State-of-the-art review of phase equilibria
Prausnitz, J.M.
1980-03-01
High-pressure phase-equilibrium calculations using an equation of state are more sensitive to the mixing rules than to details in the effect of density or temperature on pressure. Attention must be given to the problem of how to extend equations of state to mixtures. One possible technique is provided by perturbation theory; another by superposition of chemical equilibria. At low or moderate pressures, vapor-phase corrections are often important. When specific intermolecular forces produce formation of molecular aggregates, strong deviations from ideal-gas behavior can be significant even at pressures well below 1 bar. When vapor-liquid equilibrium data are reduced using conventional expressions for the excess Gibbs energy, the resulting binary parameters tend to be partially correlated, it difficult, but no impossible, to calculate ternary liquid-liquid equilibria using binary parameters only. New models for calculating properties of liquid-phase mixtures mist allow for changes in free volume to give consideration to the effect of mixing on changes in rotational and vibrational degrees of freedom. Liquid-phase volumetric effects are also important in describing the solubilities of gases in solvent mixtures. Therefore, future liquid-phase models should incorporate a liquid-phase equation of state, either of the van der Waals type or, perhaps, as given by the direct-correlation function theory of liquids.
Phase Equilibria Diagrams Database
National Institute of Standards and Technology Data Gateway
SRD 31 NIST/ACerS Phase Equilibria Diagrams Database (PC database for purchase) The Phase Equilibria Diagrams Database contains commentaries and more than 21,000 diagrams for non-organic systems, including those published in all 21 hard-copy volumes produced as part of the ACerS-NIST Phase Equilibria Diagrams Program (formerly titled Phase Diagrams for Ceramists): Volumes I through XIV (blue books); Annuals 91, 92, 93; High Tc Superconductors I & II; Zirconium & Zirconia Systems; and Electronic Ceramics I. Materials covered include oxides as well as non-oxide systems such as chalcogenides and pnictides, phosphates, salt systems, and mixed systems of these classes.
Solid state phase equilibria and intermetallic compounds of the Al-Cr-Ho system
Pang, Mingjun; Zhan, Yongzhong; Du, Yong
2013-02-15
The solid state phase equilibria of the Al-Cr-Ho ternary system at 500 Degree-Sign C were experimentally investigated. The phase relations at 500 Degree-Sign C are governed by 14 three-phase regions, 29 two-phase regions and 15 single-phase regions. The existences of 10 binary compounds and 2 ternary phases have been confirmed. Al{sub 11}Cr{sub 2}, Al{sub 11}Cr{sub 4} and Al{sub 17}Ho{sub 2} were not found at 500 Degree-Sign C. Crystal structures of Al{sub 9}Cr{sub 4} and Al{sub 8}Cr{sub 4}Ho were determined by the Rietveld X-ray powder data refinement. Al{sub 9}Cr{sub 4} was found to exhibit cubic structure with space group I4-bar 3m (no. 217) and lattice parameters a=0.9107(5) nm. Al{sub 8}Cr{sub 4}Ho crystallizes in ThMn{sub 12} structure type with space group I4/mmm (no. 139) and lattice parameters a=0.8909(4) nm, c=0.5120(5) nm. It is concluded that the obtained Al{sub 4}Cr phase in this work should be {mu}-Al{sub 4}Cr by comparing with XRD pattern of the hexagonal {mu}-Al{sub 4}Mn compound. - Graphical abstract: The solid state phase equilibria of the Al-Cr-Ho ternary system at 500 Degree-Sign C. Highlights: Black-Right-Pointing-Pointer Al-Cr-Ho system has been investigated. Black-Right-Pointing-Pointer Al{sub 9}Cr{sub 4} has cubic structure with space group I4-bar 3m. Black-Right-Pointing-Pointer Al{sub 8}Cr{sub 4}Ho crystallizes in ThMn{sub 12} type with space group I4/mmm. Black-Right-Pointing-Pointer Al{sub 4}Cr phase is {mu}-type at 500 Degree-Sign C.
Putting Phase Equilibria into Geodynamic Models: An Equation of State Approach (Invited)
NASA Astrophysics Data System (ADS)
Connolly, J.
2009-12-01
temperature and pressure. Although this formulation is straightforward, the computation of phase equilibria as a function of entropy and volume is challenging because the equations of state for individual phases are usually expressed as a function of temperature and pressure. This challenge can be met by an algorithm in which continuous equations of state are approximated by a series of discrete states; a representation that reduces the phase equilibrium problem to a linear optimization problem that is independent of the functional form used for the equations of state of individual phases and readily solved by successive linear programming. Regardless of the way free energy minimization is implemented and the choice of independent variables, a consistent definition of pressure, and the coupling of equilibrium kinetics to deformation, is only possible if the continuity equation accounts for dilational strain.
Steady State Tokamak Equilibria without Current Drive
Shaing, K.C.; Aydemir, A.Y.; Lin-Liu, Y.R.; Miller, R.L.
1997-11-01
Steady state tokamak equilibria without current drive are found. This is made possible by including the potato bootstrap current close to the magnetic axis. Tokamaks with this class of equilibria do not need seed current or current drive, and are intrinsically steady state. {copyright} {ital 1997} {ital The American Physical Society}
Phase equilibria for complex fluid mixtures
Prausnitz, J.M.
1983-04-01
After defining complex mixtures, attention is given to the canonical procedure used for the thermodynamics of fluid mixtures: first, we establish a suitable, idealized reference system and then we establish a perturbation (or excess function) which corrects the idealized system for real behavior. For complex mixtures containing identified components (e.g. alcohols, ketones, water) discussion is directed at possible techniques for extending to complex mixtures our conventional experience with reference systems and perturbations for simple mixtures. Possible extensions include generalization of the quasi-chemical approximation (local compositions) and superposition of chemical equilibria (association and solvation) on a physical equation of state. For complex mixtures containing unidentified components (e.g. coal-derived fluids), a possible experimental method is suggested for characterization; conventional procedures can then be used to calculate phase equilibria using the concept of pseudocomponents whose properties are given by the characterization data. Finally, as an alternative to the pseudocomponent method, a brief introduction is given to phase-equilibrium calculations using continuous thermodynamics.
Phase Equilibria and Crystallography of Ceramic Oxides
Wong-Ng, W.; Roth, R. S.; Vanderah, T. A.; McMurdie, H. F.
2001-01-01
Research in phase equilibria and crystallography has been a tradition in the Ceramics Division at National Bureau of Standards/National Institute of Standatrds and Technology (NBS/NIST) since the early thirties. In the early years, effort was concentrated in areas of Portland cement, ceramic glazes and glasses, instrument bearings, and battery materials. In the past 40 years, a large portion of the work was related to electronic materials, including ferroelectrics, piezoelectrics, ionic conductors, dielectrics, microwave dielectrics, and high-temperature superconductors. As a result of the phase equilibria studies, many new compounds have been discovered. Some of these discoveries have had a significant impact on US industry. Structure determinations of these new phases have often been carried out as a joint effort among NBS/NIST colleagues and also with outside collaborators using both single crystal and neutron and x-ray powder diffraction techniques. All phase equilibria diagrams were included in Phase Diagrams for Ceramists, which are collaborative publications between The American Ceramic Society (ACerS) and NBS/NIST. All x-ray powder diffraction patterns have been included in the Powder Diffraction File (PDF). This article gives a brief account of the history of the development of the phase equilibria and crystallographic research on ceramic oxides in the Ceramics Division. Represented systems, particularly electronic materials, are highlighted. PMID:27500068
Multicomponent three-phase equilibria
Ho, C.K.
1995-06-01
This paper presents the relations that describe thermodynamic equilibrium in a three-phase system. Multiple components, including air, water, and oil components, are considered in three phases: (1) aqueous, (2) oil, and (3) gas. Primary variables are specified for each of seven possible phase combinations. These primary variables are then used to determine the necessary secondary variables to completely describe the system. Criteria are also developed to check the stability of each phase configuration and determine possible transitions from one phase configuration to another phase configuration via phase appearances and disappearances.
NASA Astrophysics Data System (ADS)
Vinš, Václav; Jäger, Andreas; Hrubý, Jan; Span, Roland
2012-04-01
Gas-hydrates (clathrates) are non-stoichiometric crystallized solutions of gas molecules in the metastable water lattice. Two or more components are associated without ordinary chemical union but through complete enclosure of gas molecules in a framework of water molecules linked together by hydrogen bonds. The clathrates are important in the following applications: the pipeline blockage in natural gas industry, potential energy source in the form of natural hydrates present in ocean bottom, and the CO2 separation and storage. In this study, we have modified an analytical solid-liquid-vapor equation of state (EoS) [A. Yokozeki, Fluid Phase Equil. 222-223 (2004)] to improve its ability for modeling the phase equilibria of clathrates. The EoS can predict the formation conditions for CO2- and CH4-hydrates. It will be used as an initial estimate for a more complicated hydrate model based on the fundamental EoSs for fluid phases.
Solid state equilibria in the Ba-Cu-O system
Voronin, G.F.; Degterov, S.A. )
1994-05-01
Thermodynamic modeling is performed for the Ba-Cu-O system, which is essential to a good understanding of phase and chemical equilibria in the Y-Ba-Cu-O and some other oxide systems containing high-temperature superconductors. A self-consistent set of thermodynamic functions of the phases BaO[sub 2], BaCu[sub 2]O[sub 2], BaCuO[sub 2], Ba[sub 2]Cu[sub 3]O[sub 5+y], and Ba[sub 2]CuO[sub 3+q] is obtained. A variety of phase equilibria in the Ba-Cu-O system are calculated for a wide range of oxygen pressures and temperatures. The present thermodynamic data can be readily used for computing the phase equilibria and conditions for thermodynamic stability of oxide superconductors. It is detected that both BaCuO[sub 2] and Ba[sub 2]CuO[sub 3+q] have two stability boundaries, one at low temperatures and low oxygen pressures. Critical analysis of phase equilibria in the Ba-Cu-O system makes it possible to explain a number of conflicting results encountered in the literature. These contradictions arise from solid state reactions between phases, which may be very slow due to kinetic problems.
NASA Astrophysics Data System (ADS)
van Westen, Thijs; Oyarzún, Bernardo; Vlugt, Thijs J. H.; Gross, Joachim
2015-06-01
We develop an equation of state (EoS) for describing isotropic-nematic (IN) phase equilibria of Lennard-Jones (LJ) chain fluids. The EoS is developed by applying a second order Barker-Henderson perturbation theory to a reference fluid of hard chain molecules. The chain molecules consist of tangentially bonded spherical segments and are allowed to be fully flexible, partially flexible (rod-coil), or rigid linear. The hard-chain reference contribution to the EoS is obtained from a Vega-Lago rescaled Onsager theory. For the description of the (attractive) dispersion interactions between molecules, we adopt a segment-segment approach. We show that the perturbation contribution for describing these interactions can be divided into an "isotropic" part, which depends only implicitly on orientational ordering of molecules (through density), and an "anisotropic" part, for which an explicit dependence on orientational ordering is included (through an expansion in the nematic order parameter). The perturbation theory is used to study the effect of chain length, molecular flexibility, and attractive interactions on IN phase equilibria of pure LJ chain fluids. Theoretical results for the IN phase equilibrium of rigid linear LJ 10-mers are compared to results obtained from Monte Carlo simulations in the isobaric-isothermal (NPT) ensemble, and an expanded formulation of the Gibbs-ensemble. Our results show that the anisotropic contribution to the dispersion attractions is irrelevant for LJ chain fluids. Using the isotropic (density-dependent) contribution only (i.e., using a zeroth order expansion of the attractive Helmholtz energy contribution in the nematic order parameter), excellent agreement between theory and simulations is observed. These results suggest that an EoS contribution for describing the attractive part of the dispersion interactions in real LCs can be obtained from conventional theoretical approaches designed for isotropic fluids, such as a Perturbed
NASA Astrophysics Data System (ADS)
Liu, Honglai; Xu, Hui; Chen, Houyang; Peng, Changjun; Hu, Ying
Polymer blends or copolymers have multiscale complex structures that can be used as templates to prepare various complex materials. To regulate the mesoscale structures of these polymer blends or copolymers, there are three fun damental problems: What is the physical condition of the microphase separation needed to form materials with desired compositions and mesoscale structures in dif ferent domains? How do these compositions and mesoscale structures evolve during the preparation period? How does the morphology change in the interfacial region? Many experimental measurements, computer simulation methods, and theories have been developed. However, most of them are only suitable for individual tasks. In re cent years, we have developed theoretical methods based on equations of state that can be used comprehensively to study the multiscale structure of polymer systems, including the phase diagrams, the morphologies and evolution of microphase sepa ration, the densities and composition profiles in different domains, and the molecular configurations in the interfacial region. The molecular parameters of the equation of state or the Helmholtz function model can be determined from the pressure, volume, temperature, and miscibility data of polymers, which ensures the practical applica bility of the methods.
Electronic structure and phase equilibria in ternary substitutional alloys
Traiber, A.J.S.; Allen, S.M.; Turchi, P.E.A.; Waterstrat, R.M.
1996-04-26
A reliable, consistent scheme to study phase equilibria in ternary substitutional alloys based on the tight-binding approximation is presented. With electronic parameters from linear muffin-tin orbital calculations, the computed density of states and band structures compare well with those from more accurate {ital ab}{ital initio} calculations. Disordered alloys are studied within the tight-binding coherent-potential approximation extended to alloys; energetics of ordered systems are obtained through effective pair interactions computed with the general perturbation method; and partially ordered alloys are studied with a novel simplification of the molecular coherent-potential approximation combined with the general perturbation method. The formalism is applied to bcc-based Zr-Ru-Pd alloys which are promising candidates for medical implant devices. Using energetics obtained from the above scheme, we apply the cluster- variation method to study phase equilibria for particular pseudo- binary alloys and show that results are consistent with observed behavior of electronic specific heat coefficient with composition for Zr{sub 0.5}(Ru, Pd){sub 0.5}.
Modeling phase equilibria in mixtures containing hydrogen fluoride and halocarbons
Lencka, M. ); Anderko, A. Polish Academy of Sciences, Warszawa )
1993-03-01
Recently, much attention has been focused on the production of environmentally acceptable refrigerants, which not only offer desirable physico-chemical properties, but do not deplete the ozone layer and do not cause the greenhouse effect. The production of such refrigerants involves the separation of multicomponent mixtures containing hydrogen fluoride, hydrogen chloride, and various chlorinated and fluorinated hydrocarbons. Therefore, it is indispensable to know the phase behavior of these mixtures. While the phase behavior of refrigerant mixtures can be adequately modeled in the absence of HF using standard thermodynamic techniques, drastically increases the complexity of the mixture because of its unusually strong association. The association of HF manifests itself in its significantly reduced gas-phase compressibility factor and the strong nonideality of mixtures containing HF and hydrocarbons or halocarbons. In this work, the authors develop an accurate, yet simple, association model for HF and compare it with simulation data. The model is combined with a simple equation of state to yield a closed-form expression that is applicable to both pure fluids and mixtures. In addition to representing the pure-component data for HF, the theory accurately predicts phase equilibria in HF + halocarbon systems.
PHASE EQUILIBRIA MODIFICATION BY ELECTRIC FIELDS
The primary focus of this program is to obtain a fundamental understanding of the effects of electric fields on polar and nonpolar mixtures in gas and liquid phases, with the ultimate goal of using this understanding in devising novel means to dramatically improve existing enviro...
Phase equilibria modification by electric fields. 1997 annual progress report
Tsouris, C.; Shah, V.M.
1997-09-01
'In this research program, Oak Ridge National Laboratory is investigating the modification of phase equilibria and interface transport enhancement-caused by electric fields. The majority of environmental and waste treatment processes involve complex chemical separations and reactions. The treatment efficiency in such processes is governed by thermodynamic equilibria and transport. The objective of this project is to use electric fields to favorably manipulate the thermodynamic and transport properties of mixtures so that higher separation efficiencies can be achieved. An understanding of the mechanisms of the underlying phenomena of molecular and fluid interactions with electric fields will lead to the development of efficient remediation methods for contaminated natural environments and wastes. Research Statement The main focus of this project is to understand and quantify the influence of electric fields on thermodynamic equilibria and transport properties of fluid mixtures and to determine the conditions and properties of the systems for which this influence is of practical significance. The specific objectives of the project are discussed.'
Phase equilibria of chlorofluorocarbon alternative refrigerant mixtures
Lee, B.G.; Park, J.Y.; Lim, J.S.; Cho, S.Y.; Park, K.Y.
1999-03-01
Isothermal vapor-liquid equilibrium data were determined for binary systems of difluoromethane/1,1,1,2-tetrafluoroethane (HFC-32/HFC-134a), difluoromethane/pentafluoroethane (HFC-32/HFC-125), difluoromethane/1,1,1-trifluoroethane (HFC-32/HFC-143A), and difluoromethane/1,1-difluoroethane (HFC-32/HFC-152a). The vapor and liquid compositions and pressures were measured in a circulation-type apparatus at 303.15 K and 323.15 K. The experimental data were compared with literature results and correlated with the Canahan-Starling-De Santis equation of state within the uncertainty of {+-}1.0%.
Phosphorus Equilibria Among Mafic Silicate Phases
NASA Technical Reports Server (NTRS)
Berlin, Jana; Xirouchakis, Dimitris
2002-01-01
Phosphorus incorporation in major rock-forming silicate minerals has the following implications: (1) Reactions between phosphorus-hosting major silicates and accessory phosphates, which are also major trace element carriers, may control the stability of the latter and thus may affect the amount of phosphorus and other trace elements released to the coexisting melt or fluid phase. (2) Less of a phosphate mineral is needed to account for the bulk phosphorus of planetaty mantles. (3) During partial melting of mantle mineral assemblages or equilibrium fractional crystallization of basaltic magmas, and in the absence or prior to saturation with a phosphate mineral, silicate melts may become enriched in phosphorus, especially in the geochemically important low melt fraction regime, Although the small differences in the ionic radii of IVp5+, IVSi4+, and IV Al3+ makes phosphoms incorporation into crystalline silicates perhaps unsurprising, isostructural silicate and phosphate crystalline solids do not readily form solutions, e.g., (Fe, Mg)2SiO4 vs. LiMgPO4, SiO)2 VS. AlPO4. Nonetheless, there are reports of, poorly characterized silico-phosphate phases in angrites , 2-4 wt% P2O5 in olivine and pyroxene grains in pallasites and reduced terestrial basalts which are little understood but potentially useful, and up to 17 wt% P2O5 in olivine from ancient slags. However, such enrichments are rare and only underscore the likelihood of phosphoms incorporation in silicate minerals. The mechanisms that allow phosphorus to enter major rock-forming silicate minerals (e.g., Oliv, Px, Gt) remain little understood and the relevant data base is limited. Nonetheless, old and new high-pressure (5-10 GPa) experimental data suggest that P2O5 wt% decreases from silica-poor to silica-rich compositions or from orthosilicate to chain silicate structures (garnet > olivine > orthopyroxene) which implies that phosphorus incorporation in silicates is perhaps more structure-than site-specific. The
Phase Equilibria and Compressibility of bastnaesite-(La)
NASA Astrophysics Data System (ADS)
Rowland, R. L., II; Burnley, P. C.
