concentrations. 13 C NMR and Raman analysis were done to identify the clathrate hydrate structure and guest distribution over sII-S and sII-L cages. XRD was also used to find the exact structure and corresponding cell parameters. At a dilute pyrrolidine concentration of less than 5.56 mol%, the tuning phenomenon is observed such that methane molecules surprisingly occupy sII-L cages. At the critical guest concentration of about 0.1 mol%, the cage occupancy ratio reaches the maximum of approximately 0.5. At very dilute guest concentration below 0.1 mol%, the methane molecules fail to occupy large cages on account of their rarefied distribution in the network. Direct-release experiments were performed to determine the actual guest compositions in the clathrate hydrate phases. Finally, we measured the clathrate hydrate phase equilibria of (pyrrolidine + methane) and (piperidine + methane).

Estimated D2--DT--T2 phase diagram in the three-phase region

International Nuclear Information System (INIS)

Souers, P.C.; Hickman, R.G.; Tsugawa, R.T.

1976-01-01

A composite of experimental eH 2 -D 2 phase-diagram data at the three-phase line is assembled from the literature. The phase diagram is a smooth cigar shape without a eutectic point, indicating complete miscibility of liquid and solid phases. Additional data is used to estimate the D 2 -T 2 , D 2 DT, and DT-T 2 binary phase diagrams. These are assembled into the ternary D 2 -DT-T 2 phase diagram. A surface representing the chemical equilibrium of the three species is added to the phase diagram. At chemical equilibrium, it is estimated that 50-50 liquid D-T at 19.7 0 K is in equilibrium with 42 mole percent T vapor and 54 percent T solid. Infrared spectroscopy is suggested as a means of component analysis of liquid and solid mixtures

Capability Assessment of the Equilibrium Field System in KTX

International Nuclear Information System (INIS)

Luo Bing; You Wei; Tan Mingsheng; Bai Wei; Mao Wenzhe; Li Hong; Liu Adi; Lan Tao; Xie Jinlin; Liu Wandong; Luo Zhengping; Xiao Bingjia; Guo Yong

2016-01-01

Radial equilibrium of the KTX plasma column is maintained by the vertical field which is produced by the equilibrium field coils. The equilibrium is also affected by the eddy current, which is generated by the coupling of copper shell, plasma and poloidal field coils. An equivalent circuit model is developed to analyze the dynamic performance of equilibrium field coils, without auxiliary power input to equilibrium field coils and passive conductors. Considering the coupling of poloidal field coils, copper shell and plasma, the evolution of spatial distribution of the eddy current density on the copper shell is estimated by finite element to analyze the effect of shell to balance. The simulation results show that the copper shell and equilibrium field coils can provide enough vertical field to balance 1 MA plasma current in phase 1 of a KTX discharge. Auxiliary power supply on the EQ coils is necessary to control the horizontal displacement of KTX due to the finite resistance effect of the shell. (paper)

Isospin equilibrium and non-equilibrium in heavy-ion collisions at intermediate energies

International Nuclear Information System (INIS)

Chen Liewen; Ge Lingxiao; Zhang Xiaodong; Zhang Fengshou

1997-01-01

The equilibrium and non-equilibrium of the isospin degree of freedom are studied in terms of an isospin-dependent QMD model, which includes isospin-dependent symmetry energy, Coulomb energy, N-N cross sections and Pauli blocking. It is shown that there exists a transition from the isospin equilibrium to non-equilibrium as the incident energy from below to above a threshold energy in central, asymmetric heavy-ion collisions. Meanwhile, it is found that the phenomenon results from the co-existence and competition of different reaction mechanisms, namely, the isospin degree of freedom reaches an equilibrium if the incomplete fusion (ICF) component is dominant and does not reach equilibrium if the fragmentation component is dominant. Moreover, it is also found that the isospin-dependent N-N cross sections and symmetry energy are crucial for the equilibrium of the isospin degree of freedom in heavy-ion collisions around the Fermi energy. (author)

Development of solid-gas equilibrium propulsion system for small spacecraft

Science.gov (United States)

Chujo, Toshihiro; Mori, Osamu; Kubo, Yuki

2017-11-01

A phase equilibrium propulsion system is a kind of cold-gas jet in which the phase equilibrium state of the fuel is maintained in a tank and its vapor is ejected when a valve is opened. One such example is a gas-liquid equilibrium propulsion system that uses liquefied gas as fuel. This system was mounted on the IKAROS solar sail and has been demonstrated in orbit. The system has a higher storage efficiency and a lighter configuration than a high-pressure cold-gas jet because the vapor pressure is lower, and is suitable for small spacecraft. However, the system requires a gas-liquid separation device in order to avoid leakage of the liquid, which makes the system complex. As another example of a phase equilibrium propulsion system, we introduce a solid-gas equilibrium propulsion system, which uses a sublimable substance as fuel and ejects its vapor. This system has an even lower vapor pressure and does not require such a separation device, instead requiring only a filter to keep the solid inside the tank. Moreover, the system is much simpler and lighter, making it more suitable for small spacecraft, especially CubeSat-class spacecraft, and the low thrust of the system allows spacecraft motion to be controlled precisely. In addition, the thrust level can be controlled by controlling the temperature of the fuel, which changes the vapor pressure. The present paper introduces the concept of the proposed system, and describes ejection experiments and its evaluation. The basic function of the proposed system is demonstrated in order to verify its usefulness.

Phase behaviour of sterols and vitamins in supercritical CO2

Directory of Open Access Journals (Sweden)

Gerszt R.

2000-01-01

Full Text Available Extraction with supercritical solvents has been used in different areas, such as petroleum desasphaltation, descaffeination of coffee and tea and in the separation of other types of natural products. The supercritical solvent most frequently utilized in the extraction of natural products is carbon dioxide (CO2 due to its several advantages over other solvents such as low cost, atoxicity and volatility. The design, evaluation and optimization of a supercritical extraction that is based on phase equilibrium require phase equilibrium data. This type of data is very scarce for natural compounds like sterols and vitamins. These natural compounds are produced synthetically, but nowadays interest in their extraction from natural sources is increasing. Therefore, the objective of this work is to study the thermodynamic modelling equilibrium of systems containing vitamins A, D, E and K, using the predictive LCVM model. The sensitivity of critical properties in the calculation of the phase behavior was also studied. This study proved that the choice of a group contribution method to calculate thermodynamic properties is very important for obtaining good results in the phase equilibrium calculations.

Dynamical behaviors of inter-out-of-equilibrium state intervals in Korean futures exchange markets

Science.gov (United States)

Lim, Gyuchang; Kim, SooYong; Kim, Kyungsik; Lee, Dong-In; Scalas, Enrico

2008-05-01

A recently discovered feature of financial markets, the two-phase phenomenon, is utilized to categorize a financial time series into two phases, namely equilibrium and out-of-equilibrium states. For out-of-equilibrium states, we analyze the time intervals at which the state is revisited. The power-law distribution of inter-out-of-equilibrium state intervals is shown and we present an analogy with discrete-time heat bath dynamics, similar to random Ising systems. In the mean-field approximation, this model reduces to a one-dimensional multiplicative process. By varying global and local model parameters, the relevance between volatilities in financial markets and the interaction strengths between agents in the Ising model are investigated and discussed.

Application of the thermodynamic extremal principle to phase-field modeling of non-equilibrium solidification in multi-component alloys

International Nuclear Information System (INIS)

Zhang, Xiao; Wang, Haifeng; Kuang, Wangwang; Zhang, Jianbao

2017-01-01

Modeling of non-equilibrium solidification in multi-component alloys is of singular importance in microstructure control, which however owing to the complex systems with complex additional constraints is still an open problem. In this work, the thermodynamic extremal principle was applied to solve the complex additional constraints self-consistently in thermodynamics. Consequently, short-range solute redistribution and long-range solute diffusion that share the same mobility are integrated naturally into the solute diffusion equations, thus avoiding the introduction of additional kinetic coefficients (e.g. interface permeability) to describe solute redistribution. Application to the non-equilibrium solidification of Al-Si-Cu alloys shows that anomalous solute trapping and anomalous solute profiles within the diffuse interface could occur, thus highlighting the important effect of the interaction among the component elements on the interface kinetics. The current phase-field model might be preferred for simulations not only because of its simplest form of evolution equations but also its feasibility to increase the simulation efficiency by the “thin interface limit” analysis.

Order-disorder criticality, wetting, and morphological phase transitions in the irreversible growth of far-from-equilibrium magnetic films

International Nuclear Information System (INIS)

Candia, J.Julian; Albano, E.V.Ezequiel V.

2003-01-01

An exhaustive numerical investigation of the growth of magnetic films in confined (d+1)-dimensional stripped geometries (d=1,2) is carried out by means of extensive Monte Carlo simulations. Films in contact with a thermal bath at temperature T, are grown by adding spins having two possible orientations and considering ferromagnetic (nearest-neighbor) interactions. At low temperatures, thin films of thickness L are constituted by a sequence of well-ordered domains of average length l D >>L. These domains have opposite magnetization. So, the films exhibit 'spontaneous magnetization reversal' during the growth process. Such reversal occurs within a short characteristic length l R , such that l D >>l R ∼L. Furthermore, it is found that for d=1 the system is non-critical, while a continuous order-disorder phase transition at finite temperature takes place in the d=2 case. Using standard finite-size scaling procedures, the critical temperature and some relevant critical exponents are determined. Finally, the growth of magnetic films in (2+1) dimensions with competing short-range magnetic fields acting along the confinement walls is studied. Due to the antisymmetric condition considered, an interface between domains with spins having opposite orientation develops along the growing direction. Such an interface undergoes a localization-delocalization transition that is the precursor of a wetting transition in the thermodynamic limit. Furthermore, the growing interface also undergoes morphological transitions in the growth mode. A comparison between the well-studied equilibrium Ising model and the studied irreversible magnetic growth model is performed throughout. Although valuable analogies are encountered, it is found that the non-equilibrium nature of the latter introduces new and rich physical features of interest

Instability of quantum equilibrium in Bohm's dynamics.

Science.gov (United States)

Colin, Samuel; Valentini, Antony

2014-11-08

We consider Bohm's second-order dynamics for arbitrary initial conditions in phase space. In principle, Bohm's dynamics allows for 'extended' non-equilibrium, with initial momenta not equal to the gradient of phase of the wave function (as well as initial positions whose distribution departs from the Born rule). We show that extended non-equilibrium does not relax in general and is in fact unstable. This is in sharp contrast with de Broglie's first-order dynamics, for which non-standard momenta are not allowed and which shows an efficient relaxation to the Born rule for positions. On this basis, we argue that, while de Broglie's dynamics is a tenable physical theory, Bohm's dynamics is not. In a world governed by Bohm's dynamics, there would be no reason to expect to see an effective quantum theory today (even approximately), in contradiction with observation.

Equilibrium passive sampling as a tool to study polycyclic aromatic hydrocarbons in Baltic Sea sediment pore-water systems

DEFF Research Database (Denmark)

Lang, Susann-Cathrin; Hursthouse, Andrew; Mayer, Philipp

2015-01-01

Solid Phase Microextraction (SPME) was applied to provide the first large scale dataset of freely dissolved concentrations for 9 polycyclic aromatic hydrocarbons (PAHs) in Baltic Sea sediment cores. Polydimethylsiloxane (PDMS) coated glass fibers were used for ex-situ equilibrium sampling followed...

Plutonium disposition study phase 1b final report

International Nuclear Information System (INIS)

1993-01-01

This report provides the results of the Westinghouse activities performed as part of the Plutonium Disposition Study Phase 1b. These activities, which took place from May 16, 1993 to September 15, 1993, build upon the work completed in Phase 1a, which concluded on May 15, 1993. In Phase 1a, three Plutonium Disposal Reactor (PDR) options were developed for the disposal of excess weapons grade plutonium from returned and dismantled nuclear weapons. This report documents the results of several tasks that were performed to further knowledge in specific areas leading up to Phase 2 of the PDR Study. The Westinghouse activities for Phase 1b are summarized as follows: (1) resolved technical issues concerning reactor physics including equilibrium cycle calculations, use of gadolinium, moderator temperature coefficient, and others as documented in Section 2.0; (2) analyzed large Westinghouse commercial plants for plutonium disposal; (3) reactor safety issues including the steam line break were resolved, and are included in Section 2.0; (4) several tasks related to the PDR Fuel Cycle were examined; (5) cost and deployment options were examined to determine optimal configuration for both plutonium disposal and tritium production; (6) response to questions from DOE and National Academy of Scientists (NAS) reviewers concerning the PDR Phase 1a report are included in Appendix A

Equilibrium and stability studies for an iron-core tokamak with a poloidal divertor

International Nuclear Information System (INIS)

Solano, E.R.; Neilson, G.H.; Lao, L.L.

1989-01-01

A study of plasma equilibrium and stability in a tokamak with an unsaturated iron core is presented. A spool model is developed for the iron. Both, a simplified force balance code and a Grad-Shafranov solver are used to study the plasma equilibrium. It is observed that the iron can strongly modify the conditions for equilibrium and stability, and in some cases an infinite cylinder model for the iron core is not adequate. New criteria for plasma position stability in the presence of an iron core are introduced. 17 refs., 4 figs., 3 tabs

Micro-Raman spectroscopy studies of the phase separation mechanisms of transition-metal phosphate glasses

International Nuclear Information System (INIS)

Mazali, Italo Odone; Alves, Oswaldo Luiz; Gimenez, Iara de Fatima

2009-01-01

Glass-ceramics are prepared by controlled separation of crystal phases in glasses, leading to uniform and dense grain structures. On the other hand, chemical leaching of soluble crystal phases yields porous glass-ceramics with important applications. Here, glass/ceramic interfaces of niobo-, vanado- and titano-phosphate glasses were studied by micro-Raman spectroscopy, whose spatial resolution revealed the multiphase structures. Phase-separation mechanisms were also determined by this technique, revealing that interface composition remained unchanged as the crystallization front advanced for niobo- and vanadophosphate glasses (interface-controlled crystallization). For titanophosphate glasses, phase composition changed continuously with time up to the equilibrium composition, indicating a spinodal-type phase separation. (author)

Phase Equilibrium Modeling for Shale Production Simulation

DEFF Research Database (Denmark)

Sandoval Lemus, Diego Rolando

is obtained for hydrocarbon mixtures. Such behavior is mainly caused by compositional changes in the bulk phase due to selective adsorption of the heavier components onto the rock, while the change in bubble point pressure is mainly due to capillary pressure. This study has developed several robust......Production of oil and gas from shale reservoirs has gained more attention in the past few decades due to its increasing economic feasibility and the size of potential sources around the world. Shale reservoirs are characterized by a more tight nature in comparison with conventional reservoirs......, having pore size distributions ranging in the nanometer scale. Such a confined nature introduces new challenges in the fluid phase behavior. High capillary forces can be experienced between the liquid and vapor, and selective adsorption of components onto the rock becomes relevant. The impact...

Equilibrium, kinetic and thermodynamic studies of uranium biosorption by calcium alginate beads

International Nuclear Information System (INIS)

Bai, Jing; Fan, Fangli; Wu, Xiaolei; Tian, Wei; Zhao, Liang; Yin, Xiaojie; Fan, Fuyou; Li, Zhan; Tian, Longlong; Wang, Yang; Qin, Zhi; Guo, Junsheng

2013-01-01

Calcium alginate beads are potential biosorbent for radionuclides removal as they contain carboxyl groups. However, until now limited information is available concerning the uptake behavior of uranium by this polymer gel, especially when sorption equilibrium, kinetics and thermodynamics are concerned. In present work, batch experiments were carried out to study the equilibrium, kinetics and thermodynamics of uranium sorption by calcium alginate beads. The effects of initial solution pH, sorbent amount, initial uranium concentration and temperature on uranium sorption were also investigated. The determined optimal conditions were: initial solution pH of 3.0, added sorbent amount of 40 mg, and uranium sorption capacity increased with increasing initial uranium concentration and temperature. Equilibrium data obtained under different temperatures were fitted better with Langmuir model than Freundlich model, uranium sorption was dominated by a monolayer way. The kinetic data can be well depicted by the pseudo-second-order kinetic model. The activation energy derived from Arrhenius equation was 30.0 kJ/mol and the sorption process had a chemical nature. Thermodynamic constants such as ΔH 0 , ΔS 0 and ΔG 0 were also evaluated, results of thermodynamic study showed that the sorption process was endothermic and spontaneous. -- Highlights: • Equilibrium, kinetics and thermodynamics of uranium sorption by CaAlg were studied. • Equilibrium studies show that Langmuir isotherm better fit with experimental data. • Pseudo-second-order kinetics model is found to be well depicting the kinetic data. • Thermodynamic study shows that the sorption process is endothermic and spontaneous

The Lewis Chemical Equilibrium Program with parametric study capability

Science.gov (United States)

Sevigny, R.

1981-01-01

The program was developed to determine chemical equilibrium in complex systems. Using a free energy minimization technique, the program permits calculations such as: chemical equilibrium for assigned thermodynamic states; theoretical rocket performance for both equilibrium and frozen compositions during expansion; incident and reflected shock properties; and Chapman-Jouget detonation properties. It is shown that the same program can handle solid coal in an entrained flow coal gasification problem.

The phase equilibrium diagrams as a tool for the design and use of refractories; Los diagramas de equilibrio de fases como una herramienta para el diseno y comprension del comportamiento en servicio de los materiales refractarios

Energy Technology Data Exchange (ETDEWEB)

Aza, A. H. de; Pena, P.; Caballero, A.; Aza, S. de

2011-07-01

Refractories are complex materials used at high temperature, in severely corrosive atmospheres and in contact with aggressive liquids. The high temperatures imply that such systems tend to equilibrium and this is frequently attained during service; at least local equilibrium is achieved. This allows the basic principles of phase diagrams to be used in this technology. Traditionally, refractories have been designed to be close to equilibrium so that in-service changes were restricted. Currently, additions of raw materials are often made that will react in use, in a controlled manner, to give favorable effects under the service conditions. Equilibrium diagrams are valid not only for determining the thermodynamic tendency but also for predicting the final equilibrium state and to know the way through which the material moves into the final state. In this context equilibrium diagrams become a powerful tool for a better understanding of the behavior of refractories during service. After a general consideration on the importance of phase equilibrium diagrams in this field, criteria for using equilibrium diagrams, as a tool for improving traditional refractories and/or designing advanced or new refractories, will be given. Pertinent examples in different systems will be discussed. This paper compiles and reviews the last plenary lecture given by Professor Salvador De Aza on the subject. (Author) 58 refs.

Theoretical study of titanium phases; Etude theorique des phases du titane

Energy Technology Data Exchange (ETDEWEB)

Trinite, V

2006-10-15

The aim of this work is to obtain a good understanding of the phase diagram of titanium within density functional theory. This diagram is composed of the alpha phase, the high pressure omega phase and the high temperature beta phase. This requires the differences in total energy to be predicted with a great precision, because these differences are around 50 meV. I find the omega phase to be the most stable one by ab initio calculation at zero temperature and pressure, in contradiction to the experimental results. I find this inversion of the stability also appears in titanium dioxide and zirconium. I have analyzed all the approximations brought into play in the ab initio approach. I have estimated the zero point energy and studied the impact of including the semi-core states as well as the effect of the exchange-correlation functionals. The conclusion is that the usual approximations for the exchange-correlation generate the biggest part of the error. A possible correction is to take into account the electronic self-interaction. I have apply this correction to the semi-core states and find a systematic improvement of the cell parameters, but no improvement on the phase stability. So I can conclude that a better description of the exchange interaction on the localized 3d states is needed. Although the standard functionals of exchange-correlation are not accurate enough to predict the phase diagrams of titanium, they perform well in describing physical properties less demanding in terms of precision, like elastic constants. However, I find important that the predicted equilibrium volume must be precise, as these properties are found strongly dependent on the volume. (author)

The Establishment, Plotting and Statistic– Mathematical Interpretation of the Liquidus Surface from the Phase Equilibrium Diagram of the Ternary System Al-Cu-Si

Directory of Open Access Journals (Sweden)

Florentina A. Cziple

2006-10-01

Full Text Available The paper forwards the conclusions of a survey performed on a mathematical model of the phase equilibrium from the ternary system Al-Cu-Si. The author presents the calculus of the statistic equation of the liquidus surface model from this diagram, the plotting and statistical-mathematical interpretation of the results obtained.

High-pressure vapor-liquid equilibrium data for CO2-orange peel oil

Directory of Open Access Journals (Sweden)

G.R. Stuart

2000-06-01

Full Text Available Recently, there has been a growing interest in fractionating orange peel oil by the use of supercritical carbon dioxide (SCCO2. However, progress in this area has been hindered by the lack of more comprehensive work concerning the phase equilibrium behavior of the SCCO2-orange peel oil system. In this context, the aim of this work is to provide new phase equilibrium data for this system over a wide range of temperatures and pressures, permitting the construction of coexistence PT-xy curves as well as the P-T diagram. The experiments were performed in a high-pressure variable-volume view cell in the temperature range of 50-70ºC from 70 to 135 atm and in the CO2 mass fraction composition range of 0.35-0.98. Based on the experimental phase equilibrium results, appropriate operating conditions can be set for high-pressure fractionation purposes.