2015-12-01
Bastnaesite (Ce,La,Y)CO3(F,OH) is a rare earth element (REE) bearing ore mineral. REEs are more common in the Earth's crust than precious metals like gold or platinum, but are not commonly concentrated in economically viable ore deposits. For over a decade, China has been the world's leading supplier of REEs. Recent export restrictions from China have necessitated the search for new deposits. Determining basic material properties such as phase equilibria and the equation of state for bastnaesite helps in understanding the processes that form REE ore deposits and thereby assist in locating new deposits. For this study we focus on the lanthanum-fluoride variant of bastnaesite (LaCO3F) since it can be easily synthesized in the laboratory. Previous work by others determined that in both open and closed systems at atmospheric pressure bastnaesite decomposes to lanthanum oxyfluoride and carbon dioxide (LaOF + CO2) above 325°C; at 100 MPa bastnaesite decomposes above 860°C (Hsu, 1992). Using a Griggs-type modified piston cylinder apparatus, we pressurized samples of synthetic bastnaesite-(La) to conditions ranging from 250 MPa to 1.2 GPa, and then subjected each sample to constant temperatures ranging from 700°C to 1050°C for a minimum of five hours. We then analyzed the samples with X-ray powder diffraction to identify phases present and determined that bastnaesite-(La) is stable at 250 MPa up to approximately 800°C and at 1.0 GPa up to approximately 900°C. Reversal experiments are underway. In order to develop an equation of state for bastnaesite-(La), we studied single crystals via monochromatic synchrotron X-ray diffraction in the diamond anvil cell at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. Measurements were made at pressures ranging from ambient to nearly 4 GPa. From these diffraction patterns, we determine the structure of bastnaesite-(La), and the change in unit cell volume as a function of pressure can be fit to a Birch
NASA Astrophysics Data System (ADS)
Budkov, Yu. A.; Kolesnikov, A. L.; Georgi, N.; Nogovitsyn, E. A.; Kiselev, M. G.
2015-05-01
We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and predict a liquid-liquid phase separation induced by a strong correlation attraction. As a reference system, we choose a set of two subsystems—charged macromolecules immersed in a structureless oppositely charged background created by counterions (polymer one component plasma) and counterions immersed in oppositely charged background created by polymer chains (hard-core one component plasma). We calculate the excess free energy of polymer one component plasma in the framework of modified random phase approximation, whereas a contribution of charge densities' fluctuations of neutralizing backgrounds we evaluate at the level of Gaussian approximation. We show that our theory is in a very good agreement with the results of Monte Carlo and MD simulations for critical parameters of liquid-liquid phase separation and osmotic pressure in a wide range of monomer concentration above the critical point, respectively.
Metamorphism and partial melting of ordinary chondrites: Calculated phase equilibria
NASA Astrophysics Data System (ADS)
Johnson, T. E.; Benedix, G. K.; Bland, P. A.
2016-01-01
Constraining the metamorphic pressures (P) and temperatures (T) recorded by meteorites is key to understanding the size and thermal history of their asteroid parent bodies. New thermodynamic models calibrated to very low P for minerals and melt in terrestrial mantle peridotite permit quantitative investigation of high-T metamorphism in ordinary chondrites using phase equilibria modelling. Isochemical P-T phase diagrams based on the average composition of H, L and LL chondrite falls and contoured for the composition and abundance of olivine, ortho- and clinopyroxene, plagioclase and chromite provide a good match with values measured in so-called equilibrated (petrologic type 4-6) samples. Some compositional variables, in particular Al in orthopyroxene and Na in clinopyroxene, exhibit a strong pressure dependence when considered over a range of several kilobars, providing a means of recognising meteorites derived from the cores of asteroids with radii of several hundred kilometres, if such bodies existed at that time. At the low pressures (<1 kbar) that typify thermal metamorphism, several compositional variables are good thermometers. Although those based on Fe-Mg exchange are likely to have been reset during slow cooling, those based on coupled substitution, in particular Ca and Al in orthopyroxene and Na in clinopyroxene, are less susceptible to retrograde diffusion and are potentially more faithful recorders of peak conditions. The intersection of isopleths of these variables may allow pressures to be quantified, even at low P, permitting constraints on the minimum size of parent asteroid bodies. The phase diagrams predict the onset of partial melting at 1050-1100 °C by incongruent reactions consuming plagioclase, clinopyroxene and orthopyroxene, whose compositions change abruptly as melting proceeds. These predictions match natural observations well and support the view that type 7 chondrites represent a suprasolidus continuation of the established petrologic
Phase equilibria in the La-Ba-Co-O system
Cherepanov, V.A.; Gavrilova, L.Y.; Filonova, E.A.; Trifonova, M.V.; Voronin, V.I.
1999-04-01
Phase equilibria in the La-Ba-Co-O system were studied at 1,100 C in air. The existence of oxide phases LaCoO{sub 3}, BaCoO{sub 3{minus}y}, Ba{sub 2}CoO{sub 4}, and La{sub 2}BaO{sub 4} in quasibinary systems in air at 1,100 C was found, in agreement with previous data. Two types of solid solutions were found in the quasiternary system: La{sub 1{minus}x}Ba{sub x}CoO{sub 3{minus}{delta}} and (La{sub 1{minus}z}Ba{sub z}){sub x}CoO{sub 4}. The homogeneity range of La{sub 1{minus}x}Ba{sub x}CoO{sub 3{minus}{delta}} was found to be 0 {le} x {le} 0.8. As the content of alkali-earth metal (x) increased, a rhombohedral distortion of La{sub 1{minus}x}Ba{sub x}CoO{sub 3{minus}{delta}} decreased; La{sub 0.55}Ba{sub 0.45}CoO{sub 3{minus}{delta}} had an ideal cubic structure. The composition of single phase samples of (La{sub 1{minus}z}Ba{sub z}){sub 2}CoO{sub 4} composition was obtained for z = 0.300, 0.325, 0.350, and 0.375. These samples had the tetragonal K{sub 2}NiF{sub 4}-type structure.
Correlation of three-liquid-phase equilibria involving ionic liquids.
Rodríguez-Escontrela, I; Arce, A; Soto, A; Marcilla, A; Olaya, M M; Reyes-Labarta, J A
2016-08-01
The difficulty in achieving a good thermodynamic description of phase equilibria is finding a model that can be extended to a large variety of chemical families and conditions. This problem worsens in the case of systems containing more than two phases or involving complex compounds such as ionic liquids. However, there are interesting applications that involve multiphasic systems, and the promising features of ionic liquids suggest that they will play an important role in many future processes. In this work, for the first time, the simultaneous correlation of liquid-liquid and liquid-liquid-liquid equilibrium data for ternary systems involving ionic liquids has been carried out. To that end, the phase diagram of the water + [P6 6 6 14][DCA] + hexane system has been determined at 298.15 K and 323.15 K and atmospheric pressure. The importance of this system lies in the possibility of using the surface active ionic liquid to improve surfactant enhanced oil recovery methods. With those and previous measurements, thirteen sets of equilibrium data for water + ionic liquid + oil ternary systems have been correlated. The isoactivity equilibrium condition, using the NRTL model, and some pivotal strategies are proposed to correlate these complex systems. Good agreement has been found between experimental and calculated data in all the regions (one triphasic and two biphasic) of the diagrams. The geometric aspects related to the Gibbs energy of mixing function obtained using the model, together with the minor common tangent plane equilibrium condition, are valuable tools to check the consistency of the obtained correlation results. PMID:27427420
Phase equilibria of carbon dioxide hydrate system in the presence of sucrose, glucose, and fructose
Chun, M.K.; Lee, H.
1999-09-01
The three-phase (H-L{sub w}-V) equilibria of the carbon dioxide hydrate formation system in aqueous solutions containing sucrose, glucose, and fructose were experimentally determined at pressures ranging from 1.580 to 4.355 MPa and at temperatures between 273.6 and 281.7 K. The upper quadruple points (H-L{sub w}-L{sub CO{sub 2}}-V) were also measured at concentrations of 10, 20, and 30 mass % sucrose, glucose, and fructose. The addition of carbohydrates exhibited a similar inhibition effect as that observed for electrolytes and alcohols. A thermodynamic model predicting the three- and four-phase hydrate equilibria while accounting for the inhibition effect of carbohydrates was developed on the basis of the van der Waals-Platteeuw model and the Redlich-Kwong-Soave equation of state with a modified version of the Huron-Vidal mixing rule. The calculated results were found to be in good agreement with the experimental data.
The Representation of Highly Non-Ideal Phase Equilibria Using Computer Graphics.
ERIC Educational Resources Information Center
Charos, Georgios N.; And Others
1986-01-01
Previous work focused on use of computer graphics in teaching thermodynamic phase equilibria for classes I and II. Extends this work to include the considerably more non-ideal phase behavior shown by classes III, IV, and V. Student and instructor response has been overwhelmingly positive about the approach. (JN)
New investigation of phase equilibria in the system Al–Cu–Si
Ponweiser, Norbert; Richter, Klaus W.
2012-01-01
The phase equilibria and invariant reactions in the system Al–Cu–Si were investigated by a combination of optical microscopy, powder X-ray diffraction (XRD), differential thermal analysis (DTA) and electron probe micro analysis (EPMA). Isothermal phase equilibria were investigated within two isothermal sections. The isothermal section at 500 °C covers the whole ternary composition range and largely confirms the findings of previous phase diagram investigations. The isothermal section at 700 °C describes phase equilibria only in the complex Cu-rich part of the phase diagram. A new ternary compound τ was found in the region between (Al,Cu)-γ1 and (Cu,Si)-γ and its solubility range was determined. The solubility of Al in κ-CuSi was found to be extremely high at 700 °C. In contrast, no ternary solubility in the β-phase of Cu–Al was found, although this phase is supposed to form a complete solid solution according to previous phase diagram assessments. Two isopleths, at 10 and 40 at.% Si, were investigated by means of DTA and a partial ternary reaction scheme (Scheil diagram) was constructed, based on the current work and the latest findings in the binary systems Al–Cu and Cu–Si. The current study shows that the high temperature equilibria in the Cu-rich corner are still poorly understood and additional studies in this area would be favorable. PMID:22287828
Evaluation of phase equilibria in the Nb-rich portion of Nb-B system
Tang, Zhihong; Kramer, M.; Akinc, M.
2007-12-19
The phase equilibria in the Nb-rich portion of Nb-B system have been evaluated experimentally using metallographic analysis, differential thermal analysis (DTA) and X-ray diffraction. It showed that Nb{sub ss} (solid solution) and NbB are the only two primary phases in the 0-40 at.% B composition range, and the eutectic reaction L{leftrightarrow}Nb{sub ss}+NbB exists, instead of the generally accepted reaction L{leftrightarrow}Nb{sub ss}+Nb{sub 3}B{sub 2}, as indicated in the Nb-B phase diagram. The Nb{sub 3}B{sub 2} phase, however, forms by the peritectoid reaction Nb{sub ss}+NbB{leftrightarrow}Nb{sub 3}B{sub 2}. DTA tests were conducted on annealed Nb-14B, Nb-16B, Nb-18B and Nb-40B alloys, and temperature and heat of phase transition were determined. The eutectic reaction (L{leftrightarrow}Nb{sub ss}+NbB) temperature was determined to be 2104 {+-} 5 C, and the heat of phase transition was estimated as 22-30 kJ/mol, depending on the method of calibration used. The thermal event associated with peritectoid reactions was not observed in DTA curves due to sluggish solid state transformation, but the thermal annealing experiments show that peritectoid temperature is above 1900 C.
NASA Astrophysics Data System (ADS)
Anikeev, V. I.; Stepanov, D. A.; Ermakova, A.
2011-08-01
Calculations of thermodynamic data are performed for fatty acid triglycerides, free fatty acids, and fatty acid methyl esters, participants of the transesterification reaction of vegetable oils that occurs in methanol. Using the obtained thermodynamic parameters, the phase diagrams for the reaction mixture are constructed, and the chemical equilibria of the esterification reaction of free fatty acids and the transesterification reaction of fatty acid triglycerides attained upon treatment with supercritical methanol are determined. Relying on our analysis of the obtained equilibria for the esterification reaction of fatty acids and the transesterification reaction of triglycerides attained upon treatment with lower alcohols, we select the optimum conditions for performing the reaction in practice.
Experimental investigation of the phase equilibria in the carbon dioxide-propane-3 M MDEA system
Jou, F.Y.; Mather, A.E.; Otto, F.D.; Carroll, J.J.
1995-07-01
The treating of liquefied petroleum gas (LPG) to remove carbon dioxide and hydrogen sulfide using aqueous alkanolamine solutions is an important aspect of gas processing. One of the amines used in the natural gas industry is methyldiethanolamine (MDEA). Measurements of the phase equilibria in the carbon dioxide-propane-3 M MDEA system have been made at 25 and 40 C at pressures up to 15.5 MPa. Vapor-liquid, liquid-liquid, and vapor-liquid-liquid equilibria were determined. The vapor-liquid equilibrium data were compared with the model of Deshmukh and Mather.
Transport and Phase Equilibria Properties for Steam Flooding of Heavy Oils
Gabitto, Jorge; Barrufet, Maria
2001-12-18
The objectives of this research included experimental determination and rigorous modeling and computation of phase equilibria, volumetric, and transport properties of hydrocarbon/CO2/water mixtures at pressures and temperatures typical of steam injection processes for thermal recovery of heavy oils.
TOWARD A THEORY OF SUSTAINABLE SYSTEMS. FLUID PHASE EQUILIBRIA: JOURNAL ARTICLE
NRMRL/STD JOURNAL NRMRL-CIN-1364 Cabezas*, H., and Fath**, B.D. Toward a Theory of Sustainable Systems. Fluid Phase Equilibria (Nakanishi, K., Yasukiko, A., Miyano, Y. (Ed.), Elsevier Science B.V.) 194-197:3-14 (2002). EPA/600/J-02/186, www.elsevier.com/locate/fluid. 03/2...
Calculation of liquid water-hydrate-methane vapor phase equilibria from molecular simulations.
Jensen, Lars; Thomsen, Kaj; von Solms, Nicolas; Wierzchowski, Scott; Walsh, Matthew R; Koh, Carolyn A; Sloan, E Dendy; Wu, David T; Sum, Amadeu K
2010-05-01
Monte Carlo simulation methods for determining fluid- and crystal-phase chemical potentials are used for the first time to calculate liquid water-methane hydrate-methane vapor phase equilibria from knowledge of atomistic interaction potentials alone. The water and methane molecules are modeled using the TIP4P/ice potential and a united-atom Lennard-Jones potential, respectively. The equilibrium calculation method for this system has three components, (i) thermodynamic integration from a supercritical ideal gas to obtain the fluid-phase chemical potentials, (ii) calculation of the chemical potential of the zero-occupancy hydrate system using thermodynamic integration from an Einstein crystal reference state, and (iii) thermodynamic integration to obtain the water and guest molecules' chemical potentials as a function of the hydrate occupancy. The three-phase equilibrium curve is calculated for pressures ranging from 20 to 500 bar and is shown to follow the Clapeyron behavior, in agreement with experiment; coexistence temperatures differ from the latter by 4-16 K in the pressure range studied. The enthalpy of dissociation extracted from the calculated P-T curve is within 2% of the experimental value at corresponding conditions. While computationally intensive, simulations such as these are essential to map the thermodynamically stable conditions for hydrate systems. PMID:20392117
Phase equilibria modification by electric fields. 1998 annual progress report
Tsouris, C.
1998-06-01
'The objective of this project is to use electric fields to favorably manipulate the thermodynamic and transport properties of mixtures so that higher separation efficiencies can be achieved. The main focus is to understand and quantify the influence of electric fields on vapor-liquid, liquid-liquid, and solid-liquid systems. It is expected that this program will lead to greater separation efficiency in a wide range of environmental treatment processes, including solvent extraction, sorption, distillation, and stripping. Such processes are widely used by DOE for treatment of wastes and sites contaminated with heavy metals, radionuclides, and organic solvents. Particular examples of applications of vapor-liquid- equilibria modification can be found in the separation of volatile organic compounds by either stripping or distillation. Improvements can also be made in liquid-liquid-extraction processes of TRU, Sr, Tc, and Cs by both thermodynamic and transport enhancements.'
Qin, Sanbo; Zhou, Huan-Xiang
2016-08-25
Chemical potential is a fundamental property for determining thermodynamic equilibria involving exchange of molecules, such as between two phases of molecular systems. Previously, we developed the fast Fourier transform (FFT)-based method for Modeling Atomistic Protein-crowder interactions (FMAP) to calculate excess chemical potentials according to the Widom insertion. Intermolecular interaction energies were expressed as correlation functions and evaluated via FFT. Here, we extend this method to calculate liquid-liquid phase equilibria of macromolecular solutions. Chemical potentials are calculated by FMAP over a wide range of molecular densities, and the condition for coexistence of low- and high-density phases is determined by the Maxwell equal-area rule. When benchmarked on Lennard-Jones fluids, our method produces an accurate phase diagram at 18% of the computational cost of the current best method. Importantly, the gain in computational speed increases dramatically as the molecules become more complex, leading to many orders of magnitude in speed up for atomistically represented proteins. We demonstrate the power of FMAP by reporting the first results for the liquid-liquid coexistence curve of γII-crystallin represented at the all-atom level. Our method may thus open the door to accurate determination of phase equilibria for macromolecular mixtures such as protein-protein mixtures and protein-RNA mixtures, that are known to undergo liquid-liquid phase separation, both in vitro and in vivo. PMID:27327881
NASA Technical Reports Server (NTRS)
Heppenheimer, T. A.
1975-01-01
In the planar circular restricted three-body problem, the evolution of near-commensurable orbits is studied under change in the mass ratio, mu. The evolution involves preservation of two adiabatic invariants. Transition from circulation to libration may occur; such transitions are of two types. Type I transition occurs when the evolutionary track in phase space passes through near-zero eccentricity; as in the ordinary case (no transition), pre- and post-evolutionary states are linked by solution of a two-point boundary-value problem. Type II transition occurs when the evolutionary track encounters an unstable phase equilibrium or periodic orbit. There is then a discontinuous change in one adiabatic invariant, and pre- and post-evolutionary states are linked by solution of a three-point boundary-value problem. No evolutionary track can encounter a stable phase equilibrium, but the class of all stable phase equilibria is mapped into itself under mu change.
Spin State Equilibria of Asteroids due to YORP Effects
NASA Astrophysics Data System (ADS)
Golubov, Oleksiy; Scheeres, Daniel J.; Lipatova, Veronika
2016-05-01
Spins of small asteroids are controlled by the Yarkovsky--O'Keefe--Radzievskii--Paddack (YORP) effect. The normal version of this effect has two components: the axial component alters the rotation rate, while the obliquity component alters the obliquity. Under this model the rotation state of an asteroid can be described in a phase plane with the rotation rate along the polar radius and the obliquity as the polar angle. The YORP effect induces a phase flow in this plane, which determines the distribution of asteroid rotation rates and obliquities.We study the properties of this phase flow for several typical cases. Some phase flows have stable attractors, while in others all trajectories go to very small or large rotation rates. In the simplest case of zero thermal inertia approximate analytical solutions to dynamics equations are possible. Including thermal inertia and the Tangential YORP effect makes the possible evolutionary scenarios much more diverse. We study possible evolution paths and classify the most general trends. Also we discuss possible implications for the distribution of asteroid rotation rates and obliquities.A special emphasis is put on asteroid (25143) Itokawa, whose shape model is well determined, but who's measured YORP acceleration does not agree with the predictions of normal YORP. We show that Itokawa's rotational state can be explained by the presence of tangential YORP and that it may be in or close to a stable spin state equilibrium. The implications of such states will be discussed.