FastChem: An ultra-fast equilibrium chemistry

Science.gov (United States)

Kitzmann, Daniel; Stock, Joachim

2018-04-01

FastChem is an equilibrium chemistry code that calculates the chemical composition of the gas phase for given temperatures and pressures. Written in C++, it is based on a semi-analytic approach, and is optimized for extremely fast and accurate calculations.

Equilibrium Droplets on Deformable Substrates: Equilibrium Conditions.

Science.gov (United States)

Koursari, Nektaria; Ahmed, Gulraiz; Starov, Victor M

2018-05-15

Equilibrium conditions of droplets on deformable substrates are investigated, and it is proven using Jacobi's sufficient condition that the obtained solutions really provide equilibrium profiles of both the droplet and the deformed support. At the equilibrium, the excess free energy of the system should have a minimum value, which means that both necessary and sufficient conditions of the minimum should be fulfilled. Only in this case, the obtained profiles provide the minimum of the excess free energy. The necessary condition of the equilibrium means that the first variation of the excess free energy should vanish, and the second variation should be positive. Unfortunately, the mentioned two conditions are not the proof that the obtained profiles correspond to the minimum of the excess free energy and they could not be. It is necessary to check whether the sufficient condition of the equilibrium (Jacobi's condition) is satisfied. To the best of our knowledge Jacobi's condition has never been verified for any already published equilibrium profiles of both the droplet and the deformable substrate. A simple model of the equilibrium droplet on the deformable substrate is considered, and it is shown that the deduced profiles of the equilibrium droplet and deformable substrate satisfy the Jacobi's condition, that is, really provide the minimum to the excess free energy of the system. To simplify calculations, a simplified linear disjoining/conjoining pressure isotherm is adopted for the calculations. It is shown that both necessary and sufficient conditions for equilibrium are satisfied. For the first time, validity of the Jacobi's condition is verified. The latter proves that the developed model really provides (i) the minimum of the excess free energy of the system droplet/deformable substrate and (ii) equilibrium profiles of both the droplet and the deformable substrate.

Isobaric vapour-liquid-liquid equilibrium and vapour-liquid equilibrium for the system water + ethanol + iso-octane at 101.3 kPa

OpenAIRE

Ruiz Beviá, Francisco; Gomis Yagües, Vicente; Asensi Steegmann, Juan Carlos; Font Escamilla, Alicia

2002-01-01

Poster enviado a Equifase 2002, VI Iberoamerican Conference on Phase Equilibria for Process Design, Foz de Iguazú (Brazil), October 12th to 16th, 2002. Many studies have been carried out in the heterogeneous azeotropic distillation field either by experiment or by simulation. The development of all these studies requires the use of sets of isobaric vapour–liquid–liquid equilibrium (VLLE) data. However, the number of ternary systems with experimental VLLE data is very limited, since it is d...

Equilibrium and off-equilibrium trap-size scaling in one-dimensional ultracold bosonic gases

International Nuclear Information System (INIS)

Campostrini, Massimo; Vicari, Ettore

2010-01-01

We study some aspects of equilibrium and off-equilibrium quantum dynamics of dilute bosonic gases in the presence of a trapping potential. We consider systems with a fixed number of particles and study their scaling behavior with increasing the trap size. We focus on one-dimensional bosonic systems, such as gases described by the Lieb-Liniger model and its Tonks-Girardeau limit of impenetrable bosons, and gases constrained in optical lattices as described by the Bose-Hubbard model. We study their quantum (zero-temperature) behavior at equilibrium and off equilibrium during the unitary time evolution arising from changes of the trapping potential, which may be instantaneous or described by a power-law time dependence, starting from the equilibrium ground state for an initial trap size. Renormalization-group scaling arguments and analytical and numerical calculations show that the trap-size dependence of the equilibrium and off-equilibrium dynamics can be cast in the form of a trap-size scaling in the low-density regime, characterized by universal power laws of the trap size, in dilute gases with repulsive contact interactions and lattice systems described by the Bose-Hubbard model. The scaling functions corresponding to several physically interesting observables are computed. Our results are of experimental relevance for systems of cold atomic gases trapped by tunable confining potentials.

The investigation on the vapour liquid phase equilibrium of (ammonia + 1,1,1,2-tetrafluoroethane) system over the temperatures ranging from (243.150 to 283.150) K

International Nuclear Information System (INIS)

Zhao, Yanxing; Dong, Xueqiang; Zhong, Quan; Gong, Maoqiong; Shen, Jun

2017-01-01

Highlights: • The vapour liquid equilibrium for ammonia + 1,1,1,2-tetrafluoroethane system was studied. • Measurements were based on vapour phase single recirculation method. • A positive azeotropic behaviour was exhibited at the experimental temperature range. - Abstract: To blend ammonia with some hydrofluorocarbons may give these mixed refrigerants lower flammability and global warming potential. In this paper, the isothermal vapour liquid equilibrium (VLE) of (ammonia + 1,1,1,2-tetrafluoroethane) system at temperatures ranging from (243.150 to 283.150) K are presented. Two models were employed to regress the experimental VLE results, namely the Peng–Robinson (PR) equation of state with the simple van der waals (VDW) mixing rule; the Peng–Robinson equation of state combined non-random two-liquid (NRTL) activity coefficient model with the modified Huron-Vidal one-order (MHV1) mixing rule. The maximum average absolute relative deviation of pressure (AARDp) and average absolute deviation of the vapour phase mole fraction (AADy) for PR-VDW are 0.56% and 0.010, respectively, while the maximum AARDp and AADy for PR-MHV1-NRTL are 0.27% and 0.014, respectively. Positive azeotropic behaviour was exhibited at each temperature investigated.

Vapor-Liquid Equilibrium of Methane with Water and Methanol. Measurements and Modeling

DEFF Research Database (Denmark)

Frost, Michael Grynnerup; Karakatsani, Eirini; von Solms, Nicolas

2014-01-01

that rely on phase equilibrium data for optimization. The objective of this work is to provide experimental data for hydrocarbon systems with polar chemicals such as alcohols, glycols, and water. New vapor-liquid equilibrium data are reported for methane + water, methane + methanol, and methane + methanol...

Equilibrium capillary forces with atomic force microscopy

NARCIS (Netherlands)

Sprakel, J.H.B.; Besseling, N.A.M.; Leermakers, F.A.M.; Cohen Stuart, M.A.

2007-01-01

We present measurements of equilibrium forces resulting from capillary condensation. The results give access to the ultralow interfacial tensions between the capillary bridge and the coexisting bulk phase. We demonstrate this with solutions of associative polymers and an aqueous mixture of gelatin

Development of chemical equilibrium analysis code 'CHEEQ'

International Nuclear Information System (INIS)

Nagai, Shuichiro

2006-08-01

'CHEEQ' code which calculates the partial pressure and the mass of the system consisting of ideal gas and pure condensed phase compounds, was developed. Characteristics of 'CHEEQ' code are as follows. All the chemical equilibrium equations were described by the formation reactions from the mono-atomic gases in order to simplify the code structure and input preparation. Chemical equilibrium conditions, Σν i μ i =0 for the gaseous compounds and precipitated condensed phase compounds and Σν i μ i > 0 for the non-precipitated condensed phase compounds, were applied. Where, ν i and μ i are stoichiometric coefficient and chemical potential of component i. Virtual solid model was introduced to perform the calculation of constant partial pressure condition. 'CHEEQ' was consisted of following 3 parts, (1) analysis code, zc132. f. (2) thermodynamic data base, zmdb01 and (3) input data file, zindb. 'CHEEQ' code can calculate the system which consisted of elements (max.20), condensed phase compounds (max.100) and gaseous compounds. (max.200). Thermodynamic data base, zmdb01 contains about 1000 elements and compounds, and 200 of them were Actinide elements and their compounds. This report describes the basic equations, the outline of the solution procedure and instructions to prepare the input data and to evaluate the calculation results. (author)

Eigenstate Phase Transitions

Science.gov (United States)

Zhao, Bo

Phase transitions are one of the most exciting physical phenomena ever discovered. The understanding of phase transitions has long been of interest. Recently eigenstate phase transitions have been discovered and studied; they are drastically different from traditional thermal phase transitions. In eigenstate phase transitions, a sharp change is exhibited in properties of the many-body eigenstates of the Hamiltonian of a quantum system, but not the thermal equilibrium properties of the same system. In this thesis, we study two different types of eigenstate phase transitions. The first is the eigenstate phase transition within the ferromagnetic phase of an infinite-range spin model. By studying the interplay of the eigenstate thermalization hypothesis and Ising symmetry breaking, we find two eigenstate phase transitions within the ferromagnetic phase: In the lowest-temperature phase the magnetization can macroscopically oscillate by quantum tunneling between up and down. The relaxation of the magnetization is always overdamped in the remainder of the ferromagnetic phase, which is further divided into phases where the system thermally activates itself over the barrier between the up and down states, and where it quantum tunnels. The second is the many-body localization phase transition. The eigenstates on one side of the transition obey the eigenstate thermalization hypothesis; the eigenstates on the other side are many-body localized, and thus thermal equilibrium need not be achieved for an initial state even after evolving for an arbitrary long time. We study this many-body localization phase transition in the strong disorder renormalization group framework. After setting up a set of coarse-graining rules for a general one dimensional chain, we get a simple "toy model'' and obtain an almost purely analytical solution to the infinite-randomness critical fixed point renormalization group equation. We also get an estimate of the correlation length critical exponent nu

The Equilibrium Spreading Tension of Pulmonary Surfactant

OpenAIRE

Dagan, Maayan P.; Hall, Stephen B.

2015-01-01

Monomolecular films at an air/water interface coexist at the equilibrium spreading tension (γe) with the bulk phase from which they form. For individual phospholipids, γe is single-valued, and separates conditions at which hydrated vesicles adsorb from tensions at which overcompressed monolayers collapse. With pulmonary surfactant, isotherms show that monolayers compressed on the surface of bubbles coexist with the three-dimensional collapsed phase over a range of surface tensions. γe therefo...

Equilibrium Transitions from Non Renewable Energy to Renewable Energy under Capacity Constraints

OpenAIRE

Amigues, Jean-Pierre; Ayong Le Kama, Alain; Moreaux, Michel

2013-01-01

We study the transition between non-renewable and renewable energy sources with adjustment costs over the production capacity of renewable energy. Assuming constant variable marginal costs for both energy sources, convex adjustment costs and a more expensive renewable energy, we show the following. With sufficiently abundant non-renewable energy endowments, the dynamic equilibrium path is composed of a first time phase of only non-renewable energy use followed by a transition phase substituti...

Thermodynamic chemical energy transfer mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium chemical reactions

International Nuclear Information System (INIS)

Roh, Heui-Seol

2015-01-01

Chemical energy transfer mechanisms at finite temperature are explored by a chemical energy transfer theory which is capable of investigating various chemical mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium. Gibbs energy fluxes are obtained as a function of chemical potential, time, and displacement. Diffusion, convection, internal convection, and internal equilibrium chemical energy fluxes are demonstrated. The theory reveals that there are chemical energy flux gaps and broken discrete symmetries at the activation chemical potential, time, and displacement. The statistical, thermodynamic theory is the unification of diffusion and internal convection chemical reactions which reduces to the non-equilibrium generalization beyond the quasi-equilibrium theories of migration and diffusion processes. The relationship between kinetic theories of chemical and electrochemical reactions is also explored. The theory is applied to explore non-equilibrium chemical reactions as an illustration. Three variable separation constants indicate particle number constants and play key roles in describing the distinct chemical reaction mechanisms. The kinetics of chemical energy transfer accounts for the four control mechanisms of chemical reactions such as activation, concentration, transition, and film chemical reactions. - Highlights: • Chemical energy transfer theory is proposed for non-, quasi-, and equilibrium. • Gibbs energy fluxes are expressed by chemical potential, time, and displacement. • Relationship between chemical and electrochemical reactions is discussed. • Theory is applied to explore nonequilibrium energy transfer in chemical reactions. • Kinetics of non-equilibrium chemical reactions shows the four control mechanisms

Pre-Equilibrium Cluster Emission with Pickup and Knockout

International Nuclear Information System (INIS)

Betak, E.

2005-01-01

We present a generalization of the Iwamoto-Harada-Bisplinghoff pre-equilibrium model of light cluster formation and emission, which is enhanced by allowing for possible admixtures of knockout for strongly coupled ejectiles, like α's. The model is able to attain the Weisskopf-Ewing formula for compound-nucleus decay at long-time limit; it keeps the philosophy of pre-equilibrium decay during the equilibration stage and it describes the initial phase of a reaction as direct process(es) expressed using the language of the exciton model

Measurement and calculation of solid–liquid equilibrium for ternary systems of 3,4-dichloronitrobenzene + 2,3-dichloronitrobenzene + ethanol/n-propanol

International Nuclear Information System (INIS)

Li, Rongrong; Han, Shuo; Du, Cunbin; Meng, Long; Wang, Jian; Zhao, Hongkun

2016-01-01

Highlights: • Solid–liquid-phase equilibrium for two ternary systems was determined. • Six ternary phase diagrams were constructed for the two ternary systems. • The ternary phase diagrams were calculated by NRTL model. - Abstract: The stable (solid + liquid) phase equilibrium in ternary systems of 3,4-dichloronitrobenzene + 2,3-dichloronitrobenzene + ethanol and 3,4-dichloronitrobenzene + 2,3-dichloronitrobenzene + n-propanol at three temperatures was determined by means of an isothermal solution saturation method under pressure p = 101.2 kPa. The isothermal phase diagrams of the two ternary systems were plotted on the basis of the experimental mutual solubility data. The equilibrium solids formed in the two systems were identified by Schreinemakers’ method of wet residues. It was found that each phase diagram included one co-saturated point, two co-saturated curves and three crystallization zones in the ternary systems of 3,4-dichloronitrobenzene + 2,3-dichloronitrobenzene + ethanol and 3,4-dichloronitrobenzene + 2,3-dichloronitrobenzene + n-propanol. Two pure solid phases were formed in the studied systems, which were pure 2,3-dichloronitrobenzene and pure 3,4-dichloronitrobenzene. The crystallization zone of 3,4-dichloronitrobenzene was smaller than that of 2,3-dichloronitrobenzene at a given temperature, which showed that 2,3-dichloronitrobenzene could be easily separated from the solution. Furthermore, the solid–liquid phase diagrams were calculated by using NRTL model. The calculated phase diagrams agreed well with the experimental ones. Knowledge of (solid + liquid) phase equilibrium and ternary phase diagrams would be very valuable to design and optimize the solvent crystallization process of 2,3-dichloronitrobenzene and other crystallization processes involving the two ternary systems.

The Zr-Pt system. Experimental determination of the phase equilibrium conditions, and obtention of the diagram by thermodynamical modeling

International Nuclear Information System (INIS)

Alonso, Regina P.

1997-01-01

Two regions in the zirconium-platinum system (Zr-Pt) were investigated, namely, the zirconium rich and the platinum rich regions. With this purpose, five alloys were obtained. The performed experiences consisted on heat treatments and electrical resistivity variations with temperature measurements. The appearing phases were analyzed by optical and scanning electron microscopy (SEM), quantitative microanalysis and X-ray diffraction techniques. Besides that, the existing phases in the rich zirconium region between 0 and 50 % at. Pt were thermodynamically modelled and the resulting diagram was calculated by means of the Thermocalc computational program. Several proposals were formulated: a) A change in the eutectoid transformation temperature βZr ↔ αZr + pp (800 C degrees according to this work); b) The existence of the phase Zr 3 Pt in the equilibrium diagram; c) The existence of the peritectic transformation Liquid + Zr 5 Pt 3 ↔ Zr 3 Pt; d) The occurrence of the two - phases region ZrPt 3 + ZrPt 8 between 1050 and 1320 C degrees, and finally; e) The occurrence of the peritectic transformation ZrPt 3 + Liquid ↔ γPt was verified. (author)

Controlling competing electronic orders via non-equilibrium acoustic phonons

Science.gov (United States)

Schuett, Michael; Orth, Peter; Levchenko, Alex; Fernandes, Rafael

The interplay between multiple electronic orders is a hallmark of strongly correlated systems displaying unconventional superconductivity. While doping, pressure, and magnetic field are the standard knobs employed to assess these different phases, ultrafast pump-and-probe techniques opened a new window to probe these systems. Recent examples include the ultrafast excitation of coherent optical phonons coupling to electronic states in cuprates and iron pnictides. In this work, we demonstrate theoretically that non-equilibrium acoustic phonons provide a promising framework to manipulate competing electronic phases and favor unconventional superconductivity over other states. In particular, we show that electrons coupled to out-of-equilibrium anisotropic acoustic phonons enter a steady state in which the effective electronic temperature varies around the Fermi surface. Such a momentum-dependent temperature can then be used to selectively heat electronic states that contribute primarily to density-wave instabilities, reducing their competition with superconductivity. We illustrate this phenomenon by computing the microscopic steady-state phase diagram of the iron pnictides, showing that superconductivity is enhanced with respect to the competing antiferromagnetic phase.

Strontium isotope fractionation during strontianite (SrCO3) dissolution, precipitation and at equilibrium

Science.gov (United States)

Mavromatis, Vasileios; Harrison, Anna L.; Eisenhauer, Anton; Dietzel, Martin

2017-12-01

In this study we examine the behavior of stable Sr isotopes between strontianite [SrCO3] and reactive fluid during mineral dissolution, precipitation, and at chemical equilibrium. Experiments were performed in batch reactors at 25 °C in 0.01 M NaCl solutions wherein the pH was adjusted by bubbling of a water saturated gas phase of pure CO2 or atmospheric air. The equilibrium Sr isotope fractionation between strontianite and fluid after dissolution of the solid under 1 atm CO2 atmosphere was estimated as Δ88/86SrSrCO3-fluid = δ88/86Sr SrCO3 - δ88/86Srfluid = -0.05 ± 0.01‰. On the other hand, during strontianite precipitation, an enrichment of the fluid phase in 88Sr, the heavy isotopomer, was observed. The evolution of the δ88/86Srfluid during strontianite precipitation can be modeled using a Rayleigh distillation approach and the estimated, kinetically driven, fractionation factor αSrCO3-fluid between solid and fluid is calculated to be 0.99985 ± 0.00003 corresponding to Δ88/86SrSrCO3-fluid = -0.15‰. The obtained results further support that under chemical equilibrium conditions between solid and fluid a continuous exchange of isotopes occurs until the system approaches isotopic equilibrium. This isotopic exchange is not limited to the outer surface layer of the strontianite crystal, but extends to ∼7-8 unit cells below the crystal surface. The behavior of Sr isotopes in this study is in excellent agreement with the concept of dynamic equilibrium and it suggests that the time needed for achievement of chemical equilibrium is generally shorter compared to that for isotopic equilibrium. Thus it is suggested that in natural Sr-bearing carbonates an isotopic change may still occur close to thermodynamic equilibrium, despite no observable change in aqueous elemental concentrations. As such, a secondary and ongoing change of Sr isotope signals in carbonate minerals caused by isotopic re-equilibration with fluids has to be considered in order to use Sr

Solid-Liquid equilibrium of n-alkanes using the Chain Delta Lattice Parameter model

DEFF Research Database (Denmark)

Coutinho, João A.P.; Andersen, Simon Ivar; Stenby, Erling Halfdan

1996-01-01

The formation of a solid phase in liquid mixtures with large paraffinic molecules is a phenomenon of interest in the petroleum, pharmaceutical, and biotechnological industries among onters. Efforts to model the solid-liquid equilibrium in these systems have been mainly empirical and with different...... degrees of success.An attempt to describe the equilibrium between the high temperature form of a paraffinic solid solution, commonly known as rotator phase, and the liquid phase is performed. The Chain Delta Lattice Parameter model (CDLP) is developed allowing a successful description of the solid-liquid...... equilibrium of n-alkanes ranging from n-C_20 to n-C_40.The model is further modified to achieve a more correct temperature dependence because it severely underestimates the excess enthalpy. It is shown that the ratio of excess enthalpy and entropy for n-alkane solid solutions, as happens for other solid...

Phase equilibrium of (CO2 + 1-aminopropyl-3-methylimidazolium bromide + water) electrolyte system and effects of aqueous medium on CO2 solubility: Experiment and modeling

International Nuclear Information System (INIS)

Chen, Ying; Guo, Kaihua; Bi, Yin; Zhou, Lan

2017-01-01

Highlights: • Phase and chemical equilibrium data for (CO 2 + [APMIm]Br + H 2 O) electrolyte system. • A modified eNRTL model for CO 2 solubility in the amino-based IL aqueous solution. • Effects of aqueous medium on both chemical and physical dissolution of CO 2 . • The correlative coefficient, R s ∗ , for the Henry’s constant of the solution. • New parameters for the segments interaction and the chemical equilibrium constants. - Abstract: New experimental data for solubility of carbon dioxide (CO 2 ) in the aqueous solution of 1-aminopropyl-3-methylimidazolium bromide ([APMIm]Br) with four different water mass fractions (0.559, 0.645, 0.765 and 0.858) at T = (278.15–348.15) K with an interval of T = 10 K and p = (0.1237–6.9143) MPa were presented. The electrolyte nonrandom two-liquid (eNRTL) model was modified to be applicable for an ionic liquid (IL) aqueous solution system, by introducing an idle factor β to illustrate the association effect of IL molecules. A solution Henry’s constant for CO 2 solubility in the IL aqueous solution was defined by introducing a correlative coefficient R s ∗ . The vapor-liquid phase equilibrium of the [APMIm]Br-H 2 O-CO 2 ternary system was successfully calculated with the modified eNRTL model. The chemical and physical mechanisms for the ionized CO 2 formation and the molecular CO 2 dissolved in the solution were identified. The effects of aqueous medium on both chemical and physical dissolution of CO 2 in the [APMIm]Br aqueous solution were studied, and a considerable enhancement of the solubility of CO 2 with increase of the water content in the solution was observed.

Phase behavior, rheological characteristics and microstructure of sodium caseinate-Persian gum system.

Science.gov (United States)

Sadeghi, Farzad; Kadkhodaee, Rassoul; Emadzadeh, Bahareh; Phillips, Glyn O

2018-01-01

In this study, the phase behavior of sodium caseinate-Persian gum mixtures was investigated. The effect of thermodynamic incompatibility on phase distribution of sodium caseinate fractions as well as the flow behavior and microstructure of the biopolymer mixtures were also studied. The phase diagram clearly demonstrated the dominant effect of Persian gum on the incompatibility of the two biopolymers. SDS-PAGE electrophoresis indicated no selective fractionation of sodium caseinate subunits between equilibrium phases upon de-mixing. The microstructure of mixtures significantly changed depending on their position within the phase diagram. Fitting viscometric data to Cross and Bingham models revealed that the apparent viscosity, relaxation time and shear thinning behavior of the mixtures is greatly influenced by the volume ratio and concentration of the equilibrium phases. There is a strong dependence of the flow behavior of sodium caseinate-Persian gum mixtures on the composition of the equilibrium phases and the corresponding microstructure of the system. Copyright © 2017. Published by Elsevier Ltd.

Equilibrium concentration of radionuclides in cement/groundwater/carbon steel system

International Nuclear Information System (INIS)

Keum, D. K.; Cho, W. J.; Hahn, P. S.

1997-01-01

Equilibrium concentration of major elements in an underground repository with a capacity of 100,000 drums have been simulated using the geochemical computer code (EQMOD). The simulation has been carried out at the conditions of pH 12 to 13.5, and Eh 520 and -520 mV. Solubilities of magnesium and calcium decrease with the increase of pH. The solubility of iron increases with pH at Eh -520 mV of reducing environment, while it almost entirely exists as the precipitate of Fe(OH) 3 (s) at Eh 520 mV of oxidizing environment. All of cobalt and nickel are predicted to be dissolved in the liquid phase regardless of pH since the solubility limit is greater than the total concentration. In the case of cesium and strontium, all forms of both ions are present in the liquid phase because they have negligible sorption capacity on cement and large solubility under disposal atmosphere. And thus the total concentration determines the equilibrium concentration. Adsorbed amounts of iodide and carbonate are dependent on adsorption capacity and adsorption equilibrium constant. Especially, the calcite turns out to be a solubility-limiting phase on the carbonate system. In order to validate the model, the equilibrium concentrations measured for a number of systems which consist of iron, cement, synthetic groundwater and radionuclides are compared with those predicted by the model. The concentrations between the model and the experiment of nonadsorptive elements - cesium, strontium, cobalt, nickel and iron, are well agreed. It indicates that the assumptions and the thermodynamic data in this work are valid. Using the adsorption equilibrium constant as a free parameter, the experimental data of iodide and carbonate have been fitted to the model. The model is in a good agreement with the experimental data of the iodide system. (author)

Pre-equilibrium plasma dynamics

Energy Technology Data Exchange (ETDEWEB)

Heinz, U.

1986-01-01

Approaches towards understanding and describing the pre-equilibrium stage of quark-gluon plasma formation in heavy-ion collisions are reviewed. Focus is on a kinetic theory approach to non-equilibrium dynamics, its extension to include the dynamics of color degrees of freedom when applied to the quark-gluon plasma, its quantum field theoretical foundations, and its relationship to both the particle formation stage at the very beginning of the nuclear collision and the hydrodynamic stage at late collision times. The usefulness of this approach to obtain the transport coefficients in the quark-gluon plasma and to derive the collective mode spectrum and damping rates in this phase are discussed. Comments are made on the general difficulty to find appropriated initial conditions to get the kinetic theory started, and a specific model is given that demonstrates that, once given such initial conditions, the system can be followed all the way through into the hydrodynamical regime. 39 refs., 7 figs. (LEW)

Pre-equilibrium plasma dynamics

International Nuclear Information System (INIS)

Heinz, U.

1986-01-01

Approaches towards understanding and describing the pre-equilibrium stage of quark-gluon plasma formation in heavy-ion collisions are reviewed. Focus is on a kinetic theory approach to non-equilibrium dynamics, its extension to include the dynamics of color degrees of freedom when applied to the quark-gluon plasma, its quantum field theoretical foundations, and its relationship to both the particle formation stage at the very beginning of the nuclear collision and the hydrodynamic stage at late collision times. The usefulness of this approach to obtain the transport coefficients in the quark-gluon plasma and to derive the collective mode spectrum and damping rates in this phase are discussed. Comments are made on the general difficulty to find appropriated initial conditions to get the kinetic theory started, and a specific model is given that demonstrates that, once given such initial conditions, the system can be followed all the way through into the hydrodynamical regime. 39 refs., 7 figs

Non-equilibrium versus equilibrium emission of complex fragments from hot nuclei

International Nuclear Information System (INIS)

Viola, V.E.; Kwiatkowski, K.; Yennello, S.; Fields, D.E.

1989-01-01

The relative contributions of equilibrium and non-equilibrium mechanisms for intermediate-mass fragment emission have been deduced for Z=3-14 fragments formed in 3 He- and 14 N-induced reactions on Ag and Au targets. Complete inclusive excitation function measurements have been performed for 3 He projectiles from E/A=67 to 1,200 MeV and for 14 N from E/A=20 to 50 MeV. The data are consistent with a picture in which equilibrated emission is important at the lowest energies, but with increasing bombarding energy the cross sections are increasingly dominated by non-equilibrium processes. Non-equilibrium emission is also shown to be favored for light fragments relative to heavy fragments. These results are supported by coincidence studies of intermediate-mass fragments tagged by linear momentum transfer measurements

Pitting corrosion of copper. An equilibrium - mass transport study

International Nuclear Information System (INIS)

Taxen, C.

2002-08-01

A mathematical model for the propagation of corrosion pits is described and used to calculate the potentials below which copper is immune to pitting. The model uses equilibrium data and diffusion coefficients and calculates the stationary concentration profiles of 26 aqueous species from the bulk water outside a corrosion pit to the site of the metal dissolution. Precipitation of oxides and salts of copper is considered. Studied conditions include water compositions from tap waters to seawater at the temperatures 25 deg C and 75 deg C. Carbonate and sulphate are aggressive towards copper because of complex formation with divalent copper. Carbonate is less aggressive in a corrosion pit than outside at the pH of the bulk. Carbonate carries acidity out from the pit, favours oxide formation and may prevent the initiation of acidic corrosion pits. The concentration profiles are used to estimate the maximum propagation rates for a corrosion pit. A high potential is found to be the most important factor for the rate of propagation. The levels of potential copper can sustain, as corrosion potentials are discussed in terms of the stability of cuprous oxide as a cathode material for oxygen reduction relative to non-conducting cupric phases

Pitting corrosion of copper. An equilibrium - mass transport study

Energy Technology Data Exchange (ETDEWEB)

Taxen, C. [Swedish Corrosion Inst., Stockholm (Sweden)

2002-08-01

A mathematical model for the propagation of corrosion pits is described and used to calculate the potentials below which copper is immune to pitting. The model uses equilibrium data and diffusion coefficients and calculates the stationary concentration profiles of 26 aqueous species from the bulk water outside a corrosion pit to the site of the metal dissolution. Precipitation of oxides and salts of copper is considered. Studied conditions include water compositions from tap waters to seawater at the temperatures 25 deg C and 75 deg C. Carbonate and sulphate are aggressive towards copper because of complex formation with divalent copper. Carbonate is less aggressive in a corrosion pit than outside at the pH of the bulk. Carbonate carries acidity out from the pit, favours oxide formation and may prevent the initiation of acidic corrosion pits. The concentration profiles are used to estimate the maximum propagation rates for a corrosion pit. A high potential is found to be the most important factor for the rate of propagation. The levels of potential copper can sustain, as corrosion potentials are discussed in terms of the stability of cuprous oxide as a cathode material for oxygen reduction relative to non-conducting cupric phases.

Flat-roof phenomenon of dynamic equilibrium phase in the negative bias temperature instability effect on a power MOSFET

International Nuclear Information System (INIS)

Zhang Yue; Zhuo Qing-Qing; Liu Hong-Xia; Ma Xiao-Hua; Hao Yue

2014-01-01

The effect of the static negative bias temperature (NBT) stress on a p-channel power metal—oxide—semiconductor field-effect transistor (MOSFET) is investigated by experiment and simulation. The time evolution of the negative bias temperature instability (NBTI) degradation has the trend predicted by the reaction—diffusion (R—D) model but with an exaggerated time scale. The phenomena of the flat-roof section are observed under various stress conditions, which can be considered as the dynamic equilibrium phase in the R—D process. Based on the simulated results, the variation of the flat-roof section with the stress condition can be explained. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Pasta Structures of Quark-Hadron Phase Transition in Proto-Neutron Stars

International Nuclear Information System (INIS)

Yasutake, Nobutoshi; Maruyama, Toshiki; Tatsumi, Toshitaka

2011-01-01

We study the quark-hadron mixed phase in proto-neutron stars with the finite-size effects. In the calculations of pasta structures appeared in the mixed phase, the Gibbs conditions require the pressure balance and chemical equilibrium between two phases besides the thermal equilibrium. We find that the region of the mixed phase is limited due to thermal instability. Moreover, we study the effects of neutrinos to the pasta structures. As a result, we find that the existence of neutrinos make the pasta structures unstable, too. These characteristic features of the hadron-quark mixed phase should be important for the middle stage of the evolutions of proto-neutron stars.

A static analytical apparatus for vapour pressures and (vapour + liquid) phase equilibrium measurements with an internal stirrer and view windows

International Nuclear Information System (INIS)

Guo, Hao; Gong, Maoqiong; Dong, Xueqiang; Wu, Jianfeng

2014-01-01

Highlights: • A new static analytical apparatus for vapour pressures and VLE data was designed. • The {R600a + R245fa} system was selected as a verification system. • Correlation of VLE data was made using PRvdWs and PRHVNRTL model. • Good agreement can be found with the literature data. - Abstract: A new static analytical apparatus for reliable vapour pressures and (vapour + liquid) equilibrium data of small-scale cell (≈150 mL) with internal stirrer and view windows was designed. In this work, the compositions of the phases were analyzed by a gas chromatograph connected on-line with TCD detectors. The operating pressure ranges from (0 to 3000) kPa, and the operating temperature range from (293 to 400) K. Phase equilibrium data for previously reported systems were first measured to test the credibility of the newly developed apparatus. The test included vapour pressure of 1,1,1,3,3-pentafluoropropane (R245fa) and isobutane (R600a), VLE of the (R600a + R245fa) system from T = (293.150 to 343.880) K. The measured VLE data are regressed with thermodynamic models using Peng–Robinson EoS with two different models, viz. the van der Waals mixing rule, and the Huron–Vidal mixing rule utilising the non-random two-liquid activity coefficient model. Thermodynamic consistency testing is also performed for the newly measured experimental data

KEMOD: A mixed chemical kinetic and equilibrium model of aqueous and solid phase geochemical reactions

International Nuclear Information System (INIS)

Yeh, G.T.; Iskra, G.A.

1995-01-01

This report presents the development of a mixed chemical Kinetic and Equilibrium MODel in which every chemical species can be treated either as a equilibrium-controlled or as a kinetically controlled reaction. The reaction processes include aqueous complexation, adsorption/desorption, ion exchange, precipitation/dissolution, oxidation/reduction, and acid/base reactions. Further development and modification of KEMOD can be made in: (1) inclusion of species switching solution algorithms, (2) incorporation of the effect of temperature and pressure on equilibrium and rate constants, and (3) extension to high ionic strength

Direct phase coexistence molecular dynamics study of the phase equilibria of the ternary methane-carbon dioxide-water hydrate system.

Science.gov (United States)

Michalis, Vasileios K; Tsimpanogiannis, Ioannis N; Stubos, Athanassios K; Economou, Ioannis G

2016-09-14

Molecular dynamics simulation is used to predict the phase equilibrium conditions of a ternary hydrate system. In particular, the direct phase coexistence methodology is implemented for the determination of the three-phase coexistence temperature of the methane-carbon dioxide-water hydrate system at elevated pressures. The TIP4P/ice, TraPPE-UA and OPLS-UA forcefields for water, carbon dioxide and methane respectively are used, in line with our previous studies of the phase equilibria of the corresponding binary hydrate systems. The solubility in the aqueous phase of the guest molecules of the respective binary and ternary systems is examined under hydrate-forming conditions, providing insight into the predictive capability of the methodology as well as the combination of these forcefields to accurately describe the phase behavior of the ternary system. The three-phase coexistence temperature is calculated at 400, 1000 and 2000 bar for two compositions of the methane-carbon dioxide mixture. The predicted values are compared with available calculations with satisfactory agreement. An estimation is also provided for the fraction of the guest molecules in the mixed hydrate phase under the conditions examined.

Isotope effects in the equilibrium and non-equilibrium vaporization of tritiated water and ice

International Nuclear Information System (INIS)

Baumgaertner, F.; Kim, M.-A.

1990-01-01

The vaporization isotope effect of the HTO/H 2 O system has been measured at various temperatures and pressures under equilibrium as well as non-equilibrium conditions. The isotope effect values measured in equilibrium sublimation or distillation are in good agreement with the theoretical values based on the harmonic oscillator model. In non-equilibrium vaporization at low temperatures ( 0 C), the isotope effect decreases rapidly with decreasing system pressure and becomes negligible when the system pressure is lowered more than one tenth of the equilibrium vapor pressure. At higher temperatures, the isotope effect decreases very slowly with decreasing system pressure. Discussion is extended for the application of the present results to the study of biological enrichment of tritium. (author)

Modelling Thomson scattering for systems with non-equilibrium electron distributions

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Chapman D.A.

2013-11-01

Full Text Available We investigate the effect of non-equilibrium electron distributions in the analysis of Thomson scattering for a range of conditions of interest to inertial confinement fusion experiments. Firstly, a generalised one-component model based on quantum statistical theory is given in the random phase approximation (RPA. The Chihara expression for electron-ion plasmas is then adapted to include the new non-equilibrium electron physics. The theoretical scattering spectra for both diffuse and dense plasmas in which non-equilibrium electron distributions are expected to arise are considered. We find that such distributions strongly influence the spectra and are hence an important consideration for accurately determining the plasma conditions.

The onset of double diffusive convection in a viscoelastic fluid-saturated porous layer with non-equilibrium model.

Directory of Open Access Journals (Sweden)

Zhixin Yang

Full Text Available The onset of double diffusive convection in a viscoelastic fluid-saturated porous layer is studied when the fluid and solid phase are not in local thermal equilibrium. The modified Darcy model is used for the momentum equation and a two-field model is used for energy equation each representing the fluid and solid phases separately. The effect of thermal non-equilibrium on the onset of double diffusive convection is discussed. The critical Rayleigh number and the corresponding wave number for the exchange of stability and over-stability are obtained, and the onset criterion for stationary and oscillatory convection is derived analytically and discussed numerically.

The phase behavior of a hard sphere chain model of a binary n-alkane mixture

International Nuclear Information System (INIS)

Malanoski, A. P.; Monson, P. A.

2000-01-01

Monte Carlo computer simulations have been used to study the solid and fluid phase properties as well as phase equilibrium in a flexible, united atom, hard sphere chain model of n-heptane/n-octane mixtures. We describe a methodology for calculating the chemical potentials for the components in the mixture based on a technique used previously for atomic mixtures. The mixture was found to conform accurately to ideal solution behavior in the fluid phase. However, much greater nonidealities were seen in the solid phase. Phase equilibrium calculations indicate a phase diagram with solid-fluid phase equilibrium and a eutectic point. The components are only miscible in the solid phase for dilute solutions of the shorter chains in the longer chains. (c) 2000 American Institute of Physics

A study of critical two-phase flow models

International Nuclear Information System (INIS)

Siikonen, T.

1982-01-01

The existing computer codes use different boundary conditions in the calculation of critical two-phase flow. In the present study these boundary conditions are compared. It is shown that the boundary condition should be determined from the hydraulic model used in the computer code. The use of a correlation, which is not based on the hydraulic model used, leads often to bad results. Usually a good agreement with data is obtained in the calculation as far as the critical mass flux is concerned, but the agreement is not so good in the pressure profiles. The reason is suggested to be mainly in inadequate modeling of non-equilibrium effects. (orig.)

Solvent Isotope-induced Equilibrium Perturbation for Isocitrate Lyase

Science.gov (United States)

Quartararo, Christine E.; Hadi, Timin; Cahill, Sean M.; Blanchard, John S.

2014-01-01

Isocitrate lyase (ICL) catalyzes the reversible retro-aldol cleavage of isocitrate to generate glyoxylate and succinate. ICL is the first enzyme of the glyoxylate shunt, which allows for the anaplerosis of citric acid cycle intermediates under nutrient limiting conditions. In Mycobacterium tuberculosis, the source of ICL for these studies, ICL is vital for the persistence phase of the bacteria’s life cycle. Solvent kinetic isotope effects (KIEs) in the direction of isocitrate cleavage of D2OV = 2.0 ± 0.1 and D2O[V/Kisocitrate] = 2.2 ± 0.3 arise from the initial deprotonation of the C2 hydroxyl group of isocitrate or the protonation of the aci-acid of succinate product of the isocitrate aldol cleavage by a solvent-derived proton. This KIE suggested that an equilibrium mixture of all protiated isocitrate, glyoxylate and succinate prepared in D2O, would undergo transient changes in equilibrium concentrations as a result of the solvent KIE and solvent-derived deuterium incorporation into both succinate and isocitrate. No change in the isotopic composition of glyoxylate was expected or observed. We have directly monitored the changing concentrations of all isotopic species of all reactants and products using a combination of NMR spectroscopy and mass spectrometry. Continuous monitoring of glyoxylate by 1H NMR spectroscopy shows a clear equilibrium perturbation in D2O. The final equilibrium isotopic composition of reactants in D2O revealed di-deuterated succinate, protiated glyoxylate, and mono-deuterated isocitrate, with the transient appearance and disappearance of mono-deuterated succinate. A model for the equilibrium perturbation of substrate species, and their time-dependent isotopic composition is presented. PMID:24261638

Multimedia Security Application of a Ten-Term Chaotic System without Equilibrium

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Xiong Wang

2017-01-01

Full Text Available A system without equilibrium has been proposed in this work. Although there is an absence of equilibrium points, the system displays chaos, which has been confirmed by phase portraits and Lyapunov exponents. The system is realized on an electronic card, which exhibits chaotic signals. Furthermore, chaotic property of the system is applied in multimedia security such as image encryption and sound steganography.

Turbulent mixing between subchannels in a gas-liquid two-phase flow. For the equilibrium flow without net fluid transfer between subchannels

International Nuclear Information System (INIS)

Kawahara, Akimaro; Sadatomi, Michio; Sato, Yoshifusa; Saito, Hidetoshi.