Thermodynamic calculations in the system CH4-H2O and methane hydrate phase equilibria
Circone, S.; Kirby, S.H.; Stern, L.A.
2006-01-01
Using the Gibbs function of reaction, equilibrium pressure, temperature conditions for the formation of methane clathrate hydrate have been calculated from the thermodynamic properties of phases in the system CH4-H 2O. The thermodynamic model accurately reproduces the published phase-equilibria data to within ??2 K of the observed equilibrium boundaries in the range 0.08-117 MPa and 190-307 K. The model also provides an estimate of the third-law entropy of methane hydrate at 273.15 K, 0.1 MPa of 56.2 J mol-1 K-1 for 1/n CH4??H 2O, where n is the hydrate number. Agreement between the calculated and published phase-equilibria data is optimized when the hydrate composition is fixed and independent of the pressure and temperature for the conditions modeled. ?? 2006 American Chemical Society.
Effects of gravity reduction on phase equilibria. Part 1: Unary and binary isostructural solids
NASA Technical Reports Server (NTRS)
Larson, D. J., Jr.
1975-01-01
Analysis of the Skylab II M553 Experiment samples resulted in the hypothesis that the reduced gravity environment was altering the melting and solidification reactions. A theoretical study was conducted to define the conditions under which such alteration of phase relations is feasible, determine whether it is restricted to space processing, and, if so, ascertain which alloy systems or phase reactions are most likely to demonstrate such effects. Phase equilibria of unary and binary systems with a single solid phase (unary and isomorphous) were considered.
Phase transitions and connectivity in three-dimensional vortex equilibria
Akao, J.H.
1994-05-01
The statistical mechanics of collections of closed self avoiding vortex loops on a lattice are studied. The system is related to the vortex form of the three dimensional XY model and to lattice vortex equilibrium models of turbulence. The system exhibits vortex connectivity and screening effects, and models in vorticity variables the superfluid transition. The equilibrium states of the system are simulated by a grand canonical Monte Carlo method. A set of geometric transformations for self-avoiding loops is developed. The numerical method employs histogram sampling techniques and utilizes a modification to the Metropolis flow which enhances efficiency. Results are given for a region in the temperature-chemical potential plane, where the chemical potential is related to the vortex fugacity. A line of second order transitions is identified at low temperature. The transition is shown to be a percolation threshold at which connected vortex loops of infinite size appear in the system. The nature of the transition supports the assumption that the lambda transition in bulk superfluid helium is driven by vortices. An asymptotic analysis is performed for the energy and entropy scaling of the system as functions of the system size and the lattice spacing. These estimates indicate that the infinite temperature line is a phase boundary between small scale fractal vortices and large scale smooth vortices. A suggestion is made that quantum vortices have uniform structure on the scale of the lattice spacing and lie in the positive temperature regime, while classical vortices have uniform structure on the scale of the domain and lie in the negative temperature regime.
Phase equilibria constraints on the chemical and physical evolution of the campanian ignimbrite
Fowler, S.J.; Spera, F.J.; Bohrson, W.A.; Belkin, H.E.; de Vivo, B.
2007-01-01
The Campanian Ignimbrite is a > 200 km3 trachyte-phonolite pyroclastic deposit that erupted at 39.3 ?? 0.1 ka within the Campi Flegrei west of Naples, Italy. Here we test the hypothesis that Campanian Ignimbrite magma was derived by isobaric crystal fractionation of a parental basaltic trachyandesitic melt that reacted and came into local equilibrium with small amounts (5-10 wt%) of crustal rock (skarns and foid-syenites) during crystallization. Comparison of observed crystal and magma compositions with results of phase equilibria assimilation-fractionation simulations (MELTS) is generally very good. Oxygen fugacity was approximately buffered along QFM+1 (where QFM is the quartz-fayalite-magnetite buffer) during isobaric fractionation at 0.15 GPa (???6 km depth). The parental melt, reconstructed from melt inclusion and host clinopyroxene compositions, is found to be basaltic trachyandesite liquid (51.1 wt% SiO2, 9.3 wt% MgO, 3 wt% H2O). A significant feature of phase equilibria simulations is the existence of a pseudo-invariant temperature, ???883??C, at which the fraction of melt remaining in the system decreases abruptly from ???0.5 to < 0.1. Crystallization at the pseudo-invariant point leads to abrupt changes in the composition, properties (density, dissolved water content), and physical state (viscosity, volume fraction fluid) of melt and magma. A dramatic decrease in melt viscosity (from 1700 Pa s to ???200 Pa s), coupled with a change in the volume fraction of water in magma (from ??? 0.1 to 0.8) and a dramatic decrease in melt and magma density acted as a destabilizing eruption trigger. Thermal models suggest a timescale of ??? 200 kyr from the beginning of fractionation until eruption, leading to an apparent rate of evolved magma generation of about 10-3 km3/year. In situ crystallization and crystal settling in density-stratified regions, as well as in convectively mixed, less evolved subjacent magma, operate rapidly enough to match this apparent
Phase Equilibria in DOPC/DPPC-d62/Cholesterol Mixtures
Davis, James H.; Clair, Jesse James; Juhasz, Janos
2009-01-01
Abstract There is broad interest in the question of fluid-fluid phase coexistence in membranes, in particular, whether evidence for liquid-disordered (ld)-liquid-ordered (lo) two-phase regions or membrane “rafts” can be found in natural membranes. In model membrane systems, such phase behavior is observed, and we have used deuterium nuclear magnetic resonance spectroscopy to map the phase boundaries of ternary mixtures containing 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), chain-perdeuterated 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC-d62), and cholesterol. For both this ternary model system and the binary DPPC-d62/cholesterol sytem, we present clear evidence for ld-lo two-phase coexistence. We have selected sample compositions to focus on this region of fluid-fluid phase coexistence and to determine its temperature and composition ranges. The deuterium nuclear magnetic resonance spectra for compositions near the ld-lo phase boundary at high cholesterol concentrations show evidence of exchange broadening or critical fluctuations in composition, similar to that reported by Vist and Davis. There appears to be a line of critical compositions ranging from 48°C for a DOPC/DPPC-d62/cholesterol composition of 0:75:25, to ∼−8°C for the composition 57:14:29. At temperatures below this two-phase region, there is a region of three-phase coexistence (ld-lo-gel). These results are collected and presented in terms of a partial ternary phase diagram that is consistent with previously reported results of Vist and Davis. PMID:19167302
Phase equilibria in a system of 'breathing' molecules
Wu, Jianzhong; Prausnitz, John
2001-09-30
It is now well known that details in the intermolecular potential can significantly affect the qualitative features of a phase diagram where temperature is plotted against density for the coexistence curves among fluid and solid phases. While previous calculations of phase diagrams have assumed a time-invariant potential function, this report concerns the phase diagram for ''breathing'' molecules, i.e., molecules whose strength of intermolecular attraction fluctuates in time. Such fluctuations can occur in biomacromolecules where an active site can switch between ''on'' and ''off'' positions. Phase-equilibrium calculations were performed for molecules that have a periodic (breathing) attractive force in addition to the conventional intermolecular forces. The phase diagram for such molecules is as expected when the ''breathing'' properties are independent of density. However, when (more realistically), the ''breathing'' properties are density dependent, the phase diagram exhibits dramatic changes. These calculations may be useful for interpreting experimental data for protein precipitation, for plaque formation in blood vessels and for scaffold-supported tissue formation.
Phase equilibria and crystal chemistry of rubidium niobates and rubidium tantalates
NASA Technical Reports Server (NTRS)
Minor, D. B.; Roth, R. S.; Parker, H. S.; Brower, W. S.
1977-01-01
The phase equilibria relations and crystal chemistry of portions of the Rb2O-Nb2O5 and Rb2O-Ta2O5 systems were investigated for structures potentially useful as ionic conductors. A hexagonal tungsten bronze-type (HTB) structure was found in both systems as well as three hexagonal phases with mixed HTB-pyrochlore type structures. Ion exchange experiments between various alkali ions are described for several phases. Unit cell dimensions and X-ray diffraction powder patterns are reported.
Phase equilibria and modeling of pyridinium-based ionic liquid solutions.
Domańska, Urszula; Królikowski, Marek; Ramjugernath, Deresh; Letcher, Trevor M; Tumba, Kaniki
2010-11-25
The phase diagrams of the ionic liquid (IL) N-butyl-4-methylpyridinium bis{(trifluoromethyl)sulfonyl}imide ([BM(4)Py][NTf(2)]) with water, an alcohol (1-butanol, 1-hexanol, 1-octanol, 1-decanol), an aromatic hydrocarbon (benzene, toluene, ethylbenzene, n-propylbenzene), an alkane (n-hexane, n-heptane, n-octane), or cyclohexane have been measured at atmospheric pressure using a dynamic method. This work includes the characterization of the synthesized compound by water content and also by differential scanning calorimetry. Phase diagrams for the binary systems of [BM(4)Py][NTf(2)] with all solvents reveal eutectic systems with regards to (solid-liquid) phase equilibria and show immiscibility in the liquid phase region with an upper critical solution temperature (UCST) in most of the mixtures. The phase equilibria (solid, or liquid-liquid) for the binary systems containing aliphatic hydrocarbons reported here exhibit the lowest solubility and the highest immiscibility gap, a trend which has been observed for all ILs. The reduction of experimental data has been carried out using the nonrandom two-liquid (NRTL) correlation equation. The phase diagrams reported here have been compared with analogous phase diagrams reported previously for systems containing the IL N-butyl-4-methylpyridinium tosylate and other pyridinium-based ILs. The influence of the anion of the IL on the phase behavior has been discussed. PMID:20964426
Phase equilibria in the neodymium–cadmium binary system
Skołyszewska-Kühberger, Barbara; Reichmann, Thomas L.; Ipser, Herbert
2014-01-01
The equilibrium phase diagram of the neodymium–cadmium system has been established by thermal, metallographic and X-ray analysis based on a study of 70 alloys. The system contains three congruently melting intermetallic compounds, i.e. NdCd (1040 °C), NdCd2 (995 °C), Nd11Cd45 (855 °C), and four incongruently melting compounds NdCd3 (860 °C), Nd13Cd58 (740 °C), NdCd6 (655 °C) and NdCd11 (520 °C). Four eutectic reactions are found in this binary system, i.e. at ∼25 at.% Cd and 770 °C, at 58 at.% Cd and 955 °C, at 79 at.% Cd and 850 °C, and very close to pure Cd at 318 °C, as well as one eutectoid reaction at ∼15 at.% Cd and 500 °C. The solid solubility of Nd in Cd is negligible. Dilatometric curves were recorded for three Nd–Cd compositions up to 4 at.% Cd, to accurately determine phase transitions between the solid solutions of Cd in the low- and high-temperature modification of Nd. PMID:25197164
Thermodynamic properties and phase equilibria of selected Heusler compounds
NASA Astrophysics Data System (ADS)
Yin, Ming
Heusler compounds are ternary intermetallics with many promising properties such as spin polarization and magnetic shape memory effect. A better understanding of their thermodynamic properties facilitates future design and development. Therefore, standard enthalpies of formation and heat capacities from room temperature to 1500 K of selected Heusler compounds X2YZ (X = Co, Fe, Ni, Pd, Rh, Ru; Y = Co, Cu, Fe, Hf, Mn, Ni, Ti, V, Zr; Z = Al, Ga, In, Si, Ge, Sn) and half-Heusler compounds XYSn (X = Au, Co, Fe, Ir, Ni, Pd, Pt, Rh; Y = Hf, Mn, Ti, Zr) were measured using high temperature direct reaction calorimetry. The measured standard enthalpies of formation were compared with those predicted from ab initio calculations and the extended semi-empirical Miedema's model. Trends in standard enthalpy of formation with respect to the periodic classification of elements were discussed. The effect of a fourth element (Co, Cu, Fe, Pd; Ti, V; Al, Ga, In, Si, Ge) on the standard enthalpy of formation of Ni2MnSn was also investigated. Lattice parameters of the compounds with an L21 structure were determined using X-ray powder diffraction analysis. Differential scanning calorimetry was used to determine melting points and phase transformation temperatures. Phase relationships were investigated using scanning electron microscopy with an energy dispersive spectrometer. The isothermal section of the Fe-Sn-Ti ternary system at 873 K was established using equilibrated alloys. Three ternary compounds including the Heusler compound Fe2SnTi were observed. A new ternary compound Fe5Sn9Ti 6 was reported and the crystal structure of FeSnTi2 was determined for the first time.
Phase equilibria of H2SO4, HNO3, and HCl hydrates and the composition of polar stratospheric clouds
NASA Technical Reports Server (NTRS)
Wooldridge, Paul J.; Zhang, Renyi; Molina, Mario J.
1995-01-01
Thermodynamic properties and phase equilibria behavior for the hydrates and coexisting pairs of hydrates of common acids which exist in the stratosphere are assembled from new laboratory measurements and standard literature data. The analysis focuses upon solid-vapor and solid-solid-vapor equilibria at temperatures around 200 K and includes new calorimetric and vapor pressure data. Calculated partial pressures versus 1/T slopes for the hydrates and coexisting hydrates agree well with experimental data where available.
Phase Equilibria of H2SO4, HNO3, and HCl Hydrates and the Composition of Polar Stratospheric Clouds
NASA Technical Reports Server (NTRS)
Wooldridge, Paul J.; Zhang, Renyi; Molina, Mario J.
1995-01-01
Thermodynamic properties and phase equilibria behavior for the hydrates and coexisting pairs of hydrates of common acids which exist in the stratosphere are assembled from new laboratory measurements and standard literature data. The analysis focuses upon solid-vapor and solid-solid-vapor equilibria at temperatures around 200 K and includes new calorimetric and vapor pressure data. Calculated partial pressures versus 1/T slopes for the hydrates and coexisting hydrates agree well with experimental data where available.
NASA Astrophysics Data System (ADS)
Ermoline, Alexandre
The general objective of this work is to develop an experimental technique for studying the high-temperature phase compositions and phase equilibria in molten metal-based binary and ternary systems, such as Zr-O-N, B-N-O, Al-O, and others. A specific material system of Zr-O-N was selected for studying and testing this technique. The information about the high-temperature phase equilibria in reactive metal-based systems is scarce and their studying is difficult because of chemical reactions occurring between samples and essentially any container materials, and causing contamination of the system. Containerless microgravity experiments for studying equilibria in molten metal-gas systems were designed to be conducted onboard of a NASA KC-135 aircraft flying parabolic trajectories. A uniaxial apparatus suitable for acoustic levitation, laser heating, and splat quenching of small samples was developed and equipped with computer-based controller and optical diagnostics. Normal-gravity tests were conducted to determine the most suitable operating parameters of the levitator by direct observations of the levitated samples, as opposed to more traditional pressure mapping of the acoustic field. The size range of samples that could be reliably heated and quenched in this setup was determined to be on the order of 1--3 mm. In microgravity experiments, small spherical specimens (1--2 mm diameter), prepared as pressed, premixed solid components, ZrO2, ZrN, and Zr powders, were acoustically levitated inside an argon-filled chamber at one atmosphere and heated by a CO2 laser. The levitating samples could be continuously laser heated for about 1 sec, resulting in local sample melting. The sample stability in the vertical direction was undisturbed by simultaneous laser heating. Oscillations of the levitating sample in the horizontal direction increased while it was heated, which eventually resulted in the movement of the sample away from its stable levitation position and the laser
Diffusion, phase equilibria and partitioning experiments in the Ni-Fe-Ru system
NASA Technical Reports Server (NTRS)
Blum, Joel D.; Wasserburg, G. J.; Hutcheon, I. D.; Beckett, J. R.; Stolper, E. M.
1989-01-01
Results are presented on thin-film diffusion experiments designed to investigate phase equilibria in systems containing high concentrations of Pt-group elements, such as Ni-Fe-Ru-rich systems containing Pt, at temperatures of 1273, 1073, and 873 K. The rate of Ru diffusion in Ni was determined as a function of temperature, and, in addition, the degree of Pt and Ir partitioning between phases in a Ni-Fe-Ru-rich system and of V between phases in a Ni-Fe-O-rich system at 873 were determined. It was found that Pt preferentially partitions into the (gamma)Ni-Fe phase, whereas Ir prefers the (epsilon)Ru-Fe phase. V partitions strongly into Fe oxides relative to (gamma)Ni-Fe. These results have direct application to the origin and thermal history of the alloys rich in Pt-group elements in meteorites.
Phases, phase equilibria, and phase rules in low-dimensional systems
Frolov, T.; Mishin, Y.
2015-07-28
We present a unified approach to thermodynamic description of one, two, and three dimensional phases and phase transformations among them. The approach is based on a rigorous definition of a phase applicable to thermodynamic systems of any dimensionality. Within this approach, the same thermodynamic formalism can be applied for the description of phase transformations in bulk systems, interfaces, and line defects separating interface phases. For both lines and interfaces, we rigorously derive an adsorption equation, the phase coexistence equations, and other thermodynamic relations expressed in terms of generalized line and interface excess quantities. As a generalization of the Gibbs phase rule for bulk phases, we derive phase rules for lines and interfaces and predict the maximum number of phases than may coexist in systems of the respective dimensionality.
Phases, phase equilibria, and phase rules in low-dimensional systems.
Frolov, T; Mishin, Y
2015-07-28
We present a unified approach to thermodynamic description of one, two, and three dimensional phases and phase transformations among them. The approach is based on a rigorous definition of a phase applicable to thermodynamic systems of any dimensionality. Within this approach, the same thermodynamic formalism can be applied for the description of phase transformations in bulk systems, interfaces, and line defects separating interface phases. For both lines and interfaces, we rigorously derive an adsorption equation, the phase coexistence equations, and other thermodynamic relations expressed in terms of generalized line and interface excess quantities. As a generalization of the Gibbs phase rule for bulk phases, we derive phase rules for lines and interfaces and predict the maximum number of phases than may coexist in systems of the respective dimensionality. PMID:26233156
Phase equilibria in the condensed system n-docosane-cyclododecane- n-decane
NASA Astrophysics Data System (ADS)
Shamitov, A. A.; Garkushin, I. K.; Kolyado, A. V.
2016-07-01
Phase equilibria in the system n-docosane-cyclododecane-n-decane are studied by means of differential thermal analysis. It is found that the system is of the eutectic type. The temperature of eutectic melting is found to be-34.9°C, the n-docosane content is 3.5 wt %, the n-decane content is 86.5 wt %, and the cyclododecane content is 10.0 wt %. It is concluded that the results can be used to create new optimal heatstorage materials.