1995-01-01

To provide data necessary for modeling turbulent mixing between subchannels in a nuclear fuel rod bundle, three experiments were made in series for equilibrium two-phase flows, in which net mass exchange does not occur between subchannels for each phase. The first one was the measurement of turbulent mixing rates of both gas and liquid phases by a tracer technique, using air and water as the working fluids. Three kinds of vertical test channels consisting of two subchannels were used. The data have shown that the turbulent mixing rate of each phase in a two-phase flow is strongly dependent on flow regime. So, to see the relation between turbulent mixing and two-phase flow configuration in the subchannels, the second experiment, flow visualization, was made. It was observed in slug and churn flows that a lateral inter-subchannel liquid flow of a large scale is caused by the successive axial transit of large gas bubbles in each subchannel, and the turbulent mixing for the liquid phase is dominated by this lateral flow. To investigate a driving force of such large scale lateral flow, the third experiment, the measurement of an instantaneous pressure differential between the subchannels, was made. The result showed that there is a close relationship between the liquid phase mixing rate and the magnitude of the pressure differential fluctuation. (author)

Hydrate phase equilibrium and structure for (methane + ethane + tetrahydrofuran + water) system

International Nuclear Information System (INIS)

Sun Changyu; Chen Guangjin; Zhang Lingwei

2010-01-01

The separation of methane and ethane through forming hydrate is a possible choice in natural gas, oil processing, or ethylene producing. The hydrate formation conditions of five groups of (methane + ethane) binary gas mixtures in the presence of 0.06 mole fraction tetrahydrofuran (THF) in water were obtained at temperatures ranging from (277.7 to 288.2) K. In most cases, the presence of THF in water can lower the hydrate formation pressure of (methane + ethane) remarkably. However, when the composition of ethane is as high as 0.832, it is more difficult to form hydrate than without THF system. Phase equilibrium model for hydrates containing THF was developed based on a two-step hydrate formation mechanism. The structure of hydrates formed from (methane + ethane + THF + water) system was also determined by Raman spectroscopy. When THF concentration in initial aqueous solution was only 0.06 mole fraction, the coexistence of structure I hydrate dominated by ethane and structure II hydrate dominated by THF in the hydrate sample was clearly demonstrated by Raman spectroscopic data. On the contrary, only structure II hydrate existed in the hydrate sample formed from (methane + ethane + THF + water) system when THF concentration in initial aqueous solution was increased to 0.10 mole fraction. It indicated that higher THF concentration inhibited the formation of structure I hydrate dominated by ethane and therefore lowered the trapping of ethane in hydrate. It implies a very promising method to increase the separation efficiency of methane and ethane.

Equilibrium & Nonequilibrium Fluctuation Effects in Biopolymer Networks

Science.gov (United States)

Kachan, Devin Michael

Fluctuation-induced interactions are an important organizing principle in a variety of soft matter systems. In this dissertation, I explore the role of both thermal and active fluctuations within cross-linked polymer networks. The systems I study are in large part inspired by the amazing physics found within the cytoskeleton of eukaryotic cells. I first predict and verify the existence of a thermal Casimir force between cross-linkers bound to a semi-flexible polymer. The calculation is complicated by the appearance of second order derivatives in the bending Hamiltonian for such polymers, which requires a careful evaluation of the the path integral formulation of the partition function in order to arrive at the physically correct continuum limit and properly address ultraviolet divergences. I find that cross linkers interact along a filament with an attractive logarithmic potential proportional to thermal energy. The proportionality constant depends on whether and how the cross linkers constrain the relative angle between the two filaments to which they are bound. The interaction has important implications for the synthesis of biopolymer bundles within cells. I model the cross-linkers as existing in two phases: bound to the bundle and free in solution. When the cross-linkers are bound, they behave as a one-dimensional gas of particles interacting with the Casimir force, while the free phase is a simple ideal gas. Demanding equilibrium between the two phases, I find a discontinuous transition between a sparsely and a densely bound bundle. This discontinuous condensation transition induced by the long-ranged nature of the Casimir interaction allows for a similarly abrupt structural transition in semiflexible filament networks between a low cross linker density isotropic phase and a higher cross link density bundle network. This work is supported by the results of finite element Brownian dynamics simulations of semiflexible filaments and transient cross-linkers. I

Boolean decision problems with competing interactions on scale-free networks: Equilibrium and nonequilibrium behavior in an external bias

Science.gov (United States)

Zhu, Zheng; Andresen, Juan Carlos; Moore, M. A.; Katzgraber, Helmut G.

2014-02-01

We study the equilibrium and nonequilibrium properties of Boolean decision problems with competing interactions on scale-free networks in an external bias (magnetic field). Previous studies at zero field have shown a remarkable equilibrium stability of Boolean variables (Ising spins) with competing interactions (spin glasses) on scale-free networks. When the exponent that describes the power-law decay of the connectivity of the network is strictly larger than 3, the system undergoes a spin-glass transition. However, when the exponent is equal to or less than 3, the glass phase is stable for all temperatures. First, we perform finite-temperature Monte Carlo simulations in a field to test the robustness of the spin-glass phase and show that the system has a spin-glass phase in a field, i.e., exhibits a de Almeida-Thouless line. Furthermore, we study avalanche distributions when the system is driven by a field at zero temperature to test if the system displays self-organized criticality. Numerical results suggest that avalanches (damage) can spread across the whole system with nonzero probability when the decay exponent of the interaction degree is less than or equal to 2, i.e., that Boolean decision problems on scale-free networks with competing interactions can be fragile when not in thermal equilibrium.

The condition of homeostatic equilibrium in patients with newly diagnosed pulmonary tuberculosis before treatment

Directory of Open Access Journals (Sweden)

N. A. Brazhenko

2014-01-01

Full Text Available The conducted studies indicate that before the beginning of antituberculous treatment TB patients with homeostatic equilibrium disorder depending on the phase state of the specific process in the lungs, the expression of the intoxication syndrome, the extent of lung tissue damage and the age of the patients. Increasing of BHE(body homeostatic equilibrium disfunction rate is followed by upraise of defective adaptive reactions. LLI indicators intend for BHE evaluation, H and R of the formed elements of the white bloodcellsintend to state the degree of BHE disfunction.

Considering multiple occupancy of cavities in clathrate hydrate phase equilibrium calculations

Energy Technology Data Exchange (ETDEWEB)

Asiaee, Alireza; Raeissi, Sona [Natural Gas Engineering Department, School of Chemical and Petroleum Engineering, Shiraz University, Shiraz 71345 (Iran, Islamic Republic of); Shariati, Alireza, E-mail: shariati@shirazu.ac.i [Natural Gas Engineering Department, School of Chemical and Petroleum Engineering, Shiraz University, Shiraz 71345 (Iran, Islamic Republic of)

2011-05-15

Research highlights: A model is presented to predict dissociation pressures of gas hydrates at various temperatures. The present model is applicable on a wide range of equilibrium conditions. The simple calculation procedure presented here saves considerably the calculation time. - Abstract: One of the major assumptions of the original van der Waals-Platteeuw (vdWP) model is the single occupancy of hydrate cavities. In this work, the vdWP model is modified to also account for multiple occupancies of hydrate cavities by small molecules. The developed model is evaluated by calculating the hydrate equilibrium conditions with either oxygen or nitrogen as guest molecules in pure form, as well as mixtures of nitrogen and propane (molecules of these pure gases and those in (nitrogen + propane) have double occupancy in large cavities of structure II up to a certain concentration of propane). The results of this modified model show good agreement with the experimental data reported in the literature.

Considering multiple occupancy of cavities in clathrate hydrate phase equilibrium calculations

International Nuclear Information System (INIS)

Asiaee, Alireza; Raeissi, Sona; Shariati, Alireza

2011-01-01

Research highlights: → A model is presented to predict dissociation pressures of gas hydrates at various temperatures. → The present model is applicable on a wide range of equilibrium conditions. → The simple calculation procedure presented here saves considerably the calculation time. - Abstract: One of the major assumptions of the original van der Waals-Platteeuw (vdWP) model is the single occupancy of hydrate cavities. In this work, the vdWP model is modified to also account for multiple occupancies of hydrate cavities by small molecules. The developed model is evaluated by calculating the hydrate equilibrium conditions with either oxygen or nitrogen as guest molecules in pure form, as well as mixtures of nitrogen and propane (molecules of these pure gases and those in (nitrogen + propane) have double occupancy in large cavities of structure II up to a certain concentration of propane). The results of this modified model show good agreement with the experimental data reported in the literature.

Fate of polychlorinated biphenyls in a contaminated lake ecosystem: combining equilibrium passive sampling of sediment and water with total concentration measurements of biota.

Science.gov (United States)

Mäenpää, Kimmo; Leppänen, Matti T; Figueiredo, Kaisa; Mayer, Philipp; Gilbert, Dorothea; Jahnke, Annika; Gil-Allué, Carmen; Akkanen, Jarkko; Nybom, Inna; Herve, Sirpa

2015-11-01

Equilibrium sampling devices can be applied to study and monitor the exposure and fate of hydrophobic organic chemicals on a thermodynamic basis. They can be used to determine freely dissolved concentrations and chemical activity ratios and to predict equilibrium partitioning concentrations of hydrophobic organic chemicals in biota lipids. The authors' aim was to assess the equilibrium status of polychlorinated biphenyls (PCBs) in a contaminated lake ecosystem and along its discharge course using equilibrium sampling devices for measurements in sediment and water and by also analyzing biota. The authors used equilibrium sampling devices (silicone rubber and polyethylene [PE]) to determine freely dissolved concentrations and chemical activities of PCBs in the water column and sediment porewater and calculated for both phases the corresponding equilibrium concentrations and chemical activities in model lipids. Overall, the studied ecosystem appeared to be in disequilibrium for the studied phases: sediment, water, and biota. Chemical activities of PCBs were higher in sediment than in water, which implies that the sediment functioned as a partitioning source of PCBs and that net diffusion occurred from the sediment to the water column. Measured lipid-normalized PCB concentrations in biota were generally below equilibrium lipid concentrations relative to the sediment (CLip ⇌Sed ) or water (CLip ⇌W ), indicating that PCB levels in the organisms were below the maximum partitioning levels. The present study shows the application versatility of equilibrium sampling devices in the field and facilitates a thermodynamic understanding of exposure and fate of PCBs in a contaminated lake and its discharge course. © 2015 SETAC.

Equilibrium and nonequilibrium properties of Boolean decision problems on scale-free graphs with competing interactions with external biases

Science.gov (United States)

Zhu, Zheng; Andresen, Juan Carlos; Janzen, Katharina; Katzgraber, Helmut G.

2013-03-01

We study the equilibrium and nonequilibrium properties of Boolean decision problems with competing interactions on scale-free graphs in a magnetic field. Previous studies at zero field have shown a remarkable equilibrium stability of Boolean variables (Ising spins) with competing interactions (spin glasses) on scale-free networks. When the exponent that describes the power-law decay of the connectivity of the network is strictly larger than 3, the system undergoes a spin-glass transition. However, when the exponent is equal to or less than 3, the glass phase is stable for all temperatures. First we perform finite-temperature Monte Carlo simulations in a field to test the robustness of the spin-glass phase and show, in agreement with analytical calculations, that the system exhibits a de Almeida-Thouless line. Furthermore, we study avalanches in the system at zero temperature to see if the system displays self-organized criticality. This would suggest that damage (avalanches) can spread across the whole system with nonzero probability, i.e., that Boolean decision problems on scale-free networks with competing interactions are fragile when not in thermal equilibrium.

Copper adsorption on magnetite-loaded chitosan microspheres: A kinetic and equilibrium study

Energy Technology Data Exchange (ETDEWEB)

Podzus, P.E., E-mail: ppodzus@gmail.com [Grupo de Aplicaciones de Materiales Biocompatibles, Departamento de Quimica, Facultad de Ingenieria, Universidad de Buenos Aires, Paseo Colon 850, C1063ACV Buenos Aires (Argentina); Debandi, M.V. [Grupo de Aplicaciones de Materiales Biocompatibles, Departamento de Quimica, Facultad de Ingenieria, Universidad de Buenos Aires, Paseo Colon 850, C1063ACV Buenos Aires (Argentina); Daraio, M.E., E-mail: medit@fi.uba.ar [Grupo de Aplicaciones de Materiales Biocompatibles, Departamento de Quimica, Facultad de Ingenieria, Universidad de Buenos Aires, Paseo Colon 850, C1063ACV Buenos Aires (Argentina)

2012-08-15

A composite of Fe{sub 3}O{sub 4} nanoparticles and the biopolymer chitosan, chemically crosslinked, was prepared as microspheres and used to adsorb copper ions, which were chosen as a model of contaminant metal in water. The adsorption of copper on the magnetic microspheres was studied in a batch process, with different aqueous solutions of Cu (II) at concentrations ranging from 40 to 1100 ppm. Kinetic and equilibrium aspects of the adsorption process were studied. The time-dependent Cu (II) adsorption data were well described by a pseudo-second-order kinetic model. It was found that the equilibrium data follow the Langmuir isotherm, with a maximum adsorption capacity of around 500 mg Cu/g chitosan. The used microspheres were removed and after desorption the material was able to be reused as an adsorbent. The prepared microspheres proved efficient in the removal of copper ions through an adsorption process whose kinetic and equilibrium characteristics were analyzed.

Copper adsorption on magnetite-loaded chitosan microspheres: A kinetic and equilibrium study

International Nuclear Information System (INIS)

Podzus, P.E.; Debandi, M.V.; Daraio, M.E.

2012-01-01

A composite of Fe 3 O 4 nanoparticles and the biopolymer chitosan, chemically crosslinked, was prepared as microspheres and used to adsorb copper ions, which were chosen as a model of contaminant metal in water. The adsorption of copper on the magnetic microspheres was studied in a batch process, with different aqueous solutions of Cu (II) at concentrations ranging from 40 to 1100 ppm. Kinetic and equilibrium aspects of the adsorption process were studied. The time-dependent Cu (II) adsorption data were well described by a pseudo-second-order kinetic model. It was found that the equilibrium data follow the Langmuir isotherm, with a maximum adsorption capacity of around 500 mg Cu/g chitosan. The used microspheres were removed and after desorption the material was able to be reused as an adsorbent. The prepared microspheres proved efficient in the removal of copper ions through an adsorption process whose kinetic and equilibrium characteristics were analyzed.

Numerical Simulation of Non-Equilibrium Two-Phase Wet Steam Flow through an Asymmetric Nozzle

Directory of Open Access Journals (Sweden)

Miah Md Ashraful Alam

2017-11-01

Full Text Available The present study reported of the numerical investigation of a high-speed wet steam flow through an asymmetric nozzle. The spontaneous non-equilibrium homogeneous condensation of wet steam was numerically modeled based on the classical nucleation theory and droplet growth rate equation combined with the field conservations within the computational fluid dynamics (CFD code of ANSYS Fluent 13.0. The equations describing droplet formations and interphase change were solved sequentially after solving the main flow conservation equations. The calculations were carried out assuming the flow two-dimensional, compressible, turbulent, and viscous. The SST k-ω model was used for modeling the turbulence within an unstructured mesh solver. The validation of numerical model was accomplished, and the results showed a good agreement between the numerical simulation and experimental data. The effect of spontaneous non-equilibrium condensation on the jet and shock structures was revealed, and the condensation shown a great influence on the jet structure.

Phase changes in superaustenitic steels after long-term annealing

Energy Technology Data Exchange (ETDEWEB)

Svoboda, M.; Kroupa, A. [Inst. of Physics of Materials, Academy of Sciences of Czech Republic, Brno (Czech Republic); Sopousek, J.; Vrest' al, J. [Inst. of Theoretical and Physical Chemistry, Masaryk Univ., Brno (Czech Republic); Miodownik, P. [Thermotech Ltd, The Surrey Research Park, Guildford (United Kingdom)

2004-11-01

A structural study was performed on the austenitic steels Avesta 254 SMO and Avesta 654 SMO after annealing at 700 C for 500, 3188, and 6170 h. Both Avesta steels initially show an unexpectedly large amount of the Laves phase, followed by a relatively slow development of the Sigma phase with equilibrium apparently not yet reached after 3188 h. Thermodynamic calculations confirm that the driving forces for alternative precipitates are very similar thus making it easy to form metastable precipitates that only change very slowly to the equilibrium state. TTT calculations also confirm that the Laves phase precipitates earlier than the Sigma phase as the temperature is lowered. (orig.)

Standardization of 125 Sb in equilibrium non-equilibrium situations with 125m Te

International Nuclear Information System (INIS)

Rodriguez Barquero, L.; Jimenez de Mingo, A.; Grau Carles, A.

1997-10-01

We study the stability of ''125 Sb in the following scintillators: HiSafeIII''TM, Insta- Gel reg s ign Plus and '' Ultima-Gold'' TM. Since ''125 m Te requires more than one year to reach the secular equilibrium with ''125 Sb, we cannot be sure, for a given sample, whether equilibrium is reached or not. In this report we present a new procedure that permits one calibrate mixtures of ''125 Sb+''125 m Te out of the equilibrium. The steps required for the radiochemical separation of the components are indicated. Finally, we study the evolution of counting rate when column yields are less than 100%. (Author)

Modeling and numerical analysis of non-equilibrium two-phase flows; Modelisation et analyse numerique des ecoulements diphasiques en desequilibre

Energy Technology Data Exchange (ETDEWEB)

Rascle, P.; El Amine, K. [Electricite de France (EDF), Direction des Etudes et Recherches, 92 - Clamart (France)

1997-12-31

We are interested in the numerical approximation of two-fluid models of nonequilibrium two-phase flows described by six balance equations. We introduce an original splitting technique of the system of equations. This technique is derived in a way such that single phase Riemann solvers may be used: moreover, it allows a straightforward extension to various and detailed exchange source terms. The properties of the fluids are first approached by state equations of ideal gas type and then extended to real fluids. For the construction of numerical schemes , the hyperbolicity of the full system is not necessary. When based on suitable kinetic unwind schemes, the algorithm can compute flow regimes evolving from mixture to single phase flows and vice versa. The whole scheme preserves the physical features of all the variables which remain in the set of physical states. Several stiff numerical tests, such as phase separation and phase transition are displayed in order to highlight the efficiency of the proposed method. The document is a PhD thesis divided in 6 chapters and two annexes. They are entitled: 1. - Introduction (in French), 2. - Two-phase flow, modelling and hyperbolicity (in French), 3. - A numerical method using upwind schemes for the resolution of two-phase flows without exchange terms (in English), 4. - A numerical scheme for one-phase flow of real fluids (in English), 5. - An upwind numerical for non-equilibrium two-phase flows (in English), 6. - The treatment of boundary conditions (in English), A.1. The Perthame scheme (in English) and A.2. The Roe scheme (in English). 136 refs. This document represents a PhD thesis in the speciality Applied Mathematics presented par Khalid El Amine to the Universite Paris 6.

A general unified non-equilibrium model for predicting saturated and subcooled critical two-phase flow rates through short and long tubes

International Nuclear Information System (INIS)

Fraser, D.W.H.; Abdelmessih, A.H.

1995-01-01

A general unified model is developed to predict one-component critical two-phase pipe flow. Modelling of the two-phase flow is accomplished by describing the evolution of the flow between the location of flashing inception and the exit (critical) plane. The model approximates the nonequilibrium phase change process via thermodynamic equilibrium paths. Included are the relative effects of varying the location of flashing inception, pipe geometry, fluid properties and length to diameter ratio. The model predicts that a range of critical mass fluxes exist and is bound by a maximum and minimum value for a given thermodynamic state. This range is more pronounced at lower subcooled stagnation states and can be attributed to the variation in the location of flashing inception. The model is based on the results of an experimental study of the critical two-phase flow of saturated and subcooled water through long tubes. In that study, the location of flashing inception was accurately controlled and adjusted through the use of a new device. The data obtained revealed that for fixed stagnation conditions, the maximum critical mass flux occurred with flashing inception located near the pipe exit; while minimum critical mass fluxes occurred with the flashing front located further upstream. Available data since 1970 for both short and long tubes over a wide range of conditions are compared with the model predictions. This includes test section L/D ratios from 25 to 300 and covers a temperature and pressure range of 110 to 280 degrees C and 0.16 to 6.9 MPa. respectively. The predicted maximum and minimum critical mass fluxes show an excellent agreement with the range observed in the experimental data

A general unified non-equilibrium model for predicting saturated and subcooled critical two-phase flow rates through short and long tubes

Energy Technology Data Exchange (ETDEWEB)

Fraser, D.W.H. [Univ. of British Columbia (Canada); Abdelmessih, A.H. [Univ. of Toronto, Ontario (Canada)

1995-09-01

A general unified model is developed to predict one-component critical two-phase pipe flow. Modelling of the two-phase flow is accomplished by describing the evolution of the flow between the location of flashing inception and the exit (critical) plane. The model approximates the nonequilibrium phase change process via thermodynamic equilibrium paths. Included are the relative effects of varying the location of flashing inception, pipe geometry, fluid properties and length to diameter ratio. The model predicts that a range of critical mass fluxes exist and is bound by a maximum and minimum value for a given thermodynamic state. This range is more pronounced at lower subcooled stagnation states and can be attributed to the variation in the location of flashing inception. The model is based on the results of an experimental study of the critical two-phase flow of saturated and subcooled water through long tubes. In that study, the location of flashing inception was accurately controlled and adjusted through the use of a new device. The data obtained revealed that for fixed stagnation conditions, the maximum critical mass flux occurred with flashing inception located near the pipe exit; while minimum critical mass fluxes occurred with the flashing front located further upstream. Available data since 1970 for both short and long tubes over a wide range of conditions are compared with the model predictions. This includes test section L/D ratios from 25 to 300 and covers a temperature and pressure range of 110 to 280{degrees}C and 0.16 to 6.9 MPa. respectively. The predicted maximum and minimum critical mass fluxes show an excellent agreement with the range observed in the experimental data.