Phase equilibria in a three-component water-soap-alcohol system. A thermodynamic model
Joensson, B.; Wennerstroem, H.
1987-01-15
A thermodynamic model is presented for ternary systems consisting of ionic surfactant-long-chain alcohol-water. The important contributions to the model free energy are (i) an electrostatic term; (ii) a free energy term; (iii) four entropy terms; (iv) constraints imposed by molecular packing restrictions; and (v) a hydration force. The free energy expressions are developed for (spherical) micellar solutions, normal hexagonal liquid crystals, lamellar liquid crystals, reversed hexagonal liquid crystals, and inverted (spherical) micellar solutions. For all these types of phases the aggregate geometries are optimized and the relative stabilities are determined. The phase equilibria are determined by deriving explicit expressions for the chemical potentials of the three components and using the criterion that they should be equal for phases in equilibrium. The model gives a nearly quantitative description of the equilibria in the test system potassium decanoate-octanol-water. The general conclusions are (i) at high ratios of ionic surfactant to alcohol the dominating factor is the electrostatics, with an additional effect from the fact that the alcohol decreases the free energy of the polar-apolar interface; (ii) the stability of the inverted micellar system is greatly influenced by the entropy of mixing between the palisade layer and the bulk alcohol medium; (iii) at low water contents one has to invoke the occurrence of a hydration force.
On the question of phase equilibria in the succinonitrile-(D)camphor system
NASA Astrophysics Data System (ADS)
Witusiewicz, V. T.; Hecht, U.; Rex, S.
2013-07-01
Alloys from the succinonitrile-(D)camphor (SCN-DC) system are widely used as model alloys for the in situ investigation of solidification using light optical microscopy, but literature on the binary phase diagram is contradictory with respect to the solubility limit of DC in (SCN). Phase equilibria of the system were therefore revisited experimentally and critically assessed in the present work. The results prove that the maximum solubility of DC in the succinonitrile solid solution (SCN) is far less 1 wt% and the volume fraction of the (DC) phase in the eutectic solid is 23.3%. On this basis and on recently reported experimental data the CALPHAD description of the SCN-DC system was re-optimized.
NASA Astrophysics Data System (ADS)
Suntsov, Yu. K.; Goryunov, V. A.; Chuikov, A. M.; Meshcheryakov, A. V.
2016-08-01
The boiling points of solutions of five binary systems are measured via ebulliometry in the pressure range of 2.05-103.3 kPa. Equilibrium vapor phase compositions, the values of the excess Gibbs energies, enthalpies, and entropies of solution of these systems are calculated. Patterns in the changes of phase equilibria and thermodynamic properties of solutions are established, depending on the compositions and temperatures of the systems. Liquid-vapor equilibria in the systems are described using the equations of Wilson and the NRTL (Non-Random Two-Liquid Model).
NASA Astrophysics Data System (ADS)
Budkov, Yu. A.; Kolesnikov, A. L.; Georgi, N.; Nogovitsyn, E. A.; Kiselev, M. G.
2015-11-01
We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and predict a liquid-liquid phase separation induced by a strong correlation attraction. As a reference system we choose a set of two subsystems - charged macromolecules immersed in a structureless oppositely charged background created by counterions (polymer one component plasma) and counterions immersed in oppositely charged background created by polymer chains (hard-core one component plasma). We calculate the excess free energy of polymer one component plasma in the framework of Modified Random Phase Approximation, whereas a contribution of charge densities fluctuations of neutralizing backgrounds we evaluate at the level of Gaussian approximation. We show that our theory is in a very good agreement with the results of Monte-Carlo and MD simulations for critical parameters of liquid-liquid phase separation and osmotic pressure in a wide range of monomer concentration above the critical point, respectively.
Planetary phase equilibria - Application to formation of earth, Venus and Mercury
NASA Astrophysics Data System (ADS)
Saxena, S. K.
1981-06-01
Calculations of phase equilibria in a solar mixture with variable hydrogen abundance show that the major element chemical composition of the earth and Venus can be simply explained by their formation in equilibrium at 800 and 1000 K, respectively, at a pressure of 0.001 atm, provided that there is an iron loss from the region of proto-Venus relative to the solar nebula. The calculated mineralogical chemical compositions of the two planets are in excellent agreement with the available chemical and physical data. Phase equilibrium calculations at 1500 K and 0.001 atm show that nearly 96% of the silicates and 81% of metal must have been lost from the region of proto-Mercury.
Phase equilibria of the magnesium sulfate-water system to 4 kbars
NASA Technical Reports Server (NTRS)
Hogenboom, D. L.; Kargel, J. S.; Ganasan, J. P.; Lee, L.
1993-01-01
Magnesium sulfate is the most abundant salt in carbonaceous chondrites, and it may be important in the low-temperature igneous evolution and aqueous differentiation of icy satellites and large chondritic asteroids. Accordingly, we are investigating high-pressure phase equilibria in MgSO4-H2O solutions under pressures up to four kbars. An initial report was presented two years ago. This abstract summarizes our results to date including studies of solutions containing 15.3 percent, 17 percent, and 22 percent MgSO4. Briefly, these results demonstrate that increasing pressure causes the eutectic and peritectic compositions to shift to much lower concentrations of magnesium sulfate, and the existence of a new low-density phase of magnesium sulfate hydrate.
Exact calculations of phase and membrane equilibria for complex fluids by Monte Carlo simulation
Panagiotopoulos, A.Z.
1990-08-28
The general objective of this project is the investigation of phase equilibria for complex fluids using a novel methodology, Monte Carlo simulation in the Gibbs ensemble. The methodology enables the direct determination of the properties of two coexisting fluid phases (e.g. a liquid at equilibrium with its vapor) from a single computer experiment, and is applicable to multicomponent systems with arbitrary equilibrium constraints imposed. The specific goals of this work are to adapt the Gibbs technique to (a) highly asymmetric mixtures with large differences in size and potential energies of interaction (b) chain molecules and (c) ionic systems. Significant progress has been made in all three areas. In this paper, we will briefly describe the progress made in each area, using the same numbering scheme for the tasks as in the original proposal.
Planetary phase equilibria - Application to formation of earth, Venus and Mercury
NASA Technical Reports Server (NTRS)
Saxena, S. K.
1981-01-01
Calculations of phase equilibria in a solar mixture with variable hydrogen abundance show that the major element chemical composition of the earth and Venus can be simply explained by their formation in equilibrium at 800 and 1000 K, respectively, at a pressure of 0.001 atm, provided that there is an iron loss from the region of proto-Venus relative to the solar nebula. The calculated mineralogical chemical compositions of the two planets are in excellent agreement with the available chemical and physical data. Phase equilibrium calculations at 1500 K and 0.001 atm show that nearly 96% of the silicates and 81% of metal must have been lost from the region of proto-Mercury.
NASA Astrophysics Data System (ADS)
Suntsov, Yu. K.; Vlasov, M. V.; Chuikov, A. M.
2015-06-01
The boiling points of solutions of five binary systems are measured using the ebulliometric method in the pressure range of 4.4-101.3 kPa. Compositions of the equilibrium vapor phases of systems are calculated, based on the constructed pressure isotherms of saturated vapor. The values of excess Gibbs energy and the enthalpy and entropy of solutions are calculated from the data on the liquid-vapor equilibrium. The patterns of change in the phase equilibria and thermodynamic properties of the solutions are established, based on the composition and temperature of the systems. The liquid-vapor equilibrium of systems is described using the equations of Wilson and the NRTL (Non-Random Two-Liquid model).
Bayesian Nash equilibria using extended Werner-like states
NASA Astrophysics Data System (ADS)
Alid-Vaccarezza, M.; Soto, M. E.
2016-07-01
We study quantum strategies in games of incomplete information using a formalism of game theory based on multi-sector probability matrix. We analyze an extension of the well-known game of Battle of Sexes using an extended Werner-like state focusing in how its mixedness and entanglement affect the Bayesian Nash payoffs of the player. It is shown that entanglement is needed to outperform classical payoffs but not all entangled states are useful due to the presence of mixedness. A threshold for the mixedness parameter and the minimum entanglement value were found.
Water under-saturated phase equilibria of basaltic andesites from Westdahl volcano, Alaska
NASA Astrophysics Data System (ADS)
Rader, E. L.; Larsen, J.
2008-12-01
The two most abundant gases released from magmatic systems are typically H2O and CO2, however, most phase equilibria studies examining crystallization applied to natural magmatic systems over the past 200 years have relied on H2O-saturated conditions. We will present the results of new phase equilibria experiments run using natural basaltic andesite starting materials from the 1991-1992 eruption of Westdahl volcano, Alaska, examining both H2O-saturated and undersaturated conditions, using a fixed ratio of XH2O ~0.7 and XCO2 ~0.3 in the total volatile budget. The experiments were conducted at total pressures (PTotal) of 0-200 MPa and 900-1050 °C, and fO2 set to the Ni-NiO buffer. Experiments were loaded into gold and Au75Pd25 capsules, and run in a TZM alloy pressure vessel for 48 hours before rapid quenching while still at pressure. After quenching, samples were polished and examined by microprobe and reflective microscopy. Identified mineral phases include plagioclase, clinopyroxene, Fe-Ti oxides, and minor orthopyroxene in both water-saturated and under- saturated experiments. A ~25 to 50 °C shift in temperature, at similar pressures is observed in the plagioclase and pyroxene stability curves when CO2 is added. Solubility models predict relatively low amounts of CO2 dissolved in the melt at similar conditions. Thus, our experiments indicate a significant effect of CO2 on the crystallization of mafic magmas at crustal pressures in volcanic arcs.
The systems Sr-Zn-{l_brace}Si,Ge{r_brace}: Phase equilibria and crystal structure of ternary phases
Romaka, V.V.; Falmbigl, M.; Grytsiv, A.; Rogl, P.
2012-02-15
Phase relations have been established by electron probe microanalysis (EPMA) and X-ray powder diffraction (XPD) for the Sr-poor part of the ternary systems Sr-Zn-Si at 800 Degree-Sign C and Sr-Zn-Ge at 700 Degree-Sign C. In the Sr-Zn-Si system one new ternary compound SrZn{sub 2+x}Si{sub 2-x} (0{<=}x{<=}0.45) with CeAl{sub 2}Ga{sub 2} structure and a statistical mixture of Zn/Si in the 4e site was found. Neither a type-I nor a type-IX clathrate phase was encountered. This system is characterized by formation of two further phases, i.e. SrZn{sub 1-x}Si{sub 1+x} with ZrBeSi-type (0.16{<=}x{<=}0.22) and SrZn{sub 1-x}Si{sub 1+x} with AlB{sub 2}-type (0.35{<=}x{<=}0.65) with a random distribution of Zn/Si atoms in the 2c site. For the Sr-Zn-Ge system, the homogeneity regions of the isotypic phases SrZn{sub 1-x}Ge{sub 1+x} with ZrBeSi-type (0{<=}x{<=}0.17) and AlB{sub 2}-type (0.32{<=}x{<=}0.56), respectively, have been determined. Whereas the germanide SrZn{sub 2+x}Ge{sub 2-x} (CeAl{sub 2}Ga{sub 2}-type) is characterized by a homogeneity region (0{<=}x{<=}0.5), the clathrate type-I phase Sr{sub 8}Zn{sub 8}Ge{sub 38} shows a point composition. - Graphical abstract: Phase equilibria of ternary compounds in the Sr-Zn-Si-system at 800 Degree-Sign C. Highlights: Black-Right-Pointing-Pointer Phase equilibria in the Sr-Zn-Si-system are established at 800 Degree-Sign C. Black-Right-Pointing-Pointer Phase equilibria in the Sr-Zn-Ge-system are established at 700 Degree-Sign C. Black-Right-Pointing-Pointer Crystal structures of the ternary compounds were confirmed by X-ray powder diffraction. Black-Right-Pointing-Pointer All ternary compounds except the clathrate-I in the Ge-system are characterized by a homogeneity region.
Viscous evolution of point vortex equilibria: The collinear state
NASA Astrophysics Data System (ADS)
Jing, Fangxu; Kanso, Eva; Newton, Paul K.
2010-12-01
We describe the viscous evolution of a collinear three-vortex structure that corresponds initially to an inviscid point vortex fixed equilibrium, with the goal of elucidating some of the main transient dynamical features of the flow. Using a multi-Gaussian "core-growth" type of model, we show that the system immediately begins to rotate unsteadily, a mechanism we attribute to a "viscously induced" instability. We then examine in detail the qualitative and quantitative evolution of the system as it evolves toward the long-time asymptotic Lamb-Oseen state, showing the sequence of topological bifurcations that occur both in a fixed reference frame and in an appropriately chosen rotating reference frame. The evolution of passive particles in this viscously evolving flow is shown and interpreted in relation to these evolving streamline patterns.
Exploring fluctuations and phase equilibria in fluid mixtures via Monte Carlo simulation
NASA Astrophysics Data System (ADS)
Denton, Alan R.; Schmidt, Michael P.
2013-03-01
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo (GEMC), which allows direct computation of phase coexistence curves of model fluids by assigning each phase to its own simulation cell. When one or both of the phases can be modelled virtually via an analytic free energy function (Mehta and Kofke 1993 Mol. Phys. 79 39), the GEMC method takes on new pedagogical significance as an efficient means of analysing fluctuations and illuminating the statistical foundation of phase behaviour in finite systems. Here we extend this virtual GEMC method to binary fluid mixtures and demonstrate its implementation and instructional value with two applications: (1) a lattice model of simple mixtures and polymer blends and (2) a free-volume model of a complex mixture of colloids and polymers. We present algorithms for performing Monte Carlo trial moves in the virtual Gibbs ensemble, validate the method by computing fluid demixing phase diagrams, and analyse the dependence of fluctuations on system size. Our open-source simulation programs, coded in the platform-independent Java language, are suitable for use in classroom, tutorial, or computational laboratory settings.
NASA Astrophysics Data System (ADS)
Lesnov, A. E.; Golovkina, A. V.; Kudryashova, O. S.; Denisova, S. A.
2016-08-01
Phase equilibria in layering systems of water, polyethyleneglycol ethers of monoethanolamides of synthetic fatty acids (SFAs) (synthamide-5), and ammonium chloride are studied. The possibility of using such systems for the liquid extraction of metal ions is evaluated. The effect the nature of salting-out agents has on the processes of segregation of the systems has been considered.
Sokkalingam, Nandhini; Kamath, Ganesh; Coscione, Maria; Potoff, Jeffrey J
2009-07-30
The transferable potentials for phase equilibria force field is extended to dimethylmethylphosphonate (DMMP), sarin, and soman by introducing a new interaction site representing the phosphorus atom. Parameters for the phosphorus atom are optimized to reproduce the liquid densities at 303 and 373 K and the normal boiling point of DMMP. Calculations for sarin and soman are performed in predictive mode, without further parameter optimization. Vapor-liquid coexistence curves, critical properties, vapor pressures and heats of vaporization are predicted over a wide range of temperatures with histogram reweighting Monte Carlo simulations in the grand canonical ensemble. Excellent agreement with experiment is achieved for all compounds, with unsigned errors of less than 1% for vapor pressures and normal boiling points and under 5% for heats of vaporization and liquid densities at ambient conditions. PMID:19719285
Planet Alsioff - A problem set for students of phase equilibria or metamorphic petrology
NASA Technical Reports Server (NTRS)
Burt, Donald M.
1988-01-01
This paper presents a problem set that contains questions for students of phase equilibria or metamorphic petrology concerning a hypothetical planet Alsioff, for which incomplete data are given. On this panet, the SiF4 is the major volatile and Al, Si, O, and F are the only elements present. Progressive metamorphism on Alsioff mainly involves devolatilization of fluid SiF4. The problem set includes ten questions. Some of these are concerned with possible chemical reactions that should affect water, wollastonite, or Ca-SiO3 exposed to the atmosphere of Alsioff; the mechanism of controls of the O2 and F2 contents of the Alsioffian atmosphere; and the devolatilization reactions involving SiF4 with progressive thermal metamorphism.
Phase equilibria constraints on the chemistry of hot spring fluids at mid-ocean ridges
Seyfried, W.E. Jr.; Ding, K.; Berndt, M.E. )
1991-12-01
Recent advances in experimental and theoretical geochemistry have made it possible to assess both homogeneous and heterogeneous equilibria involving a wide range of aqueous species at temperatures and pressures appropriate to model hydrothermal alteration processes at mid-ocean ridges. The authors have combined selected aspects of the chemistry of hot spring fluids with constraints imposed by a geologically reasonable assemblage of minerals in the system Na{sub 2}O-K{sub 2}O-CaO-MgO-FeO-Fe{sub 2}O{sub 3}-Al{sub 2}O{sub 3}-SiO{sub 2}-H{sub 2}O-HCl-H{sub 2}S to assess the effect of temperature on the composition of the aqueous phase and the activities of mineral components in plagioclase and epidote solid solutions. Assuming fO{sub 2(g)} and fS{sub 2(g)} controlled by pyrite-pyrrhotite-magnetite equilibria, a constant dissolved Ca concentration, and a dissolved Cl concentration equivalent to that of seawater, increasing temperature from 250 to 400C at 500 bars results in systematic changes in the composition of mineral phases, which in turn constrain pH and the distribution of aqueous species. The model predicts that dissolved concentrations of Fe, SiO{sub 2}, K, H{sub 2}S, and H{sub 2} increase, while Na and pH{sub (25C)} decrease with increasing temperature. That many hot springs vent fluids are characterized by variable degrees of conductive heat loss renders measured temperatures unreliable as indicators of the maximum temperature of subseafloor hydrothermal alteration processes. The implications of this are significant for hot spring fluids which reveal large Cl variations relative to seawater, since likely mechanisms to account for such variability typically require temperatures in excess of those inferred for subseafloor reaction zones by simply correcting measured temperatures for the effects of adiabatic cooling.
Ternary compounds and phase equilibria in Ti-Ge-C and Ti-Ge-B
Kephart, J.S.; Carim, A.H.
1998-09-01
Bulk samples of nearly single-phase Ti{sub 2}GeC and Ti{sub 3}GeC{sub 2} were fabricated using a synthesis process similar to one developed to produce bulk Ti{sub 3}SiC{sub 2}. Elemental powders were stored and mixed under argon and 2 g pellets were uniaxially pressed and encapsulated in quartz under vacuum for annealing. Additional samples were synthesized to establish the isothermal section of the ternary Ti-Ge-C phase diagram at 1200 C. The only ternary compounds present were Ti{sub 3}GeC{sub 2} and Ti{sub 2}GeC, and the equilibria between these and other phases in the system were established for the first time. Attempts at substituting boron for carbon in Ti{sub 3}GeC{sub 2} and Ti{sub 2}GeC by the same technique proved unsuccessful. The phase distributions in Ti-Ge-B samples at 1200 C were consistent with a previously established ternary diagram at 700 C which indicated that no ternary phases of this or any other type are present at equilibrium in the Ti-Ge-B system.
Phase equilibria in the iron oxide-cobalt oxide-phosphorus oxide system
NASA Technical Reports Server (NTRS)
De Guire, Mark R.; Prasanna, T. R. S.; Kalonji, Gretchen; O'Handley, Robert C.
1987-01-01
Two novel ternary compounds are noted in the present study of 1000 C solid-state equilibria in the Fe-Co-P-O system's Fe2O3-FePO4-Co3(Po4)2-CoO region: CoFe(PO4)O, which undergoes incongruent melting at 1130 C, and Co3Fe4(PO4)6, whose incongruent melting occurs at 1080 C. The liquidus behavior-related consequences of rapidly solidified cobalt ferrite formation from cobalt ferrite-phosphate melts are discussed with a view to spinel formation. It is suggested that quenching from within the spinel-plus-liquid region may furnish an alternative to quenching a homogeneous melt.
Phase Equilibria of the Fe-Ni-Sn Ternary System at 270°C
NASA Astrophysics Data System (ADS)
Huang, Tzu-Ting; Lin, Shih-Wei; Chen, Chih-Ming; Chen, Pei Yu; Yen, Yee-Wen
2016-07-01
The Fe-42 wt.% Ni alloy, also known as a 42 invar alloy (Alloy 42), is used as a lead-frame material because its thermal expansion coefficient is much closer to Si substrate than Cu or Ni substrates. In order to enhance the wettability between the substrate and solder, the Sn layer was commonly electroplated onto the Alloy 42 surface. A clear understanding of the phase equilibria of the Fe-Ni-Sn ternary system is necessary to ensure solder-joint reliability between Sn and Fe-Ni alloys. To determine the isothermal section of the Fe-Ni-Sn ternary system at 270°C, 26 Fe-Ni-Sn alloys with different compositions were prepared. The experimental results confirmed the presence of the Fe3Ni and FeNi phases at 270°C. Meanwhile, it observed that the isothermal section of the Fe-Ni-Sn ternary system was composed of 11 single-phase regions, 19 two-phase regions and nine tie-triangles. Moreover, no ternary compounds were found in the Fe-Ni-Sn system at 270°C.
The heat-capacity of ilmenite and phase equilibria in the system Fe-T-O
Anovitz, Lawrence M.; Treiman, A.H.; Essene, E.J.; Hemingway, B.S.; Westrum, E.F., Jr.; Wall, V.J.; Burriel, R.; Bohlen, S.R.
1985-01-01
Low temperature adiabatic calorimetry and high temperature differential scanning calorimetry have been used to measure the heat-capacity of ilmenite (FeTiO3) from 5 to 1000 K. These measurements yield S2980 = 108.9 J/(mol ?? K). Calculations from published experimental data on the reduction of ilmenite yield ??2980(I1) = -1153.9 kJ/(mol ?? K). These new data, combined with available experimental and thermodynamic data for other phases, have been used to calculate phase equilibria in the system Fe-Ti-O. Calculations for the subsystem Ti-O show that extremely low values of f{hook}O2 are necessary to stabilize TiO, the mineral hongquiite reported from the Tao district in China. This mineral may not be TiO, and it should be re-examined for substitution of other elements such as N or C. Consideration of solid-solution models for phases in the system Fe-Ti-O allows derivation of a new thermometer/oxybarometer for assemblages of ferropseudobrookite-pseudobrookitess and hematite-ilmenitess. Preliminary application of this new thermometer/oxybarometer to lunar and terrestrial lavas gives reasonable estimates of oxygen fugacities, but generally yields subsolidus temperatures, suggesting re-equilibration of one or more phases during cooling. ?? 1985.
The heat-capacity of ilmenite and phase equilibria in the system Fe-T-O
NASA Astrophysics Data System (ADS)
Anovitz, Lawrence M.; Treiman, Allan H.; Essene, Eric J.; Hemingway, Bruce S.; Westrum, Edgar F., Jr.; Wall, Victor J.; Burriel, Ramón; Bohlen, Steven R.
1985-10-01
Low temperature adiabatic calorimetry and high temperature differential scanning calorimetry have been used to measure the heat-capacity of ilmenite (FeTiO 3) from 5 to 1000 K. These measurements yield S2980 = 108.9 J/( mol · K). Calculations from published experimental data on the reduction of ilmenite yield Δ2980( I1) = -1153.9 kJ/( mol · K). These new data, combined with available experimental and thermodynamic data for other phases, have been used to calculate phase equilibria in the system Fe-Ti-O. Calculations for the subsystem Ti-O show that extremely low values of ƒO 2 are necessary to stabilize TiO, the mineral hongquiite reported from the Tao district in China. This mineral may not be TiO, and it should be re-examined for substitution of other elements such as N or C. Consideration of solid-solution models for phases in the system Fe-Ti-O allows derivation of a new thermometer/oxybarometer for assemblages of ferropseudobrookite-pseudobrookite ss and hematite-ilmenite ss. Preliminary application of this new thermometer/oxybarometer to lunar and terrestrial lavas gives reasonable estimates of oxygen fugacities, but generally yields subsolidus temperatures, suggesting re-equilibration of one or more phases during cooling.
Phase Equilibria Studies in the SiO2-K2O-CaO System
NASA Astrophysics Data System (ADS)
Chen, Mao; Hou, Xinmei; Chen, Junhong; Zhao, Baojun
2016-06-01
Phase equilibria in the SiO2-K2O-CaO system have been experimentally investigated in the SiO2-rich area. High-temperature equilibration, rapid quenching, and electron probe X-ray microanalysis (EPMA) techniques have been used in this study. K2O may vaporize during EPMA measurements causing significant uncertainties. In the present study, optimum EPMA operating conditions have been determined in order to accurately measure K2O concentrations in the quenched samples. The compositions of all phases present in the quenched sample were measured using EPMA with optimum operating parameters. The following primary phase fields were identified in the composition range investigated: SiO2, CaO·SiO2, 2CaO·SiO2, K2O·2CaO·2SiO2, and K2O·6CaO·4SiO2. The isotherms between 1273 K and 1473 K (1000 °C and 1200 °C) in these primary phase fields have been determined. The presence of the compounds K2O·2CaO·2SiO2 and K2O·6CaO·4SiO2 has been confirmed.
Phase equilibria and liquid phase epitaxy growth of PbSnSeTe lattice matched to PbSe
NASA Technical Reports Server (NTRS)
Mccann, Patrick J.; Fonstad, Clifton G.; Fuchs, Jacob; Feit, Ze'ev
1987-01-01
The necessary phase diagram data for growing lattice-matched layers of PbSnSeTe on PbSe are presented. Solid compounds of Pb(1-x)Sn(x)Se(1-y)Te(y) lattice-matched to PbSe were grown from liquid melts consisting of (Pb/1-x/Sn/x/)(1-z)(Se/1-y/Te/y/)(z); phase equilibria data were determined together with liquidus data for values of x(liquid) from 0 to 40 percent and y(liquid) from 0 to 40 percent for temperatures between 450 and 540 C. It was found that relatively large amounts of Te must be added to the melt to achieve lattice matching because of its low segregation coefficient relative to Se. A significant lattice-pulling effect was discovered for the 5-percent Sn case, and a similar effect is expected for the 10- and 20-percent Sn cases.
NASA Astrophysics Data System (ADS)
Mullen, E.; McCallum, I. S.
2009-12-01
Basalts in continental arcs are volumetrically subordinate to andesites and this is the case for Mt. Baker in the northern Cascade magmatic arc. However, basalts provide indirect evidence on mantle compositions and processes that produce magmas parental to the abundant andesites and dacites of the stratocones. Basalts at Mt. Baker erupted from monogenetic vents peripheral to the andesitic stratocone. Flows are variable in composition; some samples would more appropriately be classified as basaltic andesites. The “basalts” have relatively low Mg/(Mg+Fe) indicating that they have evolved from their original compositions. Samples studied are Park Butte, Tarn Plateau, Lk. Shannon, Sulphur Cr. basalts, and Cathedral Crag, Hogback, and Rankin Ridge basaltic andesites. Mt. Baker lavas belong to the calc-alkaline basalt suite (CAB) defined by Bacon et al. (1997) and preserve arc geochemical features. High alumina olivine tholeiite (HAOT) are absent. Equilibrium mineral pairs and whole rock compositions were used to calculate pre-eruptive temperatures, water contents, and redox states of the “basalts.” All samples have zoned olivine phenocrysts with Fo68 to Fo87 cores and chromite inclusions. Cpx and zoned plagioclase occur in all flows, but opx occurs only in Cathedral Crag, Rankin Ridge, and Tarn Plateau. Ti-magnetite and ilmenite coexist in all flows except for Sulphur Cr., Lk. Shannon and Hogback, which contain a single Fe-Ti oxide. Liquidus temperatures range from 1080 to 1232°C and are negatively correlated with water contents. Water contents estimated using liquidus depression due to H2O (0.8 to 5.4 wt.%) agree well with plag core-whole rock equilibria estimates (1.2 to 3.9 wt.%). Park Butte, Sulphur Cr. and Lk. Shannon had <1.5 wt.% H2O, and Cathedral Crag is most hydrous. Redox states from ol-chr pairs (QFM +0.1 to +2.8) and Fe-Ti oxide pairs (QFM -0.6 to +1.8) indicate that Park Butte and Sulphur Cr. are most oxidized and Cathedral Crag most reduced
Direct molecular dynamics simulation of liquid-solid phase equilibria for a three-component plasma.
Hughto, J; Horowitz, C J; Schneider, A S; Medin, Zach; Cumming, Andrew; Berry, D K
2012-12-01
The neutron-rich isotope ²²Ne may be a significant impurity in carbon and oxygen white dwarfs and could impact how the stars freeze. We perform molecular dynamics simulations to determine the influence of ²²Ne in carbon-oxygen-neon systems on liquid-solid phase equilibria. Both liquid and solid phases are present simultaneously in our simulation volumes. We identify liquid, solid, and interface regions in our simulations using a bond angle metric. In general we find good agreement for the composition of liquid and solid phases between our MD simulations and the semianalytic model of Medin and Cumming. The trace presence of a third component, neon, does not appear to strongly impact the chemical separation found previously for two-component carbon and oxygen systems. This suggests that small amounts of ²²Ne may not qualitatively change how the material in white dwarf stars freezes. However, we do find systematically lower melting temperatures (higher Γ) in our MD simulations compared to the semianalytic model. This difference seems to grow with impurity parameter Q_{imp} and suggests a problem with simple corrections to the linear mixing rule for the free energy of multicomponent solid mixtures that is used in the semianalytic model. PMID:23368065
Direct molecular dynamics simulation of liquid-solid phase equilibria for a three-component plasma
NASA Astrophysics Data System (ADS)
Hughto, J.; Horowitz, C. J.; Schneider, A. S.; Medin, Zach; Cumming, Andrew; Berry, D. K.
2012-12-01
The neutron-rich isotope 22Ne may be a significant impurity in carbon and oxygen white dwarfs and could impact how the stars freeze. We perform molecular dynamics simulations to determine the influence of 22Ne in carbon-oxygen-neon systems on liquid-solid phase equilibria. Both liquid and solid phases are present simultaneously in our simulation volumes. We identify liquid, solid, and interface regions in our simulations using a bond angle metric. In general we find good agreement for the composition of liquid and solid phases between our MD simulations and the semianalytic model of Medin and Cumming. The trace presence of a third component, neon, does not appear to strongly impact the chemical separation found previously for two-component carbon and oxygen systems. This suggests that small amounts of 22Ne may not qualitatively change how the material in white dwarf stars freezes. However, we do find systematically lower melting temperatures (higher Γ) in our MD simulations compared to the semianalytic model. This difference seems to grow with impurity parameter Qimp and suggests a problem with simple corrections to the linear mixing rule for the free energy of multicomponent solid mixtures that is used in the semianalytic model.
Postperovskite phase equilibria in the MgSiO3-Al2O3 system.
Tsuchiya, Jun; Tsuchiya, Taku
2008-12-01
We investigate high-P,T phase equilibria of the MgSiO(3)-Al(2)O(3) system by means of the density functional ab initio computation methods with multiconfiguration sampling. Being different from earlier studies based on the static substitution properties with no consideration of Rh(2)O(3)(II) phase, present calculations demonstrate that (i) dissolving Al(2)O(3) tends to decrease the postperovskite transition pressure of MgSiO(3) but the effect is not significant ( approximately -0.2 GPa/mol% Al(2)O(3)); (ii) Al(2)O(3) produces the narrow perovskite+postperovskite coexisting P,T area (approximately 1 GPa) for the pyrolitic concentration (x(Al2O3) approximately 6 mol%), which is sufficiently responsible to the deep-mantle D'' seismic discontinuity; (iii) the transition would be smeared (approximately 4 GPa) for the basaltic Al-rich composition (x(Al2O3) approximately 20 mol%), which is still seismically visible unless iron has significant effects; and last (iv) the perovskite structure spontaneously changes to the Rh(2)O(3)(II) with increasing the Al concentration involving small displacements of the Mg-site cations. PMID:19036928
Phase equilibria and modeling of ammonium ionic liquid, C2NTf2, solutions.
Domańska, Urszula; Marciniak, Andrzej; Królikowski, Marek
2008-01-31
Novel quaternary ammonium ionic liquid, ethyl(2-hydroxyethyl)dimethylammonium bis(trifluomethylsulfonyl)imide (C2NTf2), has been prepared from N,N-dimethylethanolamine as a substrate. The paper includes a specific basic characterization of the synthesized compound by NMR and the basic thermophysical properties: the melting point, enthalpy of fusion, enthalpy of solid-solid phase transition, glass transition determined by the differential scanning calorimetry (DSC), temperature of decomposition, and water content. The density of the new compound was measured. The solid-liquid or liquid-liquid phase equilibria of binary mixtures containing {C2NTf2+water or an alcohol (propan-1-ol, butan-1-ol, hexan-1-ol, octan-1-ol, decan-1-ol), aromatic hydrocarbons (benzene, toluene), aliphatic hydrocarbons (n-hexane, n-octane), dimethylsulfoxide (DMSO), or tetrahydrofuran (THF)} have been measured by a dynamic method in a wide range of temperatures from 230 to 430 K. These data were correlated by means of the nonrandom two-liquid (NRTL) equation utilizing temperature-dependent parameters derived from the solid-liquid or liquid-liquid equilibrium. From the solubility results, the negative value of the partition coefficient of ionic liquid in binary system octan-1-ol/water (log P) at 298.15 K has been calculated. PMID:18179194
NASA Astrophysics Data System (ADS)
Semenov, K. N.; Charykov, N. A.; Postnov, V. N.; Sharoyko, V. V.; Murin, I. V.
2016-01-01
This review is the first attempt to integrate the available data on all types of phase equilibria (solubility, extraction and sorption) in systems containing light fullerenes (C60 and C70). In the case of solubility diagrams, the following types of phase equilibria are considered: individual fullerene (C60 or C70)-solvent under polythermal and polybaric conditions; C60-C70-solvent, individual fullerene-solvent(1)-solvent(2), as well as multicomponent systems comprising a single fullerene or an industrial mixture of fullerenes and vegetable oils, animal fats or essential oils under polythermal conditions. All published experimental data on the extraction equilibria in C60-C70-liquid phase(1)-liquid phase(2) systems are described systematically and the sorption characteristics of various materials towards light fullerenes are estimated. The possibility of application of these experimental data for development of pre-chromatographic and chromatographic methods for separation of fullerene mixtures and application of fullerenes as nanomodifiers are described. The bibliography includes 87 references.
NASA Astrophysics Data System (ADS)
Semenov, K. N.; Charykov, N. A.; Postnov, V. N.; Sharoyko, V. V.; Murin, I. V.
2016-01-01
This review is the first attempt to integrate the available data on all types of phase equilibria (solubility, extraction and sorption) in systems containing light fullerenes (C60 and C70). In the case of solubility diagrams, the following types of phase equilibria are considered: individual fullerene (C60 or C70)–solvent under polythermal and polybaric conditions; C60–C70–solvent, individual fullerene–solvent(1)–solvent(2), as well as multicomponent systems comprising a single fullerene or an industrial mixture of fullerenes and vegetable oils, animal fats or essential oils under polythermal conditions. All published experimental data on the extraction equilibria in C60–C70–liquid phase(1)–liquid phase(2) systems are described systematically and the sorption characteristics of various materials towards light fullerenes are estimated. The possibility of application of these experimental data for development of pre-chromatographic and chromatographic methods for separation of fullerene mixtures and application of fullerenes as nanomodifiers are described. The bibliography includes 87 references.
Proteolytic Equilibria of Vanillic Acid in the Ground and Excited States
NASA Astrophysics Data System (ADS)
Vusovich, O. V.; Tchaikovskaya, O. N.; Sokolova, I. V.; Vasil‧eva, N. Yu.
2016-03-01
Proteolytic equilibria of vanillic acid in aqueous solutions were studied using electronic spectroscopy. The pH ranges for anionic, dianionic, cationic, and neutral forms of vanillic acid in the ground and excited states were determined. The electron density distribution on atoms in the proteolytic forms was determined using quantum-chemistry methods. The anion formed as a result of dissociation of the carboxylic acid. The dianion formed in the presence of two and more equivalents of alkali as a result of proton loss from the phenol and carboxylic acid. The vanillic acid cation formed via protonation of the carbonyl oxygen. Differences in spectral features of the proteolytic forms in the ground and excited states were observed.
Clathrate formation and phase equilibria in the thiourea-bromoform system
NASA Astrophysics Data System (ADS)
Chekhova, G. N.; Shubin, Yu. V.; Pinakov, D. V.; Alferova, N. I.
2008-07-01
Phase equilibria in the thiourea (host)-bromoform (guest) binary system were studied by physicochemical analysis methods over the temperature range 270 455 K. The stoichiometry and stability region were determined for the channel-type compound CHBr3 · 2.40(2)(NH2)2CS; the compound was observed for the first time. When heated, the clathrate incongruently decomposed at 424.0 ± 0.8 K to rhombic thiourea and the guest component. The solubility isotherm of the thiourea-bromoform-acetic acid system was studied to find that the compound was thermodynamically stable at 293 K over the range of guest component concentrations 100 35 wt %. A decrease in its content in an equilibrium mother liquor resulted in the appearance of X-ray diffraction reflections of the initial host α polymorph. Rhombohedral cell parameters were determined (space group R-3 c, a = 15.89(1) Å, c = 12.40(1) Å, V = 2711(6) Å3, d calcd = 2.000 g/cm3, and d expt = 1.98(2) g/cm3). The mode of packing of bromoform molecules was compared with the organization of the guest subsystem in inclusion compounds formed by the substances studied.
Hydration energies of sodiated amino acids from gas-phase equilibria determinations.