The technique for calculation of equilibrium in heterogeneous systems of the InP-GaP-HCl type

International Nuclear Information System (INIS)

Voronin, V.A.; Prokhorov, V.A.; Goliusov, V.A.; Chuchmarev, S.K.

1983-01-01

Technique for calculation of equilibrium in heterogeneous systems based on A 1 3 B 5 -A 2 3 B 5 solid solutions implying the use of structural-topological models of chemical equilibrium in the investigated systems, is developed. Chemical equilibrium in the InP-GaP-HCl systems is analyzed by means of the suggested technique and the equilibrium composition of the gas phase is calculated

Reflection of processes of non-equilibrium two-phase filtration in oil-saturated hierarchical medium in data of active wave geophysical monitoring

Science.gov (United States)

Hachay, Olga; Khachay, Andrey; Khachay, Oleg

2016-04-01

The processes of oil extraction from deposit are linked with the movement of multi-phase multi-component media, which are characterized by non-equilibrium and non-linear rheological features. The real behavior of layered systems is defined by the complexity of the rheology of moving fluids and the morphology structure of the porous medium, and also by the great variety of interactions between the fluid and the porous medium [Hasanov and Bulgakova, 2003]. It is necessary to take into account these features in order to informatively describe the filtration processes due to the non-linearity, non-equilibrium and heterogeneity that are features of real systems. In this way, new synergetic events can be revealed (namely, a loss of stability when oscillations occur, and the formation of ordered structures). This allows us to suggest new methods for the control and management of complicated natural systems that are constructed on account of these phenomena. Thus the layered system, from which it is necessary to extract the oil, is a complicated dynamical hierarchical system. A comparison is provided of non-equilibrium effects of the influence of independent hydrodynamic and electromagnetic induction on an oil layer and the medium which it surrounds. It is known that by drainage and steeping the hysteresis effect on curves of the relative phase permeability in dependence on the porous medium's water saturation in some cycles of influence (drainage-steep-drainage) is observed. Using the earlier developed 3D method of induction electromagnetic frequency geometric monitoring, we showed the possibility of defining the physical and structural features of a hierarchical oil layer structure and estimating the water saturation from crack inclusions. This effect allows managing the process of drainage and steeping the oil out of the layer by water displacement. An algorithm was constructed for 2D modeling of sound diffraction on a porous fluid-saturated intrusion of a hierarchical

A theoretical analysis of local thermal equilibrium in fibrous materials

Directory of Open Access Journals (Sweden)

Tian Mingwei

2015-01-01

Full Text Available The internal heat exchange between each phase and the Local Thermal Equilibrium (LTE scenarios in multi-phase fibrous materials are considered in this paper. Based on the two-phase heat transfer model, a criterion is proposed to evaluate the LTE condition, using derived characteristic parameters. Furthermore, the LTE situations in isothermal/adiabatic boundary cases with two different heat sources (constant heat flux and constant temperature are assessed as special transient cases to test the proposed criterion system, and the influence of such different cases on their LTE status are elucidated. In addition, it is demonstrated that even the convective boundary problems can be generally estimated using this approach. Finally, effects on LTE of the material properties (thermal conductivity, volumetric heat capacity of each phase, sample porosity and pore hydraulic radius are investigated, illustrated and discussed in our study.

Finite-deformation phase-field chemomechanics for multiphase, multicomponent solids

Science.gov (United States)

Svendsen, Bob; Shanthraj, Pratheek; Raabe, Dierk

2018-03-01

The purpose of this work is the development of a framework for the formulation of geometrically non-linear inelastic chemomechanical models for a mixture of multiple chemical components diffusing among multiple transforming solid phases. The focus here is on general model formulation. No specific model or application is pursued in this work. To this end, basic balance and constitutive relations from non-equilibrium thermodynamics and continuum mixture theory are combined with a phase-field-based description of multicomponent solid phases and their interfaces. Solid phase modeling is based in particular on a chemomechanical free energy and stress relaxation via the evolution of phase-specific concentration fields, order-parameter fields (e.g., related to chemical ordering, structural ordering, or defects), and local internal variables. At the mixture level, differences or contrasts in phase composition and phase local deformation in phase interface regions are treated as mixture internal variables. In this context, various phase interface models are considered. In the equilibrium limit, phase contrasts in composition and local deformation in the phase interface region are determined via bulk energy minimization. On the chemical side, the equilibrium limit of the current model formulation reduces to a multicomponent, multiphase, generalization of existing two-phase binary alloy interface equilibrium conditions (e.g., KKS). On the mechanical side, the equilibrium limit of one interface model considered represents a multiphase generalization of Reuss-Sachs conditions from mechanical homogenization theory. Analogously, other interface models considered represent generalizations of interface equilibrium conditions consistent with laminate and sharp-interface theory. In the last part of the work, selected existing models are formulated within the current framework as special cases and discussed in detail.

Heterogeneous equilibrium in mplybdenum-iodine system

International Nuclear Information System (INIS)

Klinkova, L.A.

1983-01-01

Heterogeneous equilibrium in the Mo-J system is studied to reveal regions of existence of molybdenum iodides, is studied. The investigation is performed for atomic ratio I/Mo=0.02-7.5 in the temperature range of 300-1370 K using methods of thermographic, X-ray phase, chemical and optical analyses of phases quenched after isothermal annealing. It is shown that higher molybdenum iodides (Mo1 4 , MoJ 5 , MoJ 6 ) are thermally unstable compounds and exist in the Mo-J system at low temperatures (360-490 K). Above 470 K higher iodides dissociate up to molybdenum triiodide. MoJ 3 under the pressure of iodine vapors is stable up to 970 K. Molybdenum diiodide is the product of triiodide decomposition and forms in the Mo-J system in the 700-1270 K range. At the J/Mo>>3 ratio the product of triiodide decomposition is MoJsub(2.87) which is thermally unstable up to 570 K, while in iodine atmosphere - up to 1170 K

Experimental measurement and prediction of (liquid + liquid + liquid) equilibrium for the system (n-hexadecane + water + triacetin)

International Nuclear Information System (INIS)

Revellame, Emmanuel D.; Holmes, William E.; Hernandez, Rafael; French, W. Todd; Forks, Allison; Ashe, Taylor; Estévez, L. Antonio

2016-01-01

Highlights: • Phase diagram for the system n-hexadecane + water + triacetin was established at T = 296.15 K and atmospheric pressure (0.1 MPa). • Both NRTL and UNIQUAC activity coefficient model adequately predicts the LLLE of the ternary system. • The phase equilibrium of the system is predominantly dictated by enthalpic contributions to the activity coefficient. - Abstract: The phase diagram for the ternary system containing (n-hexadecane + water + triacetin) was obtained experimentally at T = 296.15 K and ambient pressure. Results show that this system is of Type 3 according to the Treybal classification of ternary system. NRTL and UNIQUAC interaction parameters were calculated from binary phase equilibrium values and were used to predict the (liquid + liquid + liquid) equilibrium (LLLE) region. Results indicated that both NRTL and UNIQUAC could predict the LLLE region of the system with similar precision as indicated by the comparable standard deviations. This indicates that the enthalpic contribution to the activity coefficient is predominant and entropic contributions can be neglected.

Modeling and numerical study of two phase flow

International Nuclear Information System (INIS)

Champmartin, A.

2011-01-01

This thesis describes the modelization and the simulation of two-phase systems composed of droplets moving in a gas. The two phases interact with each other and the type of model to consider directly depends on the type of simulations targeted. In the first part, the two phases are considered as fluid and are described using a mixture model with a drift relation (to be able to follow the relative velocity between the two phases and take into account two velocities), the two-phase flows are assumed at the equilibrium in temperature and pressure. This part of the manuscript consists of the derivation of the equations, writing a numerical scheme associated with this set of equations, a study of this scheme and simulations. A mathematical study of this model (hyperbolicity in a simplified framework, linear stability analysis of the system around a steady state) was conducted in a frame where the gas is assumed baro-tropic. The second part is devoted to the modelization of the effect of inelastic collisions on the particles when the time of the simulation is shorter and the droplets can no longer be seen as a fluid. We introduce a model of inelastic collisions for droplets in a spray, leading to a specific Boltzmann kernel. Then, we build caricatures of this kernel of BGK type, in which the behavior of the first moments of the solution of the Boltzmann equation (that is mass, momentum, directional temperatures, variance of the internal energy) are mimicked. The quality of these caricatures is tested numerically at the end. (author) [fr

Isobaric vapor–liquid–liquid–solid equilibrium of the water + NaCl + 1-butanol system at 101.3 kPa

International Nuclear Information System (INIS)

Garcia-Cano, Jorge; Gomis, Vicente; Asensi, Juan Carlos; Saquete, Maria Dolores; Font, Alicia

2016-01-01

Highlights: • Vapor–liquid–liquid and vapor–liquid equilibrium data are determined. • Vapor–liquid–solid and vapor–liquid–liquid–solid equilibrium data are determined. • Results are compared with literature data. • The influence of salt on water + 1-butanol equilibria is studied. • The influence of temperature is also studied. - Abstract: A mixture of water + NaCl + 1-butanol at 101.3 kPa is studied in order to determine the influence of salt on its experimental vapor–liquid–liquid–solid equilibrium. A detailed analysis of the evolution with temperature of the different equilibrium regions is carried out. The study is conducted at a constant pressure of 101.3 kPa in a recirculating still that has been modified by our research group. The changes in the 1-butanol/water composition ratio in the vapor phase that are provoked by the salt are studied as a function of equilibrium region. In addition, the mutual solubility of 1-butanol and water is assessed in the liquid–liquid and solid–liquid regions.

Phase equilibrium data and thermodynamic modeling of the system (CO2 + biodiesel + methanol) at high pressures

International Nuclear Information System (INIS)

Pinto, Leandro F.; Segalen da Silva, Diogo Italo; Rosa da Silva, Fabiano; Ramos, Luiz P.; Ndiaye, Papa M.; Corazza, Marcos L.

2012-01-01

Highlights: → We measured phase behavior for the system involving {CO 2 + biodiesel + methanol}. → The saturation pressures were obtained using a variable-volume view cell. → The experimental data were modeled using PR-vdW2 and PR-WS equations of state. - Abstract: The main objective of this work was to investigate the high pressure phase behavior of the binary systems {CO 2 (1) + methanol(2)} and {CO 2 (1) + soybean methyl esters (biodiesel)(2)} and the ternary system {CO 2 (1) + biodiesel(2) + methanol(3)} were determined. Biodiesel was produced from soybean oil, purified, characterized and used in this work. The static synthetic method, using a variable-volume view cell, was employed to obtain the experimental data in the temperature range of (303.15 to 343.15) K and pressures up to 21 MPa. The mole fractions of carbon dioxide were varied according to the systems as follows: (0.2383 to 0.8666) for the binary system {CO 2 (1) + methanol(2)}; (0.4201 to 0.9931) for the binary system {CO 2 (1) + biodiesel(2)}; (0.4864 to 0.9767) for the ternary system {CO 2 (1) + biodiesel(2) + methanol(3)} with a biodiesel to methanol molar ratio of (1:3); and (0.3732 to 0.9630) for the system {CO 2 + biodiesel + methanol} with a biodiesel to methanol molar ratio of (8:1). For these systems, (vapor + liquid), (liquid + liquid), (vapor + liquid + liquid) transitions were observed. The phase equilibrium data obtained for the systems were modeled using the Peng-Robinson equation of state with the classical van der Waals (PR-vdW2) and Wong-Sandler (PR-WS) mixing rules. Both thermodynamic models were able to satisfactorily correlate the phase behavior of the systems investigated and the PR-WS presented the best performance.

Study of secular equilibrium reinstatement on UO2 pellets manufactured by AUC route

International Nuclear Information System (INIS)

Carnaval, João Paulo R.; Beltran, Dalton J.M.C.; Oliveira, Carlos A.

2017-01-01

The fuel assemblies manufactured by INB for Angra-1 power plant has axial blanket fuel rods which must be inspected due the columns formed by different enrichment pellets. The equipment used for inspection is built with a group of BGO scintillators detectors which measurement principle is based on the absorption of gamma rays emitted from Uranium decay. The commercial grade UF 6 used by INB is stored into cylinders type 30B. The uranium inside these cylinders is in secular equilibrium before the processing. It has been found that the AUC route causes the loss of that equilibrium because the UF 6 is volatilized from the cylinder and the uranium daughters remain in the container. As AUC is converted to powder and pellets, the secular equilibrium is restored through time. The purpose of this work is to present a study of the secular equilibrium reinstatement on UO 2 pellets manufactured by AUC route before being inspected on Rod Scanner. (author)

Phase decomposition and morphology characteristic in thermal aging Fe–Cr alloys under applied strain: A phase-field simulation

International Nuclear Information System (INIS)

Li Yongsheng; Zhu Hao; Zhang Lei; Cheng Xiaoling

2012-01-01

Highlights: ► Effects of variation mobility and applied strain on phase decomposition of Fe–Cr alloy were studied. ► Rate of phase decomposition rises as aging temperature and concentration increase. ► Phase transformation mechanism affects the volume fraction of equilibrium phase. ► Elongate morphology is intensified at higher aging temperature under applied strain. - Abstract: The phase decomposition and morphology evolution in thermal aging Fe–Cr alloys were investigated using the phase field method. In the simulation, the effects of atomic mobility, applied strain, alloy concentration and aging temperature were studied. The simulation results show that the rate of phase decomposition is influenced by the aging temperature and the alloy concentration, the equilibrium volume fractions (V f e ) of Cr-rich phase increases as aging temperature rises for the alloys of lower concentration, and the V f e decreases for the alloys with higher concentration. Under the applied strain, the orientation of Cr-rich phase is intensified as the aging temperature rises, and the stripe morphology is formed for the middle concentration alloys. The simulation results are helpful for understanding the phase decomposition in Fe–Cr alloys and the designing of duplex stainless steels working at high temperature.

Adsorption dynamics and equilibrium studies of Zn (II) onto chitosan

Indian Academy of Sciences (India)

Unknown

Adsorption dynamics and equilibrium studies of Zn (II) onto chitosan. G KARTHIKEYAN*, K ANBALAGAN and N MUTHULAKSHMI ANDAL. Department of Chemistry, Gandhigram Rural Institute – Deemed University, Gandhigram 624 302, India e-mail: drg_karthikeyan@rediffmail.com. MS received 3 June 2003; revised 12 ...

The equilibrium diagram and some properties of alloys Gd5Sb3-Tb5Sb3 system

International Nuclear Information System (INIS)

Azizov, Yu.S.; Abulkhaev, V.D.; Ganiev, I.N.

2001-01-01

The purpose of present work is investigation equilibrium diagram of Gd 5 Sb 3 -Tb 5 Sb 3 system in total range of concentrations. Equilibrium diagram of Gd 5 Sb 3 -Tb 5 Sb 3 system investigated by methods of difference-thermal, roentgen-phase and metallographic analyses. For the first time on the base of difference-thermal, roentgen-phase and metallographic analyses was formed the equilibrium diagram of Gd 5 Sb 3 -Tb 5 Sb 3 system. Was determined the cristal-chemical parameters of solid solutions with general formula Gd x Tb 5 - x Sb 3

Reaction of plutonium with water kinetic and equilibrium behavior of binary and ternary phases in the Pu + O + H system

International Nuclear Information System (INIS)

Haschke, J.M.; Hodges, A.E. III; Bixby, G.E.; Lucas, R.L.

1983-01-01

The kinetic and equilibrium behavior of the Pu + O + H system has been studied by measuring the production of hydrogen gas formed by a sequence of hydrolysis reactions. The kinetic dependence of the Pu + H 2 O reaction on salt concentration and temperature has been defined. The metal is quantitatively converted to a fine black powder which has been identified as plutonium monoxide monohydride, PuOH. Other hydrolysis products formed in aqueous media include a second oxide hydride, Pu 7 O 9 H 3 , and the oxides Pu 2 O 3 , Pu 7 O 12 , Pu 9 O 16 , Pu 10 O 18 , Pu 12 O 22 , and PuO 2 . Thermal decomposition products of PuOH include Pu 2 O 2 H and PuO. A tentative phase diagram for Pu + O + H is presented and structural relationships of the oxide hydrides and oxides are discussed. 10 figures, 5 tables

Models of direct reactions and quantum pre-equilibrium for nucleon scattering on spherical nuclei

International Nuclear Information System (INIS)

Dupuis, M.

2006-01-01

When a nucleon collides with a target nucleus, several reactions may occur: elastic and inelastic scatterings, charge exchange... In order to describe these reactions, different models are involved: the direct reactions, pre-equilibrium and compound nucleus models. Our goal is to study, within a quantum framework and without any adjustable parameter, the direct and pre-equilibrium reactions for nucleons scatterings off double closed-shell nuclei. We first consider direct reactions: we are studying nucleon scattering with the Melbourne G-matrix, which represents the interaction between the projectile and one target nucleon, and with random phase approximation (RPA) wave functions which describe all target states. This is a fully microscopic approach since no adjustable parameters are involved. A second part is dedicated to the study of nucleon inelastic scattering for large energy transfer which necessarily involves the pre-equilibrium mechanism. Several models have been developed in the past to deal with pre-equilibrium. They start from the Born expansion of the transition amplitude which is associated to the inelastic process and they use several approximations which have not yet been tested. We have achieved some comparisons between second order cross sections which have been calculated with and without these approximations. Our results allow us to criticize some of these approximations and give several directions to improve the quantum pre-equilibrium models. (author)

Phase equilibria in chemical reactive fluid mixtures

International Nuclear Information System (INIS)

Maurer, Gerd

2011-01-01

Downstream processing is a major part of nearly all processes in the chemical industries. Most separation processes in the chemical (and related) industries for fluid mixtures are based on phase equilibrium phenomena. The majority of separation processes can be modelled assuming that chemical reactions are of no (or very minor) importance, i.e., assuming that the overall speciation remains unchanged during a separation process. However, there are also a large number of industrially important processes where the thermodynamic properties are influenced by chemical reactions. The phase equilibrium of chemical reactive mixtures has been a major research area of the author's group over nearly 40 years. In this contribution, three examples from that research are discussed. The first example deals with the vapour phase dimerisation of carboxylic acids and its consequences on phase equilibrium phenomena and phase equilibrium predictions. The second example deals with the solubility of sour gases (e.g., carbon dioxide and sulfur dioxide) in aqueous solutions of ammonia. That topic has been of interest for many years, e.g., in relation with the gasification and liquefaction of coal and, more recently, with the removal of carbon dioxide from flue gas in the 'chilled ammonia process'. The third example deals with phase equilibrium phenomena in aqueous solutions of polyelectrolytes. It deals with the phenomenon of 'counter ion condensation' and methods to model the Gibbs free energy of such solutions.