Wincel, Henryk
2007-07-01
The sequential hydration of a number of sodiated amino acids is investigated using a high-pressure mass spectrometer. Ions produced continuously by electrospray are injected into the reaction chamber in the pulsed mode where the hydration equilibria, AANa+(H2O)n-1+H2O=AANa+(H2O)n (AA=Val, Pro, Met, Phe, and Gln), and the temperature dependence of the equilibrium constants are measured in the gas phase at 10 mbar (N2 bath gas and known pressure of H2O). The thermochemical properties, DeltaH degrees n, DeltaS degrees n, and DeltaG degrees n, for the hydrated systems are determined and discussed in conjunction with the structural forms. The results show that the binding energies of water to the AANa+ complexes decrease with the increasing number of water molecules. The present results from equilibrium measurements are compared to those from earlier studies obtained by other techniques. A correlation between the free energy changes for the addition of the first and second water molecules to AANa+, and the corresponding sodium ion affinities, is observed. Generally, the hydration free energy becomes weaker as the AA-Na+ bond strength increases. PMID:17559201
NASA Astrophysics Data System (ADS)
Afonso, Juan Carlos; Zlotnik, Sergio; Díez, Pedro
2015-10-01
We present a flexible, general, and efficient approach for implementing thermodynamic phase equilibria information (in the form of sets of physical parameters) into geophysical and geodynamic studies. The approach is based on Tensor Rank Decomposition methods, which transform the original multidimensional discrete information into a separated representation that contains significantly fewer terms, thus drastically reducing the amount of information to be stored in memory during a numerical simulation or geophysical inversion. Accordingly, the amount and resolution of the thermodynamic information that can be used in a simulation or inversion increases substantially. In addition, the method is independent of the actual software used to obtain the primary thermodynamic information, and therefore, it can be used in conjunction with any thermodynamic modeling program and/or database. Also, the errors associated with the decomposition procedure are readily controlled by the user, depending on her/his actual needs (e.g., preliminary runs versus full resolution runs). We illustrate the benefits, generality, and applicability of our approach with several examples of practical interest for both geodynamic modeling and geophysical inversion/modeling. Our results demonstrate that the proposed method is a competitive and attractive candidate for implementing thermodynamic constraints into a broad range of geophysical and geodynamic studies. MATLAB implementations of the method and examples are provided as supporting information and can be downloaded from the journal's website.
Visual investigation of solid-liquid phase equilibria for nonflammable mixed refrigerant
NASA Astrophysics Data System (ADS)
Lee, C.; Yoo, J.; Park, I.; Park, J.; Cha, J.; Jeong, S.
2015-12-01
Non-flammable mixed refrigerant (NF-MR) Joule Thomson (J-T) refrigerators have desirable characteristics and wide cooling temperature range compared to those of pure J-T refrigerators. However, the operating challenge due to freezing is a critical issue to construct this refrigerator. In this paper, the solid-liquid phase equilibria (i.e. freezing point) of the NF-MR which is composed of Argon, R14 (CF4), and R218 (C3F8), has been experimentally investigated by a visualized apparatus. Argon, R14 and R218 mixtures are selected to be effectively capable of reaching 100 K in the MR J-T refrigerator system. Freezing points of the mixtures have been measured with the molar compositions from 0.1 to 0.8 for each component. Each test result is simultaneously acquired by a camcorder for visual inspection and temperature measurement during a warming process. Experimental results show that the certain mole fraction of Argon, R14, and R218 mixture can achieve remarkably low freezing temperature even below 77 K. This unusual freezing point depression characteristic of the MR can be a useful information for designing a cryogenic MR J-T refrigerator to reach further down to 77 K.
Hovey, J.K.; Pitzer, Kenneth S.; Tanger, J.C., IV; Bischoff, J.L.; Rosenbauer, R.J.
1990-01-01
Measurements of isothermal vapor-liquid compositions for KCl-H2O as a function of pressure are reported. An equation of state, which was originally proposed by Pitzer and was improved and used by Tanger and Pitzer to fit the vapor-liquid coexistence surface for NaCl-H2O, has been used for representation of the KCl-H2O system from 300 to 410??C. Improved parameters are also reported for NaCl-H2O from 300 to 500??C. ?? 1990 American Chemical Society.
Seal, R.R., II; Inan, E.E.; Hemingway, B.S.
2001-01-01
The Gibbs free energy of formation of nukundamite (Cu3.38Fe0.62S4) was calculated from published experimental studies of the reaction 3.25 Cu3.38Fe0.62S4 + S2 = 11 CuS + 2 FeS2 in order to correct an erroneous expression in the published record. The correct expression describing the Gibbs free energy of formation (kJ???mol-1) of nukundamite relative to the elements and ideal S2 gas is ??fG?? nukundamite T(K) = -549.75 + 0.23242 T + 3.1284 T0.5, with an uncertainty of 0.6%. An evaluation of the phase equilibria of nukundamite with associated phases in the system Cu-Fe-S as a function of temperature and sulfur fugacity indicates that nukundamite is stable from 224 to 501??C at high sulfidation states. At its greatest extent, at 434??C, the stability field of nukundamite is only 0.4 log f(S2) units wide, which explains its rarity. Equilibria between nukundamite and bornite, which limit the stability of both phases, involve bornite compositions that deviate significantly from stoichiometric Cu5FeS4. Under equilibrium conditions in the system Cu-Fe-S, nukundamite + chalcopyrite is not a stable assemblage at any temperature.
High temperature phase equilibria studies in the Bi-Sr-Ca-Cu-O-Ag system
Margulies, Lawrence
1999-11-08
A variety of experimental techniques were utilized to examine the high temperature phase equilibria in the Bi-Sr-Ca-Cu-O-Ag system. Quenching studies were used to determine the liquid solubility of Ag in the Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8} (Bi2212) melt and the details of the peritectic decomposition pathway of Bi2212 as a function on Ag content and oxygen partial pressure (PO{sub 2}). A liquid immiscibility region between oxide and Ag liquids in the 8--98 at% range was found above 900 C. Two eutectics were found in the Bi2212-Ag pseudobinary. On the oxide rich side, a eutectic exists at approximately 4 at% Ag. On the Ag rich side, a eutectic exists at approximately 98 at% Ag at a temperature of 15 C below the melting point of pure Ag. Six distinct solid phases were found to be in equilibrium with the partial melt within the Ag content and PO{sub 2} range studied. The stability of these solid phases were found to be highly sensitive to PO{sub 2}, and to a much lesser extent Ag content. High temperature x-ray diffraction (HTXRD) studies of this system are in conflict with these results. It is suggested that these discrepancies are due to experimental artifacts caused by the significant thermal gradients and lack of full bulk sampling which is inherent in conventional HTXRD designs. In part 2, a new furnace design compatible with synchrotron radiation sources is introduced to address these problems. This design allows for full bulk sampling in a low thermal gradient environment using Debye-Scherrer transmission geometry. Sample spinning is also introduced in the design to eliminate preferred orientation and incomplete powder averaging and allow for quantitative phase analysis and structural refinement. Studies on model systems are presented to demonstrate the capabilities for high resolution structural studies (Al{sub 2}O{sub 3}) and time resolved phase transformation studies (SrCO{sub 3}). Finally, the Bi2212 system is examined to confirm the quenching results
NASA Astrophysics Data System (ADS)
Tan, S. P.; Kargel, J. S.; Adidharma, H.; Marion, G. M.
2014-12-01
Until in-situ measurements can be made regularly on extraterrestrial bodies, thermodynamic models are the only tools to investigate the properties and behavior of chemical systems on those bodies. The resulting findings are often critical in describing physicochemical processes in the atmosphere, surface, and subsurface in planetary geochemistry and climate studies. The extremely cold conditions on Triton, Pluto and other Kuiper Belt Objects, and Titan introduce huge non-ideality that prevents conventional models from performing adequately. At such conditions, atmospheres as a whole—not components individually—are subject to phase equilibria with their equilibrium solid phases or liquid phases or both. A molecular-based thermodynamic model for cryogenic chemical systems, referred to as CRYOCHEM, the development of which is still in progress, was shown to reproduce the vertical composition profile of Titan's atmospheric methane measured by the Huygens probe (Tan et al., Icarus 2013, 222, 53). Recently, the model was also used to describe Titan's global circulation where the calculated composition of liquid in Ligeia Mare is consistent with the bathymetry and microwave absorption analysis of T91 Cassini fly-by data (Tan et al., 2014, submitted). Its capability to deal with equilibria involving solid phases has also been demonstrated (Tan et al., Fluid Phase Equilib. 2013, 360, 320). With all those previous works done, our attention is now shifting to the lower temperatures in Titan's tropopause and on Pluto's surface, where much technical development remains for CRYOCHEM to assure adequate performance at low temperatures. In these conditions, solid-vapor equilibrium (SVE) is the dominant phase behavior that determines the composition of the atmosphere and the existing ices. Another potential application is for the subsurface phase equilibrium, which also involves liquid, thus three-phase equilibrium: solid-liquid-vapor (SLV). This presentation will discuss the
NASA Astrophysics Data System (ADS)
Zhang, Fan; Hu, Biao; Xu, Honghui; Liu, Shuhong; Zhou, Tao; Jin, Zhanpeng
2015-10-01
The phase equilibria of the Mg-Gd-Mn system at 773 K (500 °C) were investigated with sixteen alloys, by means of X-ray diffraction technique and electron probe microanalyses. Eight three-phase equilibria were accurately determined. No ternary compound was observed at 773 K (500 °C). The solubility of the third elements in the binary phases was measured. The isothermal section of the Mg-Gd-Mn system at 773 K (500 °C) was firstly established. It is worth mentioning that the three-phase field GdMg3-GdMg5-( αMn) was experimentally observed and is different from the three-phase field GdMg3-GdMg5-GdMn12 predicted using only the binary interaction parameters. Using the CALPHAD method, a thermodynamic modeling of the Mg-Gd-Mn system has been carried out in order to reasonably describe the experimental observations. The substitutional solution and sublattice models were used to describe the solution phases and intermediate phases. Comprehensive comparison between the calculated and measured isothermal sections shows that the experimental information is satisfactorily accounted for by the present thermodynamic modeling.
Lubna, Nusrat; Kamath, Ganesh; Potoff, Jeffrey J; Rai, Neeraj; Siepmann, J Ilja
2005-12-22
An extension of the transferable potentials for phase equilibria united-atom (TraPPE-UA) force field to thiol, sulfide, and disulfide functionalities and thiophene is presented. In the TraPPE-UA force field, nonbonded interactions are governed by a Lennard-Jones plus fixed point charge functional form. Partial charges are determined through a CHELPG analysis of electrostatic potential energy surfaces derived from ab initio calculations at the HF/6-31g+(d,p) level. The Lennard-Jones well depth and size parameters for four new interaction sites, S (thiols), S(sulfides), S(disulfides), and S(thiophene), were determined by fitting simulation data to pure-component vapor-equilibrium data for methanethiol, dimethyl sulfide, dimethyl disulfide, and thiophene, respectively. Configurational-bias Monte Carlo simulations in the grand canonical ensemble combined with histogram-reweighting methods were used to calculate the vapor-liquid coexistence curves for methanethiol, ethanethiol, 2-methyl-1-propanethiol, 2-methyl-2-propanethiol, 2-butanethiol, pentanethiol, octanethiol, dimethyl sulfide, diethyl sulfide, ethylmethyl sulfide, dimethyl disulfide, diethyl disulfide, and thiophene. Excellent agreement with experiment is achieved, with unsigned errors of less than 1% for saturated liquid densities and less than 3% for critical temperatures. The normal boiling points were predicted to within 1% of experiment in most cases, although for certain molecules (pentanethiol) deviations as large as 5% were found. Additional calculations were performed to determine the pressure-composition behavior of ethanethiol+n-butane at 373.15 K and the temperature-composition behavior of 1-propanethiol+n-hexane at 1.01 bar. In each case, a good reproduction of experimental vapor-liquid equilibrium separation factors is achieved; both of the coexistence curves are somewhat shifted because of overprediction of the pure-component vapor pressures. PMID:16375402
NASA Astrophysics Data System (ADS)
Hogenboom, D. L.; Kargel, J. S.; Ganasan, J. P.; Lee, L.
1995-06-01
Carbonaceons chondrites commonly contain 10-20% water-soluble salts by mass, the products of low-temperature aqueous alteration under oxidizing conditions. About 75% (by mass) of chondrite salts typically consists of magnesium sulfate hydrates. Conditions similar to those that affected carbonaceous chondrites may have prevailed within some asteroids and icy satellites, resulting in the formation of similar salt-rich rock (plus ice). These salts would be important in determining the physical and chemical characteristics of cryomagmatic brines. Frozen eutectic mixtures of MgSO 4-rich brines could constitute a large fraction of the mass and volume of differentiated salty icy satellites, and widespread volcanic ice plains on some icy satellites may consist of frozen MgSO 4-rich brines. The nature of brine magmatism depends in part on phase equilibria and volumetric relations of solid and liquid phases under the pertinent conditions of temperature, pressure, and other physical parameters. Accordingly, we have investigated densities and phase equilibria in the system MgSO 4-H 2O under pressures ranging from ˜0.1 MPa to ˜400 MPa, temperatures from 230 K to 300 K, and compositions up to 22% (by mass) MgSO 4 using a novel high-pressure apparatus, described here for the first time in detail. We have found no evidence for a transition of MgSO 4 hydrates to high-pressure polymorphs, although we have seen the expected transitions in water ice and we have found some evidence of a possible new magnesium sulfate hydrate. The graph of the eutectic melting point vs pressure approximately parallels the melting curve of water ice, except that the freezing-point depression increases slightly with pressure. Brine flows on icy satellites and chondritic asteroids mostly should correspond to eutectic and peritectic compositions (˜17 and ˜21% MgSO 4, respectively, if modeled in the pure system H 2O-MgSO 4; compositions vary somewhat with pressure). Ice phases I and III, MgSO 4 hydrates
Phase Equilibria of the Ternary Sn-Zn-Co System at 250°C and 500°C
NASA Astrophysics Data System (ADS)
Wang, Chao-hong; Huang, Sheng-en; Huang, Po-yen
2015-12-01
The isothermal sections of the ternary Sn-Zn-Co system (<60 at.% Co) at 250°C and 500°C have been experimentally determined. A series of Sn-Zn-Co alloys of various compositions were prepared and annealed at the respective temperatures to reach phase equilibrium. The equilibrium phases in these alloys were examined metallographically and characterized by electron probe microanalysis and x-ray diffraction. In this system, the ternary solubilities of all the binary Sn-Co and Co-Zn intermetallic compounds (IMCs) are very limited. For the phase equilibria at 250°C, two ternary IMCs, T1 and T2, were found, whose compositions were Sn-25 at.%Zn-25 at.%Co and Sn-15 at.%Zn-41 at.%Co, respectively. For the phase equilibria at 500°C, in addition to the T2 phase, another ternary IMC, namely T3 (Sn-18 at.%Zn-37 at.%Co), was also found. Moreover, the phase stability of the T1 and T3 phases was investigated at temperatures of 260°C to 400°C in detail. The equilibrium phase was the T1 phase below 300°C, and changed to the T3 phase at 400°C. The crystal structures of these three ternary IMCs were also studied. The T1 phase has a cubic structure ( Pm3m), and the T2 and T3 phases are orthorhombic in space group Cmcm and Pnma, respectively.
Heat capacity and phase equilibria of almandine, Fe 3Al 2Si 3O 12
NASA Astrophysics Data System (ADS)
Anovitz, L. M.; Essene, E. J.; Metz, G. W.; Bohlen, S. R.; Westrum, E. F., Jr.; Hemingway, B. S.
1993-09-01
The heat capacity of a synthetic almandine, Fe 3Al 2Si 3O 12, was measured from 6 to 350 K using equilibrium, intermittent-heating quasi-adiabatic calorimetry and from 420 to 1000 K using differential scanning calorimetry. These measurements yield Cp298 = 342.80 ± 1.4 J/mol · K and S298o = 342.60 J/mol · K. Mössbauer characterizations show the almandine to contain less than 2 ± 1% of the total iron as Fe 3+. X-ray diffraction studies of this synthetic almandine yield a = 11.521 ± 0.001 Å and V298o = 115.11 +- 0.01 cm 3/mol, somewhat smaller than previously reported. The low-temperature Cp data indicate a lambda transition at 8.7 K related to an antiferromagnetic-paramagnetic transition with TN = 7.5 K. Modeling of the lattice contribution to the total entropy suggests the presence of entropy in excess of that attributable to the effects of lattice vibrations and the magnetic transition. This probably arises from a low-temperature electronic transition (Schottky contribution). Combination of the Cp data with existing thermodynamic and phase equilibrium data on almandine yields ΔGf,298 o = -4938.3 kJ/mol and ΔHf,298 o= - 5261.3 kJ/mol for almandine when calculated from the elements. The equilibrium almandine = hercynite + fayalite + quartz limits the upper T/P for almandine and is metastably located at ca. 570°C at P = 1 bar, with a dP/dT of +17 bars/°C. This agrees well with reversed experiments on almandine stability when they are corrected for magnetite and hercynite solid-solutions. In ‖ O2- T space, almandine oxidizes near QFM by the reactions almandine + O2 = magnetite + sillimanite + quartzandalmandine + 02 = hercynite + magnetite + quartz. With suitable correction for reduced activities of solid phases, these equilibria provide useful oxygen barometers for medium- to high-grade metamorphic rocks.
Heat capacity and phase equilibria of almandine, Fe3Al2Si3O12
Anovitz, Lawrence M.; Essene, E.J.; Metz, G.W.; Bohlen, S.R.; Westrum, E.F., Jr.; Hemingway, B.S.
1993-01-01
The heat capacity of a synthetic almandine, Fe3Al2Si3O12, was measured from 6 to 350 K using equilibrium, intermittent-heating quasi-adiabatic calorimetry and from 420 to 1000 K using differential scanning calorimetry. These measurements yield Cp298 = 342.80 ?? 1.4 J/mol ?? K and S298o = 342.60 J/mol ?? K. Mo??ssbauer characterizations show the almandine to contain less than 2 ?? 1% of the total iron as Fe3+. X-ray diffraction studies of this synthetic almandine yield a = 11.521 ?? 0.001 A?? and V298o = 115.11 +- 0.01 cm3/mol, somewhat smaller than previously reported. The low-temperature Cp data indicate a lambda transition at 8.7 K related to an antiferromagnetic-paramagnetic transition with TN = 7.5 K. Modeling of the lattice contribution to the total entropy suggests the presence of entropy in excess of that attributable to the effects of lattice vibrations and the magnetic transition. This probably arises from a low-temperature electronic transition (Schottky contribution). Combination of the Cp data with existing thermodynamic and phase equilibrium data on almandine yields ??Gf,298o = -4938.3 kJ/mol and ??Hf,298o= -5261.3 kJ/mol for almandine when calculated from the elements. The equilibrium almandine = hercynite + fayalite + quartz limits the upper T P for almandine and is metastably located at ca. 570??C at P = 1 bar, with a dP dT of +17 bars/??C. This agrees well with reversed experiments on almandine stability when they are corrected for magnetite and hercynite solid-solutions. In {norm of matrix}O2-T space, almandine oxidizes near QFM by the reactions almandine + O2 = magnetite + sillimanite + quartz and almandine + 02 = hercynite + magnetite + quartz. With suitable correction for reduced activities of solid phases, these equilibria provide useful oxygen barometers for medium- to high-grade metamorphic rocks. ?? 1993.
Effect of Fluorine on Near-Liquidus Phase Equilibria of Basalts
NASA Technical Reports Server (NTRS)
Filiberto, Justin; Wood, Justin; Loan, Le; Dasgupta, Rajdeep; Shimizu, Nobumichi; Treiman, Allan H.