A Local Probe for Universal Non-equilibrium Dynamics

Science.gov (United States)

2015-06-01

shown are polarizing beam splitters . About 700µW are superimposed with a reference laser on a glass plate and coupled into an optical fiber to detect...A Local Probe for Universal Non -equilibrium Dynamics We report on the results obtained across a nine-month ARO-sponsored project, whose purpose was...to implement a local probe for a gas of ultracold atoms. We used a phase plate with a spiral phase gradient to create a hollow-core laser beam . This

Phase behavior of methane hydrate in silica sand

International Nuclear Information System (INIS)

Sun, Shi-Cai; Liu, Chang-Ling; Ye, Yu-Guang; Liu, Yu-Feng

2014-01-01

Highlights: • Hydrate p-T trace in coarse-grained sediment is consistent with that in bulk water. • Fine-grained sediment affects hydrate equilibrium for the depressed water activity. • Hydrate equilibrium in sediment is related to the pore size distribution. • The application of hydrate equilibrium in sediment depends on the actual condition. -- Abstract: Two kinds of silica sand powder with different particle size were used to investigate the phase behavior of methane hydrate bearing sediment. In coarse-grained silica sand, the measured temperature and pressure range was (281.1 to 284.2) K and (5.9 to 7.8) MPa, respectively. In fine-grained silica sand, the measured temperature and pressure range was (281.5 to 289.5) K and (7.3 to 16.0) MPa, respectively. The results show that the effect of coarse-grained silica sand on methane hydrate phase equilibrium can be ignored; however, the effect of fine-grained silica sand on methane hydrate phase equilibrium is significant, which is attributed to the depression of water activity caused by the hydrophilicity and negatively charged characteristic of silica particle as well as the pore capillary pressure. Besides, the analysis of experimental results using the Gibbs–Thomson equation shows that methane hydrate phase equilibrium is related to the pore size distribution of silica sand. Consequently, for the correct application of phase equilibrium data of hydrate bearing sediment, the geological condition and engineering requirement should be taken into consideration in gas production, resource evaluation, etc

The Conceptual Change Approach to Teaching Chemical Equilibrium

Science.gov (United States)

Canpolat, Nurtac; Pinarbasi, Tacettin; Bayrakceken, Samih; Geban, Omer

2006-01-01

This study investigates the effect of a conceptual change approach over traditional instruction on students' understanding of chemical equilibrium concepts (e.g. dynamic nature of equilibrium, definition of equilibrium constant, heterogeneous equilibrium, qualitative interpreting of equilibrium constant, changing the reaction conditions). This…

Density Functional Theory for Phase-Ordering Transitions

Energy Technology Data Exchange (ETDEWEB)

Wu, Jianzhong [Univ. of California, Riverside, CA (United States)

2016-03-30

Colloids display astonishing structural and dynamic properties that can be dramatically altered by modest changes in the solution condition or an external field. This complex behavior stems from a subtle balance of colloidal forces and intriguing mesoscopic and macroscopic phase transitions that are sensitive to the processing conditions and the dispersing environment. Whereas the knowledge on the microscopic structure and phase behavior of colloidal systems at equilibrium is now well-advanced, quantitative predictions of the dynamic properties and the kinetics of phase-ordering transitions in colloids are not always realized. Many important mesoscopic and off-equilibrium colloidal states remain poorly understood. The proposed research aims to develop a new, unifying approach to describe colloidal dynamics and the kinetics of phase-ordering transitions based on accomplishments from previous work for the equilibrium properties of both uniform and inhomogeneous systems and on novel concepts from the state-of-the-art dynamic density functional theory. In addition to theoretical developments, computational research is designed to address a number of fundamental questions on phase-ordering transitions in colloids, in particular those pertinent to a competition of the dynamic pathways leading to various mesoscopic structures, off-equilibrium states, and crystalline phases. By providing a generic theoretical framework to describe equilibrium, metastable as well as non-ergodic phase transitions concurrent with the colloidal self-assembly processes, accomplishments from this work will have major impacts on both fundamental research and technological applications.

Examples of equilibrium and non-equilibrium behavior in evolutionary systems

Science.gov (United States)

Soulier, Arne

With this thesis, we want to shed some light into the darkness of our understanding of simply defined statistical mechanics systems and the surprisingly complex dynamical behavior they exhibit. We will do so by presenting in turn one equilibrium and then one non-equilibrium system with evolutionary dynamics. In part 1, we will present the seceder-model, a newly developed system that cannot equilibrate. We will then study several properties of the system and obtain an idea of the richness of the dynamics of the seceder model, which is particular impressive given the minimal amount of modeling necessary in its setup. In part 2, we will present extensions to the directed polymer in random media problem on a hypercube and its connection to the Eigen model of evolution. Our main interest will be the influence of time-dependent and time-independent changes in the fitness landscape viewed by an evolving population. This part contains the equilibrium dynamics. The stochastic models and the topic of evolution and non-equilibrium in general will allow us to point out similarities to the various lines of thought in game theory.

X-ray scattering studies of non-equilibrium ordering processes

International Nuclear Information System (INIS)

Nagler, S.E.

1990-01-01

We report on the progress of our project entitled ''X-ray Scattering of Non-Equilibrium Ordering Processes.'' During the past year we have made the first synchrotron measurements of ordering in Cu 3 Au have revealed the presence of an intermediate, non-equilibrium ordered state. Preliminary work involving x-ray magnetic scattering has been carried out. Work is continuing in these areas as well as on related problems. 5 refs

Adsorption of saturated fatty acid in urea complexation: Kinetics and equilibrium studies

Science.gov (United States)

Setyawardhani, Dwi Ardiana; Sulistyo, Hary; Sediawan, Wahyudi Budi; Fahrurrozi, Mohammad

2018-02-01

Urea complexation is fractionation process for concentrating poly-unsaturated fatty acids (PUFAs) from vegetable oil or animal fats. For process design and optimization in commercial industries, it is necessary to provide kinetics and equilibrium data. Urea inclusion compounds (UICs) as the product is a unique complex form which one molecule (guest) is enclosed within another molecule (host). In urea complexation, the guest-host bonding exists between saturated fatty acids (SFAs) and crystalline urea. This research studied the complexation is analogous to an adsorption process. The Batch adsorption process was developed to obtain the experimental data. The ethanolic urea solution was mixed with SFA in certain compositions and adsorption times. The mixture was heated until it formed homogenous and clear solution, then it cooled very slowly until the first numerous crystal appeared. Adsorption times for the kinetic data were determined since the crystal formed. The temperature was maintained constant at room temperature. Experimental sets of data were observed with adsorption kinetics and equilibrium models. High concentration of saturated fatty acid (SFA) was used to represent adsorption kinetics and equilibrium parameters. Kinetic data were examined with pseudo first-order, pseudo second-order and intra particle diffusion models. Linier, Freundlich and Langmuir isotherm were used to study the equilibrium model of this adsorption. The experimental data showed that SFA adsorption in urea crystal followed pseudo second-order model. The compatibility of the data with Langmuir isotherm showed that urea complexation was a monolayer adsorption.

450 {sup o}C isothermal section of the Fe-Zn-Si ternary phase diagram

Energy Technology Data Exchange (ETDEWEB)

Su, Xuping [Inst. of Materials Research, School of Mechanical Engineering, Xiangtan Univ., Xiangtan, Hunan (China); Univ. of Toronto, Dept. of Materials Science and Engineering, Toronto, Ontario (Canada); Tang, Nai-Yong [Cominco Ltd., Product Technology Centre, Mississauga, Ontario (Canada); Toguri, J.M. [Univ. of Toronto, Dept. of Materials Science and Engineering, Toronto, Ontario (Canada)

2001-07-01

The 450 {sup o}C isothermal section of the Fe-Zn-Si ternary phase diagram has been determined experimentally using optical microscopy, scanning electron microscopy (SEM) coupled with energy dispersive X-ray spectroscopy (EDS) and X-ray diffractometry. The focus of the work has been concentrated on the Zn-rich corner which is relevant to general galvanizing. The present study has confirmed the existence of the equilibrium state between the liquid, the {zeta} phase and the FeSi phase. This three phase equilibrium state prevents the equilibrium between the liquid and the {delta} phase suggested by some researchers. Experimental results indicate that Si solubility in all four binary Zn-Fe compounds is limited. The Fe solubility in molten Zn was found to decrease with increasing Si content in the melt. The liquid phase boundary was determined using a model based phenomenological approach. (author)

New lipid family that forms inverted cubic phases in equilibrium with excess water: molecular structure-aqueous phase structure relationship for lipids with 5,9,13,17-tetramethyloctadecyl and 5,9,13,17-tetramethyloctadecanoyl chains.

Science.gov (United States)

Yamashita, Jun; Shiono, Manzo; Hato, Masakatsu

2008-10-02

With a view to discovering a new family of lipids that form inverted cubic phases, the aqueous phase behavior of a series of lipids with isoprenoid-type hydrophobic chains has been examined over a temperature range from -40 to 65 degrees C by using optical microscopy, DSC (differential scanning calorimetry), and SAXS (small-angle X-ray scattering) techniques. The lipids examined are those with 5,9,13,17-tetramethyloctadecyl and 5,9,13,17-tetramethyloctadecanoyl chains linked to a series of headgroups, that is, erythritol, pentaerythritol, xylose, and glucose. All of the lipid/water systems displayed a "water + liquid crystalline phase" two-phase coexistence state when sufficiently diluted. The aqueous phase structures of the most diluted liquid crystalline phases in equilibrium with excess water depend both on the lipid molecular structure and on the temperature. Given an isoprenoid chain, the preferred phase consistently follows a phase sequence of an H II (an inverted hexagonal phase) to a Q II (an inverted bicontinuous cubic phase) to an L alpha (a lamellar phase) as A* (cross-section area of the headgroup) increases. For a given lipid/water system, the phase sequence observed as the temperature increases is L alpha to Q II to H II. The present study allowed us to find four cubic phase-forming lipid species, PEOC 18+4 [mono- O-(5,9,13,17-tetramethyloctadecyl)pentaerythritol], beta-XylOC 18+4 [1- O-(5,9,13,17-tetramethyloctadecyl)-beta- d-xylopyranoside], EROCOC 17+4 [1- O-(5,9,13,17-tetramethyloctadecanoyl)erythritol], and PEOCOC 17+4 [mono- O-(5,9,13,17-tetramethyloctadecanoyl)pentaerythritol]. The values of T K (hydrated solid-liquid crystalline phase transition temperature) of the cubic phase-forming lipids are all below 0 degrees C. Quantitative analyses of the lipid molecular structure-aqueous phase structure relationship in terms of the experimentally evaluated "surfactant parameter" allow us to rationally select an optimum combination of hydrophilic

Direct transition from a stable equilibrium to quasiperiodicity in non-smooth systems

DEFF Research Database (Denmark)

Zhusubaliyev, Z.T.; Mosekilde, Erik

2008-01-01

The purpose of this Letter is to show how a border-collision bifurcation in a piecewise-smooth dynamical system can produce a direct transition from a stable equilibrium point to a two-dimensional invariant torus. Considering a system of nonautonomous differential equations describing the behavior...... of a power electronic DC/DC converter, we first determine the chart of dynamical modes and show that there is a region of parameter space in which the system has a single stable equilibrium point. Under variation of the parameters, this equilibrium may collide with a discontinuity boundary between two smooth...... regions in phase space. When this happens, one can observe a number of different bifurcation scenarios. One scenario is the continuous transformation of the stable equilibrium into a stable period-1 cycle. Another is the transformation of the stable equilibrium into an unstable period-1 cycle with complex...

Equilibrium and kinetics studies of metal ion adsorption on dyed ...

African Journals Online (AJOL)

Batch equilibration studies were conducted to determine the nature of adsorption of Zn (II) and Cu (II) onto dyed coconut pollens. The nature of adsorption of metal ions was explained using the Langmuir equation. The calculated values of equilibrium parameter indicated favourable adsorption by the adsorbents. Also the ...

Non-equilibrium flow and sediment transport distribution over mobile river dunes

Science.gov (United States)

Hoitink, T.; Naqshband, S.; McElroy, B. J.

2017-12-01

Flow and sediment transport are key processes in the morphodynamics of river dunes. During floods in several rivers (e.g., the Elkhorn, Missouri, Niobrara, and Rio Grande), dunes are observed to grow rapidly as flow strength increases, undergoing an unstable transition regime, after which they are washed out in what is called upper stage plane bed. This morphological evolution of dunes to upper stage plane bed is the strongest bed-form adjustment during non-equilibrium flows and is associated with a significant change in hydraulic roughness and water levels. Detailed experimental investigations, however, have mostly focused on fixed dunes limited to equilibrium flow and bed conditions that are rare in natural channels. Our understanding of the underlying sedimentary processes that result into the washing out of dunes is therefore very limited. In the present study, using the Acoustic Concentration and Velocity Profiler (ACVP), we were able to quantify flow structure and sediment transport distribution over mobile non-equilibrium dunes. Under these non-equilibrium flow conditions average dune heights were decreasing while dune lengths were increasing. Preliminary results suggest that this morphological behaviour is due to a positive phase lag between sediment transport maximum and topographic maximum leading to a larger erosion on the dune stoss side compared to deposition on dune lee side.

Generalized definitions of phase transitions

International Nuclear Information System (INIS)

Chomaz, Ph.; Gulminelli, F.

2001-09-01

We define a first order phase transition as a bimodality of the event distribution in the space of observations and we show that this is equivalent to a curvature anomaly of the thermodynamical potential and that it implies the Yang Lee behavior of the zeros of the partition sum. Moreover, it allows to study phase transitions out of equilibrium. (authors)

MOLECULAR SIMULATION OF THE VAPOR-LIQUID EQUILIBRIUM OF N2-NC5 MIXTURE BY MONTE CARLO SIMULATIONS

Directory of Open Access Journals (Sweden)

Florianne Castillo-Borja

2013-12-01

Full Text Available ABSTRACT This study used Monte Carlo simulations in the Gibbs ensemble to describe the liquid-vapor phase equilibrium of nitrogen-n-pentane system for three isotherms. The study analyzed a wide range of pressures ranging up to 25 MPa. The system was modeled using the intermolecular potential Galassi-Tildesley for nitrogen and SKS for n-pentane. Results were compared against experimental data. Far from the critical point region, analyzed models reproduce favorably shape of the curve of phase equilibrium and in the vicinity of the critical point, results tend to move away from the experimental behavior. Critical points were determined (pressure, density and composition for the three isotherms using an extrapolation method based on scaling laws, with satisfactory results. Calculated coexistence curves are adequate even if the models analyzed do not contain optimized binary interaction parameters .

Non equilibrium atomic processes and plasma spectroscopy

International Nuclear Information System (INIS)

Kato, Takako

2003-01-01

Along with the technical progress in plasma spectroscopy, non equilibrium ionization processes have been recently observed. We study non local thermodynamic equilibrium and non ionization equilibrium for various kinds of plasmas. Specifically we discuss non equilibrium atomic processes in magnetically confined plasmas, solar flares and laser produced plasmas using a collisional radiative model based on plasma spectroscopic data. (author)

Anisotropic colloids: bulk phase behavior and equilibrium sedimentation

NARCIS (Netherlands)

Marechal, M.A.T.

2009-01-01

This thesis focuses on the phase behavior of anisotropically shaped (i.e. non-spherical) colloids using computer simulations. Only hard-core interactions between the colloids are taken into account to investigate the effects of shape alone. The bulk phase behavior of three different shapes of

Equilibrium statistical mechanics

CERN Document Server

Mayer, J E

1968-01-01

The International Encyclopedia of Physical Chemistry and Chemical Physics, Volume 1: Equilibrium Statistical Mechanics covers the fundamental principles and the development of theoretical aspects of equilibrium statistical mechanics. Statistical mechanical is the study of the connection between the macroscopic behavior of bulk matter and the microscopic properties of its constituent atoms and molecules. This book contains eight chapters, and begins with a presentation of the master equation used for the calculation of the fundamental thermodynamic functions. The succeeding chapters highlight t

Phase transitions and baryogenesis from decays

Science.gov (United States)

Shuve, Brian; Tamarit, Carlos

2017-10-01

We study scenarios in which the baryon asymmetry is generated from the decay of a particle whose mass originates from the spontaneous breakdown of a symmetry. This is realized in many models, including low-scale leptogenesis and theories with classical scale invariance. Symmetry breaking in the early universe proceeds through a phase transition that gives the parent particle a time-dependent mass, which provides an additional departure from thermal equilibrium that could modify the efficiency of baryogenesis from out-of-equilibrium decays. We characterize the effects of various types of phase transitions and show that an enhancement in the baryon asymmetry from decays is possible if the phase transition is of the second order, although such models are typically fine-tuned. We also stress the role of new annihilation modes that deplete the parent particle abundance in models realizing such a phase transition, reducing the efficacy of baryogenesis. A proper treatment of baryogenesis in such models therefore requires the inclusion of the effects we study in this paper.

Equilibrium flavor dynamics during the cosmic confinement transition

International Nuclear Information System (INIS)

Kaempfer, B.

1988-10-01

The dynamics of the flavor composition of strongly interacting matter during the cosmic confinement transition is followed up in a simplified thermodynamical model. Relying on thermal, mechanical and chemical equilibrium the strangeness fraction of strongly interacting matter is analyzed. Due to equilibrium with respect to ΔS=0 and ΔS=1 weak interactions the relations between different flavors depend strongly on the poorly known lepton excess. In a universe where the lepton (antilepton) excess is in the same order of magnitude as the baryon excess, the strange quark abundancies are suppressed (enhanced). In the hadron phase the strange baryons carry up to a half of the baryon excess. (author) 22 refs.; 9 figs

Entropy and baryon number conservation in the deconfinement phase transition

International Nuclear Information System (INIS)

Leonidov, A.; Redlich, K.; Satz, H.; Suhonen, E.; Weber, G.

1994-01-01

The conservation of entropy and baryon number in the deconfinement phase transition is studied in the framework of the bag model. In the standard construction of the equilibrium phase transition from a quark-gluon plasma into a hadron gas a subsequent dilution and reheating of the system on the phase boundary is necessary to preserve the entropy and baryon number conservation. We propose modifying the bag pressure to depend explicitly on temperature and baryon chemical potential. It is shown that this modification is sufficient to construct a model in agreement with the Gibbs equilibrium criteria for a phase transition, while simultaneously assuring entropy and baryon number conservation on the phase boundary. Within this model the quark-gluon plasma hadronizes at a fixed temperature and chemical potential

Investigation on the formation of a third phase in the extraction of Pu(IV) nitrate with tributyl phosphate

International Nuclear Information System (INIS)

Yu Enjiang; Liu Liming; Huang Huaian

1986-01-01

The formation of a third phase is studied in the system Pu(IV) nitratenitric acid-TBP-alkane diluent (or kerosine). The maximum concentration (solubility, S Pu ) of Pu(IV) in the equilibrium organic phase at which still no third phase is formed is measured as a function of the nitric acid concentration in the equilibrium aqueous phase C H , the temperature, and the molecular size of n-alkane duluent. Results show that maxima of S Pu at 6 to 7 M nitric acid are observed at 17 deg C, 26 deg C and 35 deg C while not at 40 deg C. Minima on the S Pu vs. C H curves at 0.5 to 2 M mitric acid have been observed at 17 deg C and 26 deg C. It is found that the molecular size of n-alkane diluents has a very pronounced effect on S Pu . The effect of aqueous equilibrium Pu(IV) concentration on the formation of a third phase is investigated, when the equilibrium HNO 3 concentration is 3.5 M. It is shown that the plutonium concentration of the third phase is increased with increasing aqueous equilibrium Pu(IV) concentration. The effect of the addition of lauryl alcohol on the S Pu is preliminarily studied

Application of constrained equilibrium thermodynamics to irradiated alloy systems

Science.gov (United States)

Holloway, James Paul; Stubbins, James F.

1984-05-01

Equilibrium thermodynamics are applied to systems with an excess of point defects to calculate the relative stability of phases. It is possible to model systems with supersaturation levels of vacancies and interstitials, such as those found under irradiation. The calculations reveal the extent to which phase compositional boundaries could shift when one phase or both in a two phase system contain an excess of point defects. Phase boundary shifts in the Ni-Si, Fe-Ni, Ni-Cr, and Fe-Cr systems are examined as a function of the number of excess defects in each phase. It is also found that the critical temperature of the sigma phase in the Fe-Cr system and the fcc-bcc transition in the Fe-Ni are sensitive to excess defect concentrations. These results may apply to local irradiation-induced phase transformations in the presence of solute segregation.

Fate of polychlorinated biphenyls in a contaminated lake ecosystem: Combining equilibrium passive sampling of sediment and water with total concentration measurements of biota

DEFF Research Database (Denmark)

Mäenpää, Kimmo; Leppänen, Matti T.; Figueiredo, Kaisa

2015-01-01

Equilibrium sampling devices can be applied to study and monitor the exposure and fate of hydrophobic organic chemicals on a thermodynamic basis. They can be used to determine freely dissolved concentrations and chemical activity ratios and to predict equilibrium partitioning concentrations...... of hydrophobic organic chemicals in biota lipids. The authors' aim was to assess the equilibrium status of polychlorinated biphenyls (PCBs) in a contaminated lake ecosystem and along its discharge course using equilibrium sampling devices for measurements in sediment and water and by also analyzing biota....... The authors used equilibrium sampling devices (silicone rubber and polyethylene [PE]) to determine freely dissolved concentrations and chemical activities of PCBs in the water column and sediment porewater and calculated for both phases the corresponding equilibrium concentrations and chemical activities...

Amplitude oscillations in a non-equilibrium polariton condensate

Science.gov (United States)

Brierley, Richard; Littlewood, Peter; Eastham, Paul

2011-03-01

Like cold atomic gases, semiconductor nanostructures provide new opportunities for exploring non-equilibrium quantum dynamics. In semiconductor microcavities the strong coupling between trapped photons and excitons produces new quasiparticles, polaritons, which can undergo Bose-Einstein condensation. Quantum quenches can be realised by rapidly creating cold exciton populations with a laser [Eastham and Phillips, PRB 79 165303 (2009)]. The mean field theory of non-equilibrium polariton condensates predicts oscillations in the condensate amplitude due to the excitation of a Higgs mode. These oscillations are the analogs of those predicted in quenched cold atomic gases and may occur in the polariton system after performing a quench or by direct excitation of the amplitude mode. We have studied the stability of these oscillations beyond mean field theory. We show that homogeneous amplitude oscillations are unstable to decay into lower energy phase modes at finite wavevectors, suggesting the onset of chaotic behaviour. The resulting hierarchy of decay processes can be understood by analogy to optical parametric oscillators in microcavities. Polariton systems thus provide an interesting opportunity to study the dynamics of Higgs-like modes in a solid state system.

Phase diagrams of superconducting materials: Metallurgy, fabrication, and applications

International Nuclear Information System (INIS)

Flukiger, R.

1981-01-01

Because a large number of investigations on superconducting material have been made on insufficiently characterized samples, and with temperature phase diagrams which contained serious errors, phase diagrams are studied. It is seen that the variation of critical temperature as a function of chemical composition for a given compound can be used as a supplementary tool in determining composition with greater accuracy. The consequent search for higher critical temperature value in specified materials has led to a new concept in determining high temperature phase diagrams. Most of this paper is devoted to the study of bulk binary, pseudobinary, or ternary superconductors at their equilibrium state. As will be shown in several cases, these data serve as standard values and are of great help in understanding the superconducting behavior in materials produced by non-equilibrium methods, i.e., splat-cooling, thin film preparation by either sputtering, co-evaporation, or CVD, and diffusion processes in multifilamentary composite wires. An example for the departure from thermal equilibrium is the retention of metastable composition by a fast quenching rate

Aqueous two-phase systems of polyoxyethylene lauryl ether and potassium gluconate/potassium oxalate/potassium citrate at different temperature-experimental results and modeling of (liquid + liquid) equilibrium data

International Nuclear Information System (INIS)

Lu, Yang; Hao, Tongfan; Zhou, Yan; Han, Juan; Tan, Zhenjiang; Yan, Yongsheng

2014-01-01

Highlights: • The phase diagrams of POELE10-organic salts ATPSs were determined experimentally. • The experiential equations were used to correlate the binodal data. • The effect of salt on the binodal curve for the studied systems has been discussed. • The LLE data were correlated using the thermodynamic model. -- Abstract: The binodal data for the systems containing the POELE10 and KC 6 H 11 O 7 /K 2 C 2 O 4 /K 3 C 6 H 5 O 7 were determined at the T = (288.15, 298.15, 308.15) K. The three experiential equations were used to fit the binodal data and they achieved the satisfactory fitting effect. The effect of salt type on the phase-seperation ability of salt was studied. It was found that the phase-seperation ability of the salt with the higher valence anion is stronger than that with lower valence anion, namely, the order of the phase-seperation ability for the investigated salts is potassium citrate > potassium oxalate > potassium gluconate, which is also validated by the effective excluded volume (EEV). The (liquid + liquid) equilibrium data for the studied systems were determined and correlated by using the Pitzer–Debye–Hückel equation and Chen-NRTL model along with the Flory–Huggins equation, and good agreement was obtained with using these thermodynamic models

Uranium mineral - groundwater equilibrium at the Palmottu natural analogue study site, Finland

International Nuclear Information System (INIS)

Ahonen, L.; Ruskeeniemi, T.; Blomqvist, R.; Ervanne, H.; Jaakkola, T.

1993-01-01

The redox-potential, pH, chemical composition of fracture waters, and uraninite alteration associated with the Palmottu uranium mineralization (a natural analogue study site for radioactive waste disposal in southwestern Finland), have been studied. The data have been interpreted by means of thermodynamic calculations. The results indicate equilibrium between uraninite, ferric hydroxide and groundwater in the bedrock of the study site. Partially oxidized uraninite (UO 2 .33) and ferric hydroxide are in equilibrium with fresh, slightly acidic and oxidized water type, while primary uraninite is stable with deeper waters that have a higher pH and lower Eh. Measured Eh-pH values of groundwater cluster within a relatively narrow range indicating buffering by heterogenous redox-processes. A good consistency between measured Eh and analyzed uranium oxidation states was observed

First principles modeling of hydrocarbons conversion in non-equilibrium plasma

Energy Technology Data Exchange (ETDEWEB)

Deminsky, M.A.; Strelkova, M.I.; Durov, S.G.; Jivotov, V.K.; Rusanov, V.D.; Potapkin, B.V. [Russian Research Centre Kurchatov Inst., Moscow (Russian Federation)

2001-07-01

Theoretical justification of catalytic activity of non-equilibrium plasma in hydrocarbons conversion process is presented in this paper. The detailed model of highest hydrocarbons conversion includes the gas-phase reactions, chemistry of the growth of polycyclic aromatic hydrocarbons (PAHs), precursor of soot particles formation, neutral, charged clusters and soot particle formation, ion-molecular gas-phase and heterogeneous chemistry. The results of theoretical analysis are compared with experimental results. (authors)

Phase Equilibrium Studies of Savannah River Tanks and Feed Streams for the Salt Waste Processing Facility

Energy Technology Data Exchange (ETDEWEB)

Weber, C.F.

2001-06-19

A chemical equilibrium model is developed and used to evaluate supersaturation of tanks and proposed feed streams to the Salt Waste Processing Facility. The model uses Pitzer's model for activity coefficients and is validated by comparison with a variety of thermodynamic data. The model assesses the supersaturation of 13 tanks at the Savannah River Site (SRS), indicating that small amounts of gibbsite and or aluminosilicate may form. The model is also used to evaluate proposed feed streams to the Salt Waste Processing Facility for 13 years of operation. Results indicate that dilutions using 3-4 M NaOH (about 0.3-0.4 L caustic per kg feed solution) should avoid precipitation and reduce the Na{sup +} ion concentration to 5.6 M.

Adiabatic out-of-equilibrium solutions to the Boltzmann equation in warm inflation

Science.gov (United States)

Bastero-Gil, Mar; Berera, Arjun; Ramos, Rudnei O.; Rosa, João G.

2018-02-01

We show that, in warm inflation, the nearly constant Hubble rate and temperature lead to an adiabatic evolution of the number density of particles interacting with the thermal bath, even if thermal equilibrium cannot be maintained. In this case, the number density is suppressed compared to the equilibrium value but the associated phase-space distribution retains approximately an equilibrium form, with a smaller amplitude and a slightly smaller effective temperature. As an application, we explicitly construct a baryogenesis mechanism during warm inflation based on the out-of-equilibrium decay of particles in such an adiabatically evolving state. We show that this generically leads to small baryon isocurvature perturbations, within the bounds set by the Planck satellite. These are correlated with the main adiabatic curvature perturbations but exhibit a distinct spectral index, which may constitute a smoking gun for baryogenesis during warm inflation. Finally, we discuss the prospects for other applications of adiabatically evolving out-of-equilibrium states.

Numerical verification of equilibrium chemistry software within nuclear fuel performance codes

International Nuclear Information System (INIS)

Piro, M.H.; Lewis, B.J.; Thompson, W.T.; Simunovic, S.; Besmann, T.M.

2010-01-01

A numerical tool is in an advanced state of development to compute the equilibrium compositions of phases and their proportions in multi-component systems of importance to the nuclear industry. The resulting software is being conceived for direct integration into large multi-physics fuel performance codes, particularly for providing transport source terms, material properties, and boundary conditions in heat and mass transport modules. Consequently, any numerical errors produced in equilibrium chemistry computations will be propagated in subsequent heat and mass transport calculations, thus falsely predicting nuclear fuel behaviour. The necessity for a reliable method to numerically verify chemical equilibrium computations is emphasized by the requirement to handle the very large number of elements necessary to capture the entire fission product inventory. A simple, reliable and comprehensive numerical verification method called the Gibbs Criteria is presented which can be invoked by any equilibrium chemistry solver for quality assurance purposes. (author)

Multi-period equilibrium/near-equilibrium in electricity markets based on locational marginal prices

Science.gov (United States)

Garcia Bertrand, Raquel

decisions, i.e., on/off status for the units, and therefore optimality conditions cannot be directly applied. To avoid limitations provoked by binary variables, while retaining the advantages of using optimality conditions, we define the multi-period market equilibrium using Benders decomposition, which allows computing binary variables through the master problem and continuous variables through the subproblem. Finally, we illustrate these market equilibrium concepts through several case studies.

Study of single- and two-phase fluid transfer between subchannels at Kumamoto University

International Nuclear Information System (INIS)

Sadatomi, Michio

2004-01-01

Firstly, the definitions of turbulent mixing, void drift and diversion cross-flow, which are three components of fluid transfer between subchannels, are given together with the relations of each component with equilibrium or non-equilibrium two-phase subchannel flows. Secondly, measuring techniques of the three components are briefly presented in turn together with typical measurement results. In turbulent mixing measurement, a tracer injection method has been adopted at Kumamoto University, while an isokinetic discharge method for both void drift an diversion cross-flow measurements. In the experiment of hydraulically non-equilibrium flow with both void drift and/or diversion cross-flow, experimental data on flow redistribution process have been obtained. The data include the axial variations of gas and liquid flow rates and void fraction in each subchannel and pressure difference between the subchannels. After analyzing these variations, some correlations on the void drift and the diversion cross-flow are obtained. Finally, a subchannel analysis code used at Kumamoto University is presented together with the results of its validation test against the experimental data on flow redistribution process mentioned above. The code is based on a two-phase two-fluid model, and is applicable to adiabatic two-phase flows under steady state condition. Basic equations in the code are the conservation equations of mass, axial momentum and lateral momentum, while the constitutive equations include the correlations of void diffusion coefficient, both interfacial and wall friction coefficients for the cross-flow, etc. (author)

Classical relativistic ideal gas in thermodynamic equilibrium in a uniformly accelerated reference frame

International Nuclear Information System (INIS)

Louis-Martinez, Domingo J

2011-01-01

A classical (non-quantum-mechanical) relativistic ideal gas in thermodynamic equilibrium in a uniformly accelerated frame of reference is studied using Gibbs's microcanonical and grand canonical formulations of statistical mechanics. Using these methods explicit expressions for the particle, energy and entropy density distributions are obtained, which are found to be in agreement with the well-known results of the relativistic formulation of Boltzmann's kinetic theory. Explicit expressions for the total entropy, total energy and rest mass of the gas are obtained. The position of the center of mass of the gas in equilibrium is found. The non-relativistic and ultrarelativistic approximations are also considered. The phase space volume of the system is calculated explicitly in the ultrarelativistic approximation.

Do intertidal flats ever reach equilibrium?

NARCIS (Netherlands)

Maan, D.C.; van Prooijen, B.C.; Wang, Z.B.; de Vriend, H.J.

2015-01-01

Various studies have identified a strong relation between the hydrodynamic forces and the equilibrium profile for intertidal flats. A thorough understanding of the interplay between the hydrodynamic forces and the morphology, however, concerns more than the equilibrium state alone. We study the

Dynamical Cooper pairing in non-equilibrium electron-phonon systems

Energy Technology Data Exchange (ETDEWEB)

Knap, Michael [Technical University of Munich (Germany); Harvard University (United States); Babadi, Mehrtash; Refael, Gil [Caltech (United States); Martin, Ivar [Argonne National Laboratory (United States); Demler, Eugene [Harvard University (United States)

2016-07-01

Ultrafast laser pulses have been used to manipulate complex quantum materials and to induce dynamical phase transitions. One of the most striking examples is the transient enhancement of superconductivity in several classes of materials upon irradiating them with high intensity pulses of terahertz light. Motivated by these experiments we analyze the Cooper pairing instabilities in non-equilibrium electron-phonon systems. We demonstrate that the light induced non-equilibrium state of phonons results in a simultaneous increase of the superconducting coupling constant and the electron scattering. We analyze the competition between these effects and show that in a broad range of parameters the dynamic enhancement of Cooper pair formation dominates over the increase in the scattering rate. This opens the possibility of transient light induced superconductivity at temperatures that are considerably higher than the equilibrium transition temperatures. Our results pave new pathways for engineering high-temperature light-induced superconducting states.

In-cloud multiphase behaviour of acetone in the troposphere: gas uptake, Henry's law equilibrium and aqueous phase photooxidation.

Science.gov (United States)

Poulain, Laurent; Katrib, Yasmine; Isikli, Estelle; Liu, Yao; Wortham, Henri; Mirabel, Philippe; Le Calvé, Stéphane; Monod, Anne

2010-09-01

Acetone is ubiquitous in the troposphere. Several papers have focused in the past on its gas phase reactivity and its impact on tropospheric chemistry. However, acetone is also present in atmospheric water droplets where its behaviour is still relatively unknown. In this work, we present its gas/aqueous phase transfer and its aqueous phase photooxidation. The uptake coefficient of acetone on water droplets was measured between 268 and 281K (γ=0.7 x 10(-2)-1.4 x 10(-2)), using the droplet train technique coupled to a mass spectrometer. The mass accommodation coefficient α (derived from γ) was found in the range (1.0-3.0±0.25) x 10(-2). Henry's law constant of acetone was directly measured between 283 and 298K using a dynamic equilibrium system (H((298K))=(29±5)Matm(-1)), with the Van't Hoff expression lnH(T)=(5100±1100)/T-(13.4±3.9). A recommended value of H was suggested according to comparison with literature. The OH-oxidation of acetone in the aqueous phase was carried out at 298K, under two different pH conditions: at pH=2, and under unbuffered conditions. In both cases, the formation of methylglyoxal, formaldehyde, hydroxyacetone, acetic acid/acetate and formic acid/formate was observed. The formation of small amounts of four hydroperoxides was also detected, and one of them was identified as peroxyacetic acid. A drastic effect of pH was observed on the yields of formaldehyde, one hydroperoxide, and, (to a lesser extent) acetic acid/acetate. Based on the experimental observations, a chemical mechanism of OH-oxidation of acetone in the aqueous phase was proposed and discussed. Atmospheric implications of these findings were finally discussed. Copyright © 2010 Elsevier Ltd. All rights reserved.

Study of secular equilibrium reinstatement on UO{sub 2} pellets manufactured by AUC route

Energy Technology Data Exchange (ETDEWEB)

Carnaval, João Paulo R.; Beltran, Dalton J.M.C.; Oliveira, Carlos A., E-mail: joaocarnaval@inb.gov.br, E-mail: daltonbeltran@inb.gov.br, E-mail: carlossilva@inb.gov.br [Indústrias Nucleares do Brasil S.A. (INB), Resende, RJ (Brazil)

2017-07-01

The fuel assemblies manufactured by INB for Angra-1 power plant has axial blanket fuel rods which must be inspected due the columns formed by different enrichment pellets. The equipment used for inspection is built with a group of BGO scintillators detectors which measurement principle is based on the absorption of gamma rays emitted from Uranium decay. The commercial grade UF{sub 6} used by INB is stored into cylinders type 30B. The uranium inside these cylinders is in secular equilibrium before the processing. It has been found that the AUC route causes the loss of that equilibrium because the UF{sub 6} is volatilized from the cylinder and the uranium daughters remain in the container. As AUC is converted to powder and pellets, the secular equilibrium is restored through time. The purpose of this work is to present a study of the secular equilibrium reinstatement on UO{sub 2} pellets manufactured by AUC route before being inspected on Rod Scanner. (author)

Pressure swing adsorption: experimental study of an equilibrium theory

Energy Technology Data Exchange (ETDEWEB)

Kayser, J C; Knaebel, K S

1986-01-01

A theoretical model of pressure swing adsorption (PSA) processes that is based on local, linear equilibrium of a binary gas mixture with an adsorbent was experimentally tested under conditions supportive of the inherent assumptions and constraints. The components studied were nitrogen, oxygen and argon with 5A zeolite molecular sieve, at temperatures from 20 to 60/sup 0/C. Simple breakthrough experiments were analyzed to predict the slopes of the isotherms within 5.4% (mean absolute error) of actual equilibrium values. In two-bed PSA experiments at pressure ratios from 6.5 to 840, the recoveries of the light component (oxygen and argon) were within 7.1% (mean absolute error) of those predicted by theory. Typically, the feed rate to the process was about 2751 (STP)/kg h, based on the total mass of adsorbent. The light-component product purity averaged 99.6% (based on volume) and was never less than 99.2%, while theory predicts complete separation is possible. The results support the validity of the theoretical model for the conditions of the experiments.

Comparative study on plutonium and MA recycling in equilibrium burnup and standard burnup of PWR

International Nuclear Information System (INIS)

Waris, Abdul; Kurniadi, Rizal; Su'ud, Zaki; Permana, Sidik

2005-01-01

The equilibrium burnup model is a powerful method since its can handle all possible generated nuclides in any nuclear system. Moreover, this method is a simple time independent method. Hence the equilibrium burnup method could be very useful for evaluating and forecasting the characteristics of any nuclear fuel cycle, even the strange one, e.g. all nuclides are confined in the reactor. However, this method needs to be verified since the method is not a standard tool. The present study aimed to compare the characteristics of plutonium recycling and plutonium and minor actinides (MA) recycling in PWR with the equilibrium burnup and the standard burnup. In order to become more comprehensive study, an influence of moderator-to-fuel volume ratio (MFR) changes by changing the pin-pitch of fuel cell has been evaluated. The MFR ranges from 0.5 to 4.0. For the equilibrium burnup we used equilibrium cell-burnup code. We have employed 1368 nuclides in the equilibrium calculation with 129 of them are heavy metals (HMs). For standard burnup, SRAC2002 code has been utilized with 26 HMs and 66 fission products (FPs). The JENDL 3.2 library has been employed for both burnup schemes. The uranium, plutonium and MA vector, which resulted from the equilibrium burnup are directly used as fuel input composition for the standard burnup calculation. Both burnup results demonstrate that plutonium recycling and plutonium and MA recycling can be conducted safer in tight lattice core. They are also show the similar trend in neutron spectrum, which become harder with the increasing number of recycled heavy nuclides as well as the decreasing of the MFR values. However, there are some discrepancy on the effective multiplication factor and the conversion ratio, especially for the reactor core for MFR ≥ 2.0. (author)

Nonequilibrium Phase Transitions in Supercooled Water

Science.gov (United States)

Limmer, David; Chandler, David

2012-02-01

We present results of a simulation study of water driven out of equilibrium. Using transition path sampling, we can probe stationary path distributions parameterize by order parameters that are extensive in space and time. We find that by coupling external fields to these parameters, we can drive water through a first order dynamical phase transition into amorphous ice. By varying the initial equilibrium distributions we can probe pathways for the creation of amorphous ices of low and high densities.

A New Chaotic Flow with Hidden Attractor: The First Hyperjerk System with No Equilibrium

Science.gov (United States)

Ren, Shuili; Panahi, Shirin; Rajagopal, Karthikeyan; Akgul, Akif; Pham, Viet-Thanh; Jafari, Sajad

2018-02-01

Discovering unknown aspects of non-equilibrium systems with hidden strange attractors is an attractive research topic. A novel quadratic hyperjerk system is introduced in this paper. It is noteworthy that this non-equilibrium system can generate hidden chaotic attractors. The essential properties of such systems are investigated by means of equilibrium points, phase portrait, bifurcation diagram, and Lyapunov exponents. In addition, a fractional-order differential equation of this new system is presented. Moreover, an electronic circuit is also designed and implemented to verify the feasibility of the theoretical model.

Stepwise kinetic equilibrium models of quantitative polymerase chain reaction

Directory of Open Access Journals (Sweden)

Cobbs Gary

2012-08-01

Full Text Available Abstract Background Numerous models for use in interpreting quantitative PCR (qPCR data are present in recent literature. The most commonly used models assume the amplification in qPCR is exponential and fit an exponential model with a constant rate of increase to a select part of the curve. Kinetic theory may be used to model the annealing phase and does not assume constant efficiency of amplification. Mechanistic models describing the annealing phase with kinetic theory offer the most potential for accurate interpretation of qPCR data. Even so, they have not been thoroughly investigated and are rarely used for interpretation of qPCR data. New results for kinetic modeling of qPCR are presented. Results Two models are presented in which the efficiency of amplification is based on equilibrium solutions for the annealing phase of the qPCR process. Model 1 assumes annealing of complementary targets strands and annealing of target and primers are both reversible reactions and reach a dynamic equilibrium. Model 2 assumes all annealing reactions are nonreversible and equilibrium is static. Both models include the effect of primer concentration during the annealing phase. Analytic formulae are given for the equilibrium values of all single and double stranded molecules at the end of the annealing step. The equilibrium values are then used in a stepwise method to describe the whole qPCR process. Rate constants of kinetic models are the same for solutions that are identical except for possibly having different initial target concentrations. Analysis of qPCR curves from such solutions are thus analyzed by simultaneous non-linear curve fitting with the same rate constant values applying to all curves and each curve having a unique value for initial target concentration. The models were fit to two data sets for which the true initial target concentrations are known. Both models give better fit to observed qPCR data than other kinetic models present in the

Stepwise kinetic equilibrium models of quantitative polymerase chain reaction.