2010-01-01
Volatile species such as H2O, CO2, F, and Cl have significant impact in generation and differentiation of basaltic melts. Thus far experimental work has primarily focused on the effect of water and carbon dioxide on basalt crystallization, liquid-line of descent, and mantle melting [e.g., 1, 2] and the effects of halogens have received far less attention [3-4]. However, melts in the planetary interiors can have non-negligible chlorine and fluorine concentrations. Here, we explore the effects of fluorine on near-liquidus phase equilibria of basalt. We have conducted nominally anhydrous piston cylinder experiments using graphite capsules at 0.6 - 1.5 GPa on an Fe-rich model basalt composition. 1.75 wt% fluorine was added to the starting mix in the form of AgF2. Fluorine in the experimental glass was measured by SIMS and major elements of glass and minerals were analyzed by EPMA. Nominally volatile free experiments yield a liquidus temperature from 1330 C at 0.8GPa to 1400 at 1.6GPa and an olivine(Fo72)-pyroxene(En68)-liquid multiple saturation point at 1.25 GPa and 1375 C. The F-bearing experiments yield a liquiudus temperature from 1260 C at 0.6GPa to 1305 at 1.5GPa and an ol(Fo66)-pyx(En64)-MSP at 1 GPa and 1260 C. This shows that F depresses the basalt liquidus, extends the pyroxene stability field to lower pressure, and forces the liquidus phases to be more Fe-rich. KD(Fe-Mg/mineral-melt) calculated for both pyroxenes and olivines show an increase with increasing F content of the melt. Therefore, we infer that F complexes with Mg in the melt and thus increases the melt s silica activity, depressing the liquidus and changing the composition of the crystallizing minerals. Our study demonstrates that on a weight percent basis, the effect of fluorine is similar to the effect of H2O [1] and Cl [3] on freezing point depression of basalts. But on an atomic fraction basis, the effect of F on liquidus depression of basalts is xxxx compared to the effect of H. Future
Michalis, Vasileios K.; Costandy, Joseph; Economou, Ioannis G.; Tsimpanogiannis, Ioannis N.; Stubos, Athanassios K.
2015-01-28
The direct phase coexistence method is used for the determination of the three-phase coexistence line of sI methane hydrates. Molecular dynamics (MD) simulations are carried out in the isothermal–isobaric ensemble in order to determine the coexistence temperature (T{sub 3}) at four different pressures, namely, 40, 100, 400, and 600 bar. Methane bubble formation that results in supersaturation of water with methane is generally avoided. The observed stochasticity of the hydrate growth and dissociation processes, which can be misleading in the determination of T{sub 3}, is treated with long simulations in the range of 1000–4000 ns and a relatively large number of independent runs. Statistical averaging of 25 runs per pressure results in T{sub 3} predictions that are found to deviate systematically by approximately 3.5 K from the experimental values. This is in good agreement with the deviation of 3.15 K between the prediction of TIP4P/Ice water force field used and the experimental melting temperature of ice Ih. The current results offer the most consistent and accurate predictions from MD simulation for the determination of T{sub 3} of methane hydrates. Methane solubility values are also calculated at the predicted equilibrium conditions and are found in good agreement with continuum-scale models.
Phase Equilibria Studies of the Cu-Fe-O-Si System in Equilibrium with Air and with Metallic Copper
NASA Astrophysics Data System (ADS)
Hidayat, Taufiq; Henao, Hector M.; Hayes, Peter C.; Jak, Evgueni
2012-10-01
Phase equilibria of the Cu-Fe-O-Si system have been investigated in equilibrium: (1) with air atmosphere at temperatures between 1373 K and 1673 K (1100 °C and 1400 °C) and (2) with metallic copper at temperatures between 1373 K and 1573 K (1100 °C and 1300 °C). High-temperature equilibration/quenching/electron-probe X-ray microanalysis (EPMA) techniques have been used to accurately determine the compositions of the phases in equilibrium in the system. The new experimental results are presented in the form of "Cu2O"-"Fe2O3"-SiO2 ternary sections. The relationships between the activity of CuO0.5(l) and the composition of slag in equilibrium with metallic copper are discussed. The phase equilibria information of the Cu-Fe-O-Si system is of practical importance for industrial copper production processes and for the improvement of the existing thermodynamic database of copper-containing slag systems.
NASA Astrophysics Data System (ADS)
Urusova, A. S.; Cherepanov, V. A.; Aksenova, T. V.; Gavrilova, L. Ya.; Kiselev, E. A.
2013-06-01
The phase equilibria in the Y-Ba-Co-O system were systematically studied at 1373 K in air. The intermediate phases formed in the Y-Ba-Co-O system at 1373 K in air were: YBaCo2O5+δ, YBaCo4O7 and BaCo1-yYyO3-δ (0.09≤y≤0.42). It was shown that YBaCo2O5+δ possesses tetragonal structure with the 3ap×3ap×2ap superstructure (sp. gr. P4/mmm). High-temperature X-ray diffraction analysis of the YBaCo2O5+δ in the temperature range from 298 K up to 1073 K under Po2=0.21 аtm has not shown any phase transformations. The value of oxygen content for the YBaCo2O5+δ at room temperature was estimated as 5.40 and at 1323 K it was equal to 5.04. Thermal expansion of sample shows a linear characteristics and the average thermal expansion coefficient (TEC) is about 13.8×10-6, K-1 in the temperature range 298-1273 K. The homogeneity range and crystal structure of the BaCo1-yYyO3-δ (0.09≤y≤0.42) solid solutions were determined by X-ray diffraction of quenched samples. All BaCo1-yYyO3-δ solid solutions were found to have cubic structure (sp. gr. Pm3m). The unit cell parameters were refined using Rietveld full-profile analysis. Oxygen nonstoichiometry of BaCo1-yYyO3-δ solid solutions with 0.1≤y≤0.4 was measured by means of thermogravimetric technique within the temperature range 298-1373 K in air. Thermal expansion of BaCo1-yYyO3-δ (у=0.0; 0.1; 0.2; 0.3) samples was studied within the temperature range 298-1200 K in air. The projection of isothermal-isobaric phase diagram for the Y-Ba-Co-O system to the compositional triangle of metallic components was presented.
Calculation of Phase Equilibria in the Y2O3-Yb2O3-ZrO2 System
NASA Technical Reports Server (NTRS)
Jacobson, Nathan S.; Liu, Zi-Kui; Kaufman, Larry; Zhang, Fan
2001-01-01
Rare earth oxide stabilized zirconias find a wide range of applications. An understanding of phase equilibria is essential to all applications. In this study, the available phase boundary data and thermodynamic data is collected and assessed. Calphad-type databases are developed to completely describe the Y2O3-ZrO2, Yb2O3-ZrO2, and Y2O3-Yb2O3 systems. The oxide units are treated as components and regular and subregular solution models are used. The resultant calculated phase diagrams show good agreement with the experimental data. Then the binaries are combined to form the database for the Y2O3-Yb2O3-ZrO2 psuedo-ternary.
Weil, K. Scott; Darsell, Jens T.
2006-01-18
This paper describes the effects of small palladium additions on the phase equilibria in the Ag-CuOx system. Below a concentration of 5 mol%, palladium was found to increase the temperature of the eutectic reaction present in the pseudobinary system, but have little effect on a higher temperature monotectic reaction. However once enough palladium was added to increase the pseudoternary solidus temperature to that of the lower boundary for this three-phase field (~970°C), the lower boundary begins to increase in temperature as well. The addition of palladium also causes the original eutectic point to move to lower silver concentrations, which also causes a convergence of the two new three-phase fields, CuOx + L1 + L2 and CuOx + α + L1. This suggests that with higher palladium concentrations, a peritectic reaction, α + L1 + L2 → CuOx, may eventually be observed in the system.
NASA Astrophysics Data System (ADS)
Stepanov, D. A.; Ermakova, A.; Anikeev, V. I.
2011-01-01
The objects of study were mixtures containing triglycerides and lower alcohols and also the products of the transesterification of triglycerides, glycerol and fatty acid esters. The Redlich-Kwong-Soave equation of state was used as a thermodynamic model for the phase state of the selected mixtures over wide temperature, pressure, and composition ranges. Group methods were applied to determine the critical parameters of pure substances and their acentric factors. The parameters obtained were used to calculate the phase diagrams and critical parameters of mixtures containing triglycerides and lower alcohols and the products of the transesterification of triglycerides, glycerol and fatty acid esters, at various alcohol/oil ratios. The conditions of triglyceride transesterification in various lower alcohols providing the supercritical state of reaction mixtures were selected.
Urusova, A.S.; Cherepanov, V.A. Aksenova, T.V.; Gavrilova, L.Ya.; Kiselev, E.A.
2013-06-01
The phase equilibria in the Y–Ba–Co–O system were systematically studied at 1373 K in air. The intermediate phases formed in the Y–Ba–Co–O system at 1373 K in air were: YBaCo₂O_{5+δ}, YBaCo₄O₇ and BaCo_{1–y}Y_{y}O_{3–δ} (0.09≤y≤0.42). It was shown that YBaCo₂O_{5+δ} possesses tetragonal structure with the 3aₚ×3aₚ×2aₚ superstructure (sp. gr. P4/mmm). High-temperature X-ray diffraction analysis of the YBaCo₂O_{5+δ} in the temperature range from 298 K up to 1073 K under Po₂=0.21 atm has not shown any phase transformations. The value of oxygen content for the YBaCo₂O_{5+δ} at room temperature was estimated as 5.40 and at 1323 K it was equal to 5.04. Thermal expansion of sample shows a linear characteristics and the average thermal expansion coefficient (TEC) is about 13.8×10⁻⁶, K⁻¹ in the temperature range 298–1273 K. The homogeneity range and crystal structure of the BaCo_{1–y}Y_{y}O_{3–δ} (0.09≤y≤0.42) solid solutions were determined by X-ray diffraction of quenched samples. All BaCo_{1–y}Y_{y}O_{3–δ} solid solutions were found to have cubic structure (sp. gr. Pm3m). The unit cell parameters were refined using Rietveld full-profile analysis. Oxygen nonstoichiometry of BaCo_{1–y}Y_{y}O_{3–δ} solid solutions with 0.1≤y≤0.4 was measured by means of thermogravimetric technique within the temperature range 298–1373 K in air. Thermal expansion of BaCo_{1–y}Y_{y}O_{3–δ} (y=0.0; 0.1; 0.2; 0.3) samples was studied within the temperature range 298–1200 K in air. The projection of isothermal–isobaric phase diagram for the Y–Ba–Co–O system to the compositional triangle of metallic components was presented. - Graphical abstract: A projection of isobaric isothermal phase diagram of the Y–Ba–Co–O system to the metallic components
Volumetric Properties and Fluid Phase Equilibria of CO2 + H2O
Capobianco, Ryan; Gruszkiewicz, Miroslaw {Mirek} S; Wesolowski, David J; Cole, David R; Bodnar, Robert
2013-01-01
The need for accurate modeling of fluid-mineral processes over wide ranges of temperature, pressure and composition highlighted considerable uncertainties of available property data and equations of state, even for the CO2 + H2O binary system. In particular, the solubility, activity, and ionic dissociation equilibrium data for the CO2-rich phase, which are essential for understanding dissolution/precipitation, fluid-matrix reactions, and solute transport, are uncertain or missing. In this paper we report the results of a new experimental study of volumetric and phase equilibrium properties of CO2 + H2O, to be followed by measurements for bulk and confined multicomponent fluid mixtures. Mixture densities were measured by vibrating tube densimetry (VTD) over the entire composition range at T = 200 and 250 C and P = 20, 40, 60, and 80 MPa. Initial analysis of the mutual solubilities, determined from volumetric data, shows good agreement with earlier results for the aqueous phase, but finds that the data of Takenouchi and Kennedy (1964) significantly overestimated the solubility of water in supercritical CO2 (by a factor of more than two at 200 C). Resolving this well-known discrepancy will have a direct impact on the accuracy of predictive modeling of CO2 injection in geothermal reservoirs and geological carbon sequestration through improved equations of state, needed for calibration of predictive molecular-scale models and large-scale reactive transport simulations.
Phase equilibria and structural investigations in the Ni-poor part of the system Al–Ge–Ni
Reichmann, Thomas L.; Duarte, Liliana I.; Effenberger, Herta S.; Leinenbach, Christian; Richter, Klaus W.
2012-01-01
The ternary phase diagram Al–Ge–Ni was investigated between 0 and 50 at.% Ni by a combination of differential thermal analysis (DTA), powder- and single-crystal X-ray diffraction (XRD), metallography and electron probe microanalysis (EPMA). Ternary phase equilibria and accurate phase compositions of the equilibrium phases were determined within two partial isothermal sections at 400 and 700 °C, respectively. The two binary intermediate phases AlNi and Al3Ni2 were found to form extended solid solutions with Ge in the ternary. Three new ternary phases were found to exist in the Ni-poor part of the phase diagram which were designated as τ1 (oC24, CoGe2-type), τ2 (at approximately Al67.5Ge18.0Ni14.5) and τ3 (cF12, CaF2-type). The ternary phases show only small homogeneity ranges. While τ1 was investigated by single crystal X-ray diffraction, τ2 and τ3 were identified from their powder diffraction pattern. Ternary phase reactions and melting behaviour were studied by means of DTA. A total number of eleven invariant reactions could be derived from these data, which are one ternary eutectic reaction, six transition reactions, three ternary peritectic reactions and one maximum. Based on the measured DTA values three vertical sections at 10, 20 and 35 at.% Ni were constructed. Additionally, all experimental results were combined to a ternary reaction scheme (Scheil diagram) and a liquidus surface projection. PMID:27087753
NASA Astrophysics Data System (ADS)
Brooks, C. E.; Ghiorso, M. S.; Gualda, G. A.
2011-12-01
Hornblendes are the most widespread and compositionally variable hydrous minerals in igneous rocks, and provide important constraints on magmatic T-, P-conditions, volatile contents, and redox state. Despite their importance, the stability of hornblende is not currently modeled in the MELTS software package, due principally to the lack of an internally consistent thermodynamic model for the phase. This work represents a first attempt to rectify this deficiency. A database of phase compositions from hornblende-liquid equilibrium experiments was compiled from relevant studies in LEPR (Library of Experimental Phase Relations, Hirschmann et al. 2008) and supplemented with additional literature sources. We analyzed the compositional space of these compiled amphibole data using Principal Component Analysis (PCA) and selected eight component end-members to represent the major degrees of variance. A thermodynamic model was formulated under the assumption of ideal-site mixing on A, M4, M13, M2, and T1 sites, and a strictly regular solution to describe the excess Gibbs free energy of mixing. The model is calibrated from liquid-hornblende exchange equilibria with end-member properties (H, S, V) optimized along with excess mixing terms. The eight end-members selected, K-Hastingsite ( KCa2Mg4Fe3+Si6Al2O22(OH)2 ), Hastingsite ( NaCa2Mg4Fe3+Si6Al2O22(OH)2 ), Pargasite ( NaCa2Mg4AlSi6Al2O22(OH)2 ), Fe-Pargasite ( NaCa2Fe4AlSi6Al2O22(OH)2 ), Hornblende ( []Ca2Mg4AlSi7AlO22(OH)2 ), Kaersutite ( NaCa2Mg4TiSi6Al2O22OOH ), Edenite ( NaCa2Mg5AlSi7AlO22(OH)2 ), and Barroisite ( []NaCaMg3Al2Si7AlO22(OH)2 ), together with reciprocal exchange reactions, describe the general compositional variation of most volcanic amphiboles found in rocks spanning from basalt to rhyolite. The compiled database represents a liquid bulk compositional range from 40 to 73 wt. % SiO2. Preliminary modeling of natural and experimental whole rock data suggests hornblende compositions produced using this model in
Phase equilibria and NaCu 2O 2 crystal growth in the Na-Cu-O system
NASA Astrophysics Data System (ADS)
Maljuk, A. N.; Kulakov, A. B.; Sofin, M.; Capogna, L.; Lin, C. T.; Jansen, M.; Keimer, B.
2005-02-01
The phase equilibria in the Cu-rich part of the Na-Cu-O phase diagram have been investigated by DTA-TG and powder X-ray diffraction (XRD) methods at different oxygen pressures. Part of the preliminary Na-Cu-O phase diagram has been built up, and the low-stability-limit of the NaCu 2O 2 phase was established. Based on these data single crystals of NaCu 2O 2 compound were obtained for the first time by the self-flux technique. Powder and single crystal XRD measurements verify the high quality of prepared crystals. All crystals have the orthorhombic structure: a=6.2087(1) Å, b=2.9343(1) Å and c=13.0648(3) Å. The magnetic susceptibility and heat capacity measurements carried out on the NaCu 2O 2 single crystals in the temperature range 2-325 K showed clear evidence of antiferromagnetism at T=12.25 K.
Phase equilibria in the oxide system Nd 2O 3-K 2O-P 2O 5
NASA Astrophysics Data System (ADS)
Szczygieł, Irena; Znamierowska, Teresa; Mizer, Dagmara
2010-07-01
A phase equilibria diagram of the partial system NdPO 4-K 3PO 4-KPO 3 has been developed as part of the research aimed at determining the phase equilibrium relationships in the oxide system Nd 2O 3-K 2O-P 2O 5. The investigations were conducted using thermoanalytical techniques, X-ray powder diffraction analysis and reflected-light microscopy. Three isopleths existing between: K 3Nd(PO 4) 2-K 4P 2O 7, NdPO 4-K 5P 3O 10 and NdPO 4-K 4P 2O 7 have been identified in the partial NdPO 4-K 3PO 4-KPO 3 system. Previously unknown potassium-neodymium phosphate "K 4Nd 2P 4O 15" has been discovered in the latter isopleth section. This phosphate exists in the solid phase up to a temperature of 890 °C at which it decomposes into the parent phosphates NdPO 4 and K 4P 2O 7. Four invariant points: two quasi-ternary eutectics, E 1 (1057 °C) and E 2 (580 °C) and two quasi-ternary peritectics, P 1 (1078 °C) and P 2 (610 °C), occur in the NdPO 4-K 3PO 4-KPO 3 region.
NASA Astrophysics Data System (ADS)
Johnston, M. D.; Jahanshahi, S.; Zhang, L.; Lincoln, F. J.
2010-06-01
New measurements have been made on the phase equilibria of magnesia-saturated CaO-FeOx-SiO2 slags at 1573 K (1300 °C) and an oxygen partial pressure of 10-9 atm. The thermodynamic behavior of selenium (Se) and tellurium (Te) in the slag and the stability of oxide mineral phases within the slag were examined as a function of slag composition. The measured equilibrium distribution of Se and Te between the slag and the copper showed nonlinear dependence on the slag basicity, reaching maxima at CaO/(CaO + SiO2) ratios of about 0.2 and 1 and a minimum at a ratio of about 0.5. The solubility of the copper oxide in the bulk slag also passed through a minimum value at a ratio of about 0.5. Results from drop-quench experiments confirmed the stability of various oxide solid solution phases at 1573 K (1300 °C) that had virtually no solubility for Se and Te. The deduced capacity of the liquid slag for Se was found to be independent of basicity in relatively basic slags, and decreased sharply as SiO2 replaced CaO in relatively acidic slags.