Science.gov (United States)

Cobbs, Gary

2012-08-16

Numerous models for use in interpreting quantitative PCR (qPCR) data are present in recent literature. The most commonly used models assume the amplification in qPCR is exponential and fit an exponential model with a constant rate of increase to a select part of the curve. Kinetic theory may be used to model the annealing phase and does not assume constant efficiency of amplification. Mechanistic models describing the annealing phase with kinetic theory offer the most potential for accurate interpretation of qPCR data. Even so, they have not been thoroughly investigated and are rarely used for interpretation of qPCR data. New results for kinetic modeling of qPCR are presented. Two models are presented in which the efficiency of amplification is based on equilibrium solutions for the annealing phase of the qPCR process. Model 1 assumes annealing of complementary targets strands and annealing of target and primers are both reversible reactions and reach a dynamic equilibrium. Model 2 assumes all annealing reactions are nonreversible and equilibrium is static. Both models include the effect of primer concentration during the annealing phase. Analytic formulae are given for the equilibrium values of all single and double stranded molecules at the end of the annealing step. The equilibrium values are then used in a stepwise method to describe the whole qPCR process. Rate constants of kinetic models are the same for solutions that are identical except for possibly having different initial target concentrations. Analysis of qPCR curves from such solutions are thus analyzed by simultaneous non-linear curve fitting with the same rate constant values applying to all curves and each curve having a unique value for initial target concentration. The models were fit to two data sets for which the true initial target concentrations are known. Both models give better fit to observed qPCR data than other kinetic models present in the literature. They also give better estimates of

Numerical analysis of a non equilibrium two-component two-compressible flow in porous media

KAUST Repository

Saad, Bilal Mohammed

2013-09-01

We propose and analyze a finite volume scheme to simulate a non equilibrium two components (water and hydrogen) two phase flow (liquid and gas) model. In this model, the assumption of local mass non equilibrium is ensured and thus the velocity of the mass exchange between dissolved hydrogen and hydrogen in the gas phase is supposed finite. The proposed finite volume scheme is fully implicit in time together with a phase-by-phase upwind approach in space and it is discretize the equations in their general form with gravity and capillary terms We show that the proposed scheme satisfies the maximum principle for the saturation and the concentration of the dissolved hydrogen. We establish stability results on the velocity of each phase and on the discrete gradient of the concentration. We show the convergence of a subsequence to a weak solution of the continuous equations as the size of the discretization tends to zero. At our knowledge, this is the first convergence result of finite volume scheme in the case of two component two phase compressible flow in several space dimensions.

Equilibrium measurements on the REPUTE-1 RFP plasma

International Nuclear Information System (INIS)

Ji, H.; Toyama, H.; Shinohara, S.; Fujisawa, A.; Yamagishi, K.; Shimazu, Y.; Ejiri, A.; Shimoji, K.; Miyamoto, K.

1989-01-01

Global plasma equilibrium measurements by external magnetic probes are widely introduced on the toroidal plasmas, i.e. tokamaks or RFPs, because of their simplicity and convenience. The measurement principle is based on Shafranov's toroidal equilibrium theory, which gives simple relations between the global equilibrium quantity and the external fields. These relations are valid in the either case of existence or absence of ideal shell just out the plasma column, however, not valid in the case of the thin (or resistive) shell, whose skin time τ s has the same order of the current rise time τ r . A method introduced by Swain et al. is effective in this case, in which the plasma current I p is replaced by 6 filament currents. However, by this method it is dificult to include the effect of iron core and computation requires a lot (beyond 14) of the measurement of the fields or flux loop. In this paper we introduce a simple method which is based on fitting measured fields to the vacuum approximate solution of Grad-Shafranov equation. The computation requires only a few measurements (≥6) of the fields. REPUTE-1 device is characterized by a thin shell of 5 mm thickness whose skin time τ s for the penetration of the vertical field is 1 ms compared with τ r of 0.5 ms. The optimum discharges whose duration τ d are about 3 times of τ s have been obtained. In spite of various efforts including vertical-ohmic coils series connection experiments, toroidal ripple reduction experiments and port bypass plate installation experiments, until now τ d is still limited by 3.2 ms. We should think that the equilibrium of plasma is lost due to an unfavorable vertical field. In this paper we present the measurements of the time evolution of the plasma position from the flat-top phase to the termination phase, at that time the plasma begins to lose its equilibrium. The liner has a major radius R L of 82 cm and a minor radius a L of 22 cm. (author) 6 refs., 4 figs

Absolute determination of the gelling point of gelatin under quasi-thermodynamic equilibrium.

Science.gov (United States)

Bellini, Franco; Alberini, Ivana; Ferreyra, María G; Rintoul, Ignacio

2015-05-01

Thermodynamic studies on phase transformation of biopolymers in solution are useful to understand their nature and to evaluate their technological potentials. Thermodynamic studies should be conducted avoiding time-related phenomena. This condition is not easily achieved in hydrophilic biopolymers. In this contribution, the simultaneous effects of pH, salt concentration, and cooling rate (Cr) on the folding from random coil to triple helical collagen-like structures of gelatin were systematically studied. The phase transformation temperature at the absolute invariant condition of Cr = 0 °C/min (T(T)Cr=0) ) is introduced as a conceptual parameter to study phase transformations in biopolymers under quasi-thermodynamic equilibrium and avoiding interferences coming from time-related phenomena. Experimental phase diagrams obtained at different Cr are presented. The T(T)(Cr=0) compared with pH and TT(Cr=0) compared with [NaCl] diagram allowed to explore the transformation process at Cr = 0 °C/min. The results were explained by electrostatic interactions between the biopolymers and its solvation milieu. © 2015 Institute of Food Technologists®

Coupling of Higgs and Leggett modes in non-equilibrium superconductors.

Science.gov (United States)

Krull, H; Bittner, N; Uhrig, G S; Manske, D; Schnyder, A P

2016-06-21

In equilibrium systems amplitude and phase collective modes are decoupled, as they are mutually orthogonal excitations. The direct detection of these Higgs and Leggett collective modes by linear-response measurements is not possible, because they do not couple directly to the electromagnetic field. In this work, using numerical exact simulations we show for the case of two-gap superconductors, that optical pump-probe experiments excite both Higgs and Leggett modes out of equilibrium. We find that this non-adiabatic excitation process introduces a strong interaction between the collective modes, which is absent in equilibrium. Moreover, we propose a type of pump-probe experiment, which allows to probe and coherently control the Higgs and Leggett modes, and thus the order parameter directly. These findings go beyond two-band superconductors and apply to general collective modes in quantum materials.

Thermodynamic properties and equilibrium constant of chemical reaction in nanosystem: An theoretical and experimental study

International Nuclear Information System (INIS)

Du, Jianping; Zhao, Ruihua; Xue, Yongqiang

2012-01-01

Highlights: ► There is an obvious influence of the size on thermodynamic properties for the reaction referring nano-reactants. ► Gibbs function, enthalpy, entropy and equilibrium constant are dependent on the reactant size. ► There is an approximate linear relation between them. - Abstract: The theoretical relations of thermodynamic properties, the equilibrium constant and reactant size in nanosystem are described. The effects of size on thermodynamic properties and the equilibrium constant were studied using nanosize zinc oxide and sodium bisulfate solution as a reaction system. The experimental results indicated that the molar Gibbs free energy, the molar enthalpy and the molar entropy of the reaction decrease, but the equilibrium constant increases with decreasing reactant size. Linear trends were observed between the reciprocal of size for nano-reactant and thermodynamic variable, which are consistent with the theoretical relations.

CO2 Capture with Liquid-Liquid Phase Change Solvents: A Thermodynamic Study

DEFF Research Database (Denmark)

Waseem Arshad, Muhammad; Fosbøl, Philip Loldrup; von Solms, Nicolas

2017-01-01

by the quaternary H2O-DEEAMAPA-CO2 system which gives liquid-liquid phase split when reacted with carbon dioxide. A total of 94 model parameters and 6 thermodynamic properties were fitted to approximately 1500 equilibrium and thermal experimental data consisting of pureamine vapor pressure (Pvap), vapor...

Planar-channeling spatial density under statistical equilibrium

International Nuclear Information System (INIS)

Ellison, J.A.; Picraux, S.T.

1978-01-01

The phase-space density for planar channeled particles has been derived for the continuum model under statistical equilibrium. This is used to obtain the particle spatial probability density as a function of incident angle. The spatial density is shown to depend on only two parameters, a normalized incident angle and a normalized planar spacing. This normalization is used to obtain, by numerical calculation, a set of universal curves for the spatial density and also for the channeled-particle wavelength as a function of amplitude. Using these universal curves, the statistical-equilibrium spatial density and the channeled-particle wavelength can be easily obtained for any case for which the continuum model can be applied. Also, a new one-parameter analytic approximation to the spatial density is developed. This parabolic approximation is shown to give excellent agreement with the exact calculations

Thermal non-equilibrium in porous medium adjacent to vertical plate: ANN approach

Science.gov (United States)

Ahmed, N. J. Salman; Ahamed, K. S. Nazim; Al-Rashed, Abdullah A. A. A.; Kamangar, Sarfaraz; Athani, Abdulgaphur

2018-05-01

Thermal non-equilibrium in porous medium is a condition that refers to temperature discrepancy in solid matrix and fluid of porous medium. This type of flow is complex flow requiring complex set of partial differential equations that govern the flow behavior. The current work is undertaken to predict the thermal non-equilibrium behavior of porous medium adjacent to vertical plate using artificial neural network. A set of neurons in 3 layers are trained to predict the heat transfer characteristics. It is found that the thermal non-equilibrium heat transfer behavior in terms of Nusselt number of fluid as well as solid phase can be predicted accurately by using well-trained neural network.

Characterization and Computational Modeling of Minor Phases in Alloy LSHR

Science.gov (United States)

Jou, Herng-Jeng; Olson, Gregory; Gabb, Timothy; Garg, Anita; Miller, Derek

2012-01-01

The minor phases of powder metallurgy disk superalloy LSHR were studied. Samples were consistently heat treated at three different temperatures for long times to approach equilibrium. Additional heat treatments were also performed for shorter times, to assess minor phase kinetics in non-equilibrium conditions. Minor phases including MC carbides, M23C6 carbides, M3B2 borides, and sigma were identified. Their average sizes and total area fractions were determined. CALPHAD thermodynamics databases and PrecipiCalc(TradeMark), a computational precipitation modeling tool, were employed with Ni-base thermodynamics and diffusion databases to model and simulate the phase microstructural evolution observed in the experiments with an objective to identify the model limitations and the directions of model enhancement.

Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation

Energy Technology Data Exchange (ETDEWEB)

Nilmeier, J. P.; Crooks, G. E.; Minh, D. D. L.; Chodera, J. D.

2011-10-24

Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also rapidly sample uncorrelated configurations. Here, we introduce a new class of moves based on nonequilibrium dynamics: candidate configurations are generated through a finite-time process in which a system is actively driven out of equilibrium, and accepted with criteria that preserve the equilibrium distribution. The acceptance rule is similar to the Metropolis acceptance probability, but related to the nonequilibrium work rather than the instantaneous energy difference. Our method is applicable to sampling from both a single thermodynamic state or a mixture of thermodynamic states, and allows both coordinates and thermodynamic parameters to be driven in nonequilibrium proposals. While generating finite-time switching trajectories incurs an additional cost, driving some degrees of freedom while allowing others to evolve naturally can lead to large enhancements in acceptance probabilities, greatly reducing structural correlation times. Using nonequilibrium driven processes vastly expands the repertoire of useful Monte Carlo proposals in simulations of dense solvated systems.

Helical axis stellarator equilibrium model

International Nuclear Information System (INIS)

Koniges, A.E.; Johnson, J.L.

1985-02-01

An asymptotic model is developed to study MHD equilibria in toroidal systems with a helical magnetic axis. Using a characteristic coordinate system based on the vacuum field lines, the equilibrium problem is reduced to a two-dimensional generalized partial differential equation of the Grad-Shafranov type. A stellarator-expansion free-boundary equilibrium code is modified to solve the helical-axis equations. The expansion model is used to predict the equilibrium properties of Asperators NP-3 and NP-4. Numerically determined flux surfaces, magnetic well, transform, and shear are presented. The equilibria show a toroidal Shafranov shift

Experimental studies of equilibrium in a linear EXTRAP z-pinch discharge

International Nuclear Information System (INIS)

Drake, J.R.

1982-10-01

Experimental studies of the radial equilibrium condition in linear Extrap discharge have been carried out. Bennet like scaling, NT α I 2 sub (p), has been observed where N is the plasma line density, T is the tempreature and I sub (p) is the plasma discharge current. (Author)

Coenzyme B12 model studies: Equilibrium constants for the pH ...

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences; Volume 114; Issue 1. Coenzyme B12 model studies: Equilibrium constants for the H-dependent axial ligation of benzyl(aquo)cobaloxime by various N- and S-donor ligands. D Sudarshan Reddy N Ravi Kumar Reddy V Sridhar S Satyanarayana. Inorganic and Analytical ...

Thermophysical properties of biodiesel and related systems: (Liquid + liquid) equilibrium data for soybean biodiesel

International Nuclear Information System (INIS)

Mazutti, Marcio A.; Voll, Fernando A.P.; Cardozo-Filho, Lúcio; Corazza, Marcos L.; Lanza, Marcelo; Priamo, Wagner L.; Oliveira, J. Vladimir

2013-01-01

Highlights: ► (Liquid + liquid) equilibrium data for the systems of biodiesel production. ► LLE data for multicomponent FAME and FAEE from (303.15 to 333.15) K. ► Experimental data correlated using the UNIQUAC model. -- Abstract: This work reports (liquid + liquid) equilibrium (LLE) data for the systems of interest in soybean biodiesel production. Numerical data for LLE were obtained for binary, ternary and quaternary systems comprising fatty acid methyl esters (FAME) and fatty acid ethyl esters (FAEE) from soybean oil, water, glycerol, methanol, and ethanol at temperatures of (303.15, 318.15, and 333.15) K. Quantification of compounds in equilibrium in both phases was determined by analytical methods whereas solubility curves (binodal) were obtained by the cloud-point method. For all systems investigated, good alignments were obtained between phase compositions and the initial as well as overall compositions hence indicating low deviations from the mass balance. Experimental results were correlated using the UNIQUAC model with satisfactory agreement between experiment and theory

Weinberg equilibrium and association study of insertion/deletion ...

African Journals Online (AJOL)

Mostafa Saadat

2014-08-22

Weinberg equilibrium (HWE) predicts that in a very large population with random mating, the allelic fre- quencies will remain stable from generation to generation provided there is no mutation, no migration and no natural selection.

Study of a spectrophotometric method of plutonium determination in the organic phase

International Nuclear Information System (INIS)

Brutus, Andre

1971-03-01

The aim of this paper is to study a method of determining plutonium in the 'Purex' process organic phase, the minimum concentrations to be measured being about 10 -5 M. Spectrophotometry, at 665 nm, of the plutonium arsenazo III complex was carried out directly in the organic phase. Several complexes can be formed between arsenazo III and plutonium; the conditions under which a single complex is obtained, and also those for which this latter follows Beer's law, were determined. The nature and stability of the complex formed were studied, after which it was possible to calculate the equilibrium constant and the standard free enthalpy variation. The field application of the method was established from calculation of the regression line, the confidence limits, the detection limit and the sensitivity. Finally the principle of the elimination of certain troublesome cations in the medium involved was considered. (author) [fr

Temperature-Dependent Change of Packing Structure of Condensed-Phase in a Micro-Phase Separated Langmuir Monolayer Studied by Grazing-Incidence X-ray Diffraction

Energy Technology Data Exchange (ETDEWEB)

Iimura, Ken-ichi [Department of Applied Chemisty, Faculty of Engineering, Utsunomiya University, 7-1-2 Yoto, Utsunomiya 321-8585, Utsunomiya (Japan); Kato, Teiji [Department of Applied Chemisty, Faculty of Engineering, Utsunomiya University, 7-1-2 Yoto, Utsunomiya 321-8585, Utsunomiya (Japan); Brezesinski, Gerald [Max-Planck Instutite of Colloids and Interfaces, Research Campus Golm, D-14476 Potsdam (Germany)

2007-10-15

Packing structure of condensed-phase in a binary mixed Langmuir monolayer of behenic acid (C22) and perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoic acid (PFPE) on a cadmium acetate aqueous solution was studied by grazing incidence X-ray diffraction (GIXD) as a function of the subphase temperature. The measurements were made during temperature scan at a fixed molecular area to explain the morphological change of the condensed-phase domains due to a thermal treatment reported previously. Analysis of GIXD data implies that the condensed-phase domains are composed of only the C22 molecules perpendicularly oriented and very closely packed in a centered rectangular unit cell with orthorhombic distortion at low temperatures. As the temperature increases the area occupied by molecule increases, and above 25 deg. C the lattice becomes disordered, which would allow morphological transformation of the condensed-phase domains. The process of packing structure change is almost reversible except for non-equilibrium phases observed for the monolayer spread at a low temperature, 5.5 deg. C.

Temperature-Dependent Change of Packing Structure of Condensed-Phase in a Micro-Phase Separated Langmuir Monolayer Studied by Grazing-Incidence X-ray Diffraction

International Nuclear Information System (INIS)

Iimura, Ken-ichi; Kato, Teiji; Brezesinski, Gerald

2007-01-01

Packing structure of condensed-phase in a binary mixed Langmuir monolayer of behenic acid (C22) and perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoic acid (PFPE) on a cadmium acetate aqueous solution was studied by grazing incidence X-ray diffraction (GIXD) as a function of the subphase temperature. The measurements were made during temperature scan at a fixed molecular area to explain the morphological change of the condensed-phase domains due to a thermal treatment reported previously. Analysis of GIXD data implies that the condensed-phase domains are composed of only the C22 molecules perpendicularly oriented and very closely packed in a centered rectangular unit cell with orthorhombic distortion at low temperatures. As the temperature increases the area occupied by molecule increases, and above 25 deg. C the lattice becomes disordered, which would allow morphological transformation of the condensed-phase domains. The process of packing structure change is almost reversible except for non-equilibrium phases observed for the monolayer spread at a low temperature, 5.5 deg. C

On the definition of equilibrium and non-equilibrium states in dynamical systems

OpenAIRE

Akimoto, Takuma

2008-01-01

We propose a definition of equilibrium and non-equilibrium states in dynamical systems on the basis of the time average. We show numerically that there exists a non-equilibrium non-stationary state in the coupled modified Bernoulli map lattice.

An investigation of subchannel analysis models for single-phase and two-phase flow

Energy Technology Data Exchange (ETDEWEB)

Hwang, Dae Hyun

1996-01-01

The governing equations and lateral transport modelings of subchannel analysis code, which is the most widely used tool for the analysis of thermal hydraulics fields in reactor cores, have been thoroughly investigated in this study. The procedure for the derivation of subchannel integral balance equations from the local instantaneous phase equations was investigated by stages. The characteristics of governing equations according to the treatment of phase velocity were studies, and the equations based on the drift-flux equilibrium formulation have been derived. Turbulent mixing and void drift modeling, which affect considerably to the accuracy of subchannel analysis code, have been reviewed. In addition, some representative modelings of single-phase and two-phase turbulent mixing models have been introduced. (author). 5 tabs., 4 figs., 16 refs.

A theoretical study of the omega-phase transformation in metals

Science.gov (United States)

Sanati, Mahdi

I have studied the formation of o-phase from electronic and mesoscopic (domain wall) points of view. To study the formation of domain walls, I have extended the Landau model of Cook for the o-phase transition by including a spatial gradient (Ginzburg) term of the scalar order parameter. In general, the Landau free energy is an asymmetric double-well potential. From the variational derivative of the total free energy I obtained a static equilibrium condition. By solving this equation for different physical parameters and boundary conditions, I obtained different quasi-one-dimensional soliton-like solutions. These solutions correspond to three different types of domain walls between the o-phase and the beta-matrix. These results are used to model the formation of the o-phase in bcc Ti. Canonical band model and first principles calculations confirmed the instability of the bcc-phase of group III and IV transition metals with respect to the o-phase transformation. I showed that the d-electron density is the controlling parameter for this type of the transformation. Also the possibility of formation of the o-phase for rare earth metals is discussed. First-principles full-potential linear muffin-tin orbital method (FPLMTO) calculations are performed for o-type displacement of the atoms to study the formation of the o-phase in TiAl and Ti 3Al2Nb alloys. The results of my calculations showed an instability in ordered B2 TiAl structure with respect to the o-phase when one third of the Al atoms are replaced by Nb atoms. These phenomena are explained, first by symmetry arguments; then a pair potential model is used to illustrate this instability based on interactions between different pair of atoms derived from the electronic structure. In addition, importance of the atomic arrangements on the structural stability of the Ti3Al2 Nb system is discussed.