Phase equilibria and PVT data for the methane-methanol system to 300 MPa and 240/sup 0/C
Francesconi, A.Z.; Lentz, H.; Franck, E.U.
1981-10-29
The apparatus and experimental procedure are described, which permit the determination of phase equilibria and PVT data of fluid binary systems to high temperatures and pressures. Visual observation through a sapphire window is combined with pT measurements at constant volumes. The boundary surface of the two-phase region of the methane-methanol system is determined by pT curves of nine compositions (isopleths) from 8 to 90 mol % CH/sub 3/OH. The critical curve is of the interrupted type and extends from the critical point of methanol (239/sup 0/C, 8.1 MPa) to 33.0/sup 0/C and 300 MPa with a critical volume of 31.2 cm/sup 3/ mol/sup -1/. At 150/sup 0/C molar volume data for the one-phase region to 300 MPa are given. For pressures to 30 MPa the critical curve could be calculated by a semiempirical method. New experimentally determined data for the molar volumes of methane are presented from 50 to 450/sup 0/C and from 30 to 300 MPa.
Phase equilibria of Fe-C binary alloys in a magnetic field
NASA Astrophysics Data System (ADS)
England, Roger Dale
phase nucleation created by the addition of a high flux magnetic field. Additionally, a pure iron sample was analyzed and found to be unique, in that the transformation temperature decreased with the application of a static magnetic field, opposite to what occurs in the iron carbon alloys. While the presence of a two-phase field is a viable cause due to the chromium impurity content in the sample creating a dilute binary alloy versus a pure element, this effect could also be attributed to the high magnetic field increasing the number of state variables present.
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. PMID:27507133
Phase equilibria and crystal chemistry of the R-Cu-Ti-O systems ( R=lanthanides and Y)
NASA Astrophysics Data System (ADS)
Yang, Z.; Wong-Ng, W.; Kaduk, J. A.; Jang, M.; Liu, G.
2009-05-01
As part of the study of interaction of the Ba 2RCu 3O 6+z ( R=lanthanides and Y) superconductor with SrTiO 3 buffer, phase equilibria of the subsystem, R2O 3-TiO 2-CuO ( R=Nd, Y, and Yb), have been investigated in air at 960 °C. While the phase relationships of the two phase diagrams with smaller R (Y and Yb) are similar, substantial differences were found in the Nd 2O 3-TiO 2-CuO system, partly due to different phase formation in the binary R2O 3-TiO 2 and R2O 3-CuO systems. R2CuTiO 6 and R2Cu 9Ti 12O 36 were the only ternary phases established in all the three diagrams. R2Cu 9Ti 12O 36 belongs to the perovskite-related [AC 3](B 4)O 12 family which is cubic Im3. Depending on the size of R3+, R2CuTiO 6 crystallizes in two crystal systems: Pnma ( R=La-Gd), and P63cm ( R=Dy-Lu). The structure and crystal chemistry of the Pnma series of R2CuTiO 6 ( R=La, Nd, Sm, Eu, and Gd) are discussed in detail in this paper. Patterns for selected members of R2CuTiO 6 have also been prepared and submitted for inclusion in the Powder Diffraction File (PDF).
NASA Astrophysics Data System (ADS)
Riker, Jenny M.; Blundy, Jonathan D.; Rust, Alison C.; Botcharnikov, Roman E.; Humphreys, Madeleine C. S.
2015-07-01
We present isothermal (885 °C) phase equilibrium experiments for a rhyodacite from Mount St. Helens (USA) at variable total pressure (25-457 MPa) and fluid composition (XH2Ofl = 0.6-1.0) under relatively oxidizing conditions (NNO to NNO + 3). Run products were characterized by SEM, electron microprobe, and SIMS. Experimental phase assemblages and phase chemistry are consistent with those of natural samples from Mount St. Helens from the last 4000 years. Our results emphasize the importance of pressure and melt H2O content in controlling phase proportions and compositions, showing how significant textural and compositional variability may be generated in the absence of mixing, cooling, or even decompression. Rather, variations in the bulk volatile content of magmas, and the potential for fluid migration relative to surrounding melts, mean that magmas may take varied trajectories through pressure-fluid composition space during storage, transport, and eruption. We introduce a novel method for projecting isothermal phase equilibria into CO2-H2O space (as conventionally done for melt inclusions) and use this projection to interpret petrological data from Mount St. Helens dacites. By fitting the experimental data as empirical functions of melt water content, we show how different scenarios of isothermal magma degassing (e.g., water-saturated ascent, vapor-buffered ascent, and vapor fluxing) can have quite different textural and chemical consequences. We explore how petrological data might be used to infer degassing paths of natural magmas and conclude that melt CO2 content is a much more useful parameter in this regard than melt H2O.
Keasler, Samuel J; Charan, Sophia M; Wick, Collin D; Economou, Ioannis G; Siepmann, J Ilja
2012-09-13
While the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field has generally been successful at providing parameters that are highly transferable between different molecules, the polarity and polarizability of a given functional group can be significantly perturbed in small cyclic structures, which limits the transferability of parameters obtained for linear molecules. This has motivated us to develop a version of the TraPPE-UA force field specifically for five- and six-membered cyclic alkanes and ethers. The Lennard-Jones parameters for the methylene group obtained from cyclic alkanes are transferred to the ethers for each ring size, and those for the oxygen atom are common to all compounds for a given ring size. However, the partial charges are molecule specific and parametrized using liquid-phase dielectric constants. This model yields accurate saturated liquid densities and vapor pressures, critical temperatures and densities, normal boiling points, heat capacities, and isothermal compressibilities for the following molecules: cyclopentane, tetrahydrofuran, 1,3-dioxolane, cyclohexane, oxane, 1,4-dioxane, 1,3-dioxane, and 1,3,5-trioxane. The azeotropic behavior and separation factor for the binary mixtures of 1,3-dioxolane/cyclohexane and ethanol/1,4-dioxane are qualitively reproduced. PMID:22900670
NASA Astrophysics Data System (ADS)
Nikolic, Stanko; Henao, Hector; Hayes, Peter C.; Jak, Evgueni
2008-04-01
Ferrous calcium silicate slags (described by the FeO-Fe2O3-CaO-SiO2 system) are the basis for a number of slag systems used in nonferrous smelting. Characterization of this slag system is necessary to improve the design and optimization parameters of new processes, including fluxing and operating temperatures. Particularly of interest are the phase relations at intermediate oxygen partial pressures relevant to processes such as copper converting. Experimental data on the phase equilibria of these slags at controlled oxygen partial pressures in the temperature range between 1200 °C and 1350 °C are discussed, differences between various data sources are analyzed, and discrepancies are resolved. An evaluation of two thermodynamic computer models is undertaken to verify the computer-aided predictions using the experimental data. New experimental data for this system are reported for the temperature condition of 1300 °C, defined using the equilibration/rapid-quenching/electron probe microanalysis (EPMA) with wavelength dispersive detectors technique. This new information, combined with results from the previous study, has enabled the equilibrium liquidus compositions to be defined over a wide range of temperatures and oxygen partial pressures.
Postperovskite phase equilibria in the MgSiO3–Al2O3 system
Tsuchiya, Jun; Tsuchiya, Taku
2008-01-01
We investigate high-P,T phase equilibria of the MgSiO3–Al2O3 system by means of the density functional ab initio computation methods with multiconfiguration sampling. Being different from earlier studies based on the static substitution properties with no consideration of Rh2O3(II) phase, present calculations demonstrate that (i) dissolving Al2O3 tends to decrease the postperovskite transition pressure of MgSiO3 but the effect is not significant (≈-0.2 GPa/mol% Al2O3); (ii) Al2O3 produces the narrow perovskite+postperovskite coexisting P,T area (≈1 GPa) for the pyrolitic concentration (xAl2O3 ≈6 mol%), which is sufficiently responsible to the deep-mantle D″ seismic discontinuity; (iii) the transition would be smeared (≈4 GPa) for the basaltic Al-rich composition (xAl2O3 ≈20 mol%), which is still seismically visible unless iron has significant effects; and last (iv) the perovskite structure spontaneously changes to the Rh2O3(II) with increasing the Al concentration involving small displacements of the Mg-site cations. PMID:19036928
Ranjan, V.; Yu, L.; Nakhmanson, S.; Bernholc, J.; Nardelli, M. B.; Materials Science Division; North Carolina State Univ.; ORNL
2010-01-01
Using first-principles calculations, the phase diagrams of polyvinylidene fluoride (PVDF) and its copolymers under an applied electric field are studied and phase transitions between their nonpolar {alpha} and polar {beta} phases are discussed. The results show that the degree of copolymerization is a crucial parameter controlling the structural phase transition. In particular, for tetrafluoroethylene (TeFE) concentration above 12%, PVDF-TeFE is stabilized in the {beta} phase, whereas the {alpha} phase is stable for lower concentrations. As larger electric fields are applied, domains with smaller concentrations ({le} 12%) undergo a transition from the {alpha} to the {beta} phase until a breakdown field of {approx}600 MV m{sup -1} is reached. These structural phase transitions can be exploited for efficient storage of electrical energy.
Phase Equilibria of a S- and C-Poor Lunar Core
NASA Technical Reports Server (NTRS)
Righter, K.; Pando, K.; Go, B. M.; Danielson, L. R.; Habermann, M.
2016-01-01
The composition of the lunar core can have a large impact on its thermal evolution, possible early dynamo creation, and physical state. Geochemical measurements have placed better constraints on the S and C content of the lunar mantle. In this study we have carried out phase equilibrium studies of geochemically plausible S- and C-poor lunar core compositions in the Fe-Ni-S-C system, and apply them to the early history of the Moon. We chose two bulk core compositions, with differing S and C content based on geochemical analyses of S and C trapped melts in Apollo samples, and on the partitioning of S and C between metal and silicate. This approach allowed calculation of core S and C contents - 90% Fe, 9% Ni, 0.5% C, and 0.375% S by weight; a second composition contained 1% each of S and C. Experiments were carried out from 1473K to 1973K and 1 GPa to 5 GPa, in piston cylinder and multi- anvil apparatuses. Combination of the thermal model of with our results, shows that a solid inner core (and therefore initiation of a dynamo) may have been possible in the earliest history of the Moon (approximately 4.2 Ga ago), in agreement with. Thus a volatile poor lunar core may explain the thermal and magnetic history of the Moon.
Phase equilibria, fluid structure, and diffusivity of a discotic liquid crystal.
Cienega-Cacerez, Octavio; Moreno-Razo, José Antonio; Díaz-Herrera, Enrique; Sambriski, Edward John
2014-05-14
Molecular Dynamics simulations were performed for the Gay-Berne discotic fluid parameterized by GB(0.345, 0.2, 1.0, 2.0). The volumetric phase diagram exhibits isotropic (IL), nematic (ND), and two columnar phases characterized by radial distribution functions: the transversal fluid structure varies between a hexagonal columnar (CD) phase (at higher temperatures and pressures) and a rectangular columnar (CO) phase (at lower temperatures and pressures). The slab-wise analysis of fluid dynamics suggests the formation of grain-boundary defects in the CO phase. Longitudinal fluid structure is highly periodic with narrow peaks for the CO phase, suggestive of a near-crystalline (yet diffusive) system, but is only short-ranged for the CD phase. The IL phase does not exhibit anisotropic diffusion. Transversal diffusion is more favorable in the ND phase at all times, but only favorable at short times for the columnar phases. In the columnar phases, a crossover occurs where longitudinal diffusion is favored over transversal diffusion at intermediate-to-long timescales. The anomalous diffusivity is pronounced in both columnar phases, with three identifiable contributions: (a) the rattling of discogens within a transient "interdigitation" cage, (b) the hopping of discogens across columns, and (c) the drifting motion of discogens along the orientation of the director. PMID:24718439
Phase equilibria in DOPC/DPPC: Conversion from gel to subgel in two component mixtures.
Schmidt, Miranda L; Ziani, Latifa; Boudreau, Michelle; Davis, James H
2009-11-01
Biological membranes contain a mixture of phospholipids with varying degrees of hydrocarbon chain unsaturation. Mixtures of long chain saturated and unsaturated lipids with cholesterol have attracted a lot of attention because of the formation of two coexisting fluid bilayer phases in such systems over a broad range of temperature and composition. Interpretation of the phase behavior of such ternary mixtures must be based on a thorough understanding of the phase behavior of the binary mixtures formed with the same components. This article describes the phase behavior of mixtures of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) with 1,2-di-d(31)-palmitoyl-sn-glycero-3-phosphocholine (DPPC) between -20 and 50 degrees C. Particular attention has been paid to the phase coexistence below about 16 degrees C where the subgel phase appears. The changes in the shape of the spectrum (and its spectral moments) during the slow transformation process leads to the conclusion that below 16 degrees C the gel phase is metastable and the gel component of the two-phase mixture slowly transforms to the subgel phase with a slightly different composition. This results in a line of three-phase coexistence near 16 degrees C. Analysis of the transformation of the metastable gel domains into the subgel phase using the nucleation and growth model shows that the subgel domain growth is a two dimensional process. PMID:19895044
Phase equilibria and trace element partitioning in a magma ocean to 260 kilobars
NASA Technical Reports Server (NTRS)
Herzberg, Claude
1992-01-01
A magma ocean can solidify in a way that is intermediate between perfect equilibrium and perfect fractional crystallization. In order to model quantitatively any fractional crystallization scenario, it is necessary to understand the geochemical characteristics of the phases that crystallize from a magma ocean, and how they vary with pressure. The crystallizing phase is called the liquidus phase, and their identities were determined by numerous experiments utilizing the multianvil apparatus. For chondritic compositions the liquidus phases are as follows: olivine at 1 atmosphere to 100 kilobars; garnet from 100 to about 260 kilobars; silicate perovskite from 260 kilobars to possibly the core-mantle boundary in the Earth.
Multiple critical points and liquid liquid equilibria from the van der Waals like equations of state
NASA Astrophysics Data System (ADS)
Artemenko, Sergey; Lozovsky, Taras; Mazur, Victor
2008-06-01
The principal aim of this work is a comprehensive analysis of the phase diagram of water via the van der Waals like equations of state (EoSs) which are considered as superpositions of repulsive and attractive forces. We test more extensively the modified van der Waals EoS (MVDW) proposed by Skibinski et al (2004 Phys. Rev. E 69 061206) and refine this model by introducing instead of the classical van der Waals repulsive term a very accurate hard sphere EoS over the entire stable and metastable regions (Liu 2006 Preprint cond-mat/0605392). It was detected that the simplest form of MVDW EoS displays a complex phase behavior, including three critical points, and identifies four fluid phases (gas, low density liquid (LDL), high density liquid (HDL), and very high density liquid (VHDL)). Moreover the experimentally observed (Mallamace et al 2007 Proc. Natl Acad. Sci. USA 104 18387) anomalous behavior of the density of water in the deeply supercooled region (a density minimum) is reproduced by the MWDW EoS. An improvement of the repulsive part does not change the topological picture of the phase behavior of water in the wide range of thermodynamic variables. The new parameters set for second and third critical points are recognized by thorough analysis of experimental data for the loci of thermodynamic response function extrema.
NASA Astrophysics Data System (ADS)
Sengupta, Angan; Adhikari, Jhumpa
2016-05-01
The triangle-well (TW) potential is a simple model which is able to capture the essence of the intermolecular attraction in real molecules. Transition matrix Monte Carlo simulations in the grand canonical ensemble (GC-TMMC) are performed to investigate the role of the range of attraction on the features of fluid phase equilibria. As the TW potential range increases, the vapour-liquid coexistence curves shift towards a higher temperature range with the critical temperature and pressure increasing, and the critical density values decreasing. These GC-TMMC results are in excellent agreement with the predictions of Gibbs ensemble Monte Carlo and replica exchange Monte Carlo (REMC) simulations reported in literature. Using the GC-TMMC method, the vapour pressures are also computed directly from the particle number probability distributions (PNPDs). It has been noted in literature that the surface tension values are computationally more expensive and difficult to determine than other coexistence properties using molecular simulations. The PNPDs from GC-TMMC simulations along with Binder's formalism allow for the calculation of the interfacial tension with relative ease. Also, our simulation generated results for the interfacial tension are in good agreement with the literature data obtained using REMC (via the virial route) and the plots of our interfacial tension values as a function of temperature are smooth unlike the literature data.
Phase Equilibria, Microstructure, and High-Temperature Strength of TiC-Added Mo-Si-B Alloys
NASA Astrophysics Data System (ADS)
Miyamoto, Shimpei; Yoshimi, Kyosuke; Ha, Seong-Ho; Kaneko, Takahiro; Nakamura, Junya; Sato, Tetsuya; Maruyama, Kouichi; Tu, Rong; Goto, Takashi
2013-05-01
TiC was added to Mo-Si-B alloys using a conventional Ar arc-melting technique, and the phase equilibria, microstructure evolution, and high-temperature strength at 1673 K (1400 °C) were investigated. The primary phase changed to Mo solid solution (Moss), Mo5SiB2 (T2), or TiC depending on the composition. Following the primary phase solidification, a Moss + TiC, Moss + T2, or Moss + T2 + TiC + Mo2C eutectic reaction took place as the secondary solidification step. In some alloys, Moss + T2 + TiC and Moss + T2 + Mo2C eutectic reactions were present as higher-order solidification steps. After annealing at 2073 K (1800 °C) for 24 hours, Moss, T2, TiC, and Mo2C coexisted stably with microstructural coarsening. The coarsening rate was much faster in an alloy with no TiC dispersion, suggesting that TiC has a strong pinning effect on the grain boundary and interface migration. Compression tests conducted at 1673 K (1400 °C) revealed strength properties of almost all the alloys that were better than those of the Mo-Hf-C alloy (MHC). Alloy densities were 9 g/cm3 or less, which is lighter than pure Mo and MHC (≥10 g/cm3) and competitive with Ni-base superalloys. TiC-added Mo-Si-B alloys are promising candidates for ultrahigh-temperature materials beyond Ni-base superalloys.
Phase and extraction equilibria in the water-ammonium chloride-Sintamid-5 system
NASA Astrophysics Data System (ADS)
Lesnov, A. E.; Kudryashova, O. S.; Denisova, S. A.; Chepkasova, A. V.
2008-06-01
The solubility isotherm of the H2O-NH4Cl-Sintamid-5 ternary system at 298 K was constructed on the basis of refractometer measurements. It was found that the region of two-phase liquid equilibrium existed over a wide pH range at inorganic acid concentrations from 10 to 2 mol/l. The distribution of some metal ions between the phases was studied. Conditions for quantitative extraction of thallium(III) and gallium were determined.
Direct molecular dynamics simulation of liquid-solid phase equilibria for two-component plasmas.
Schneider, A S; Hughto, J; Horowitz, C J; Berry, D K
2012-06-01
We determine the liquid-solid phase diagram for carbon-oxygen and oxygen-selenium plasma mixtures using two-phase molecular dynamics simulations. We identify liquid, solid, and interface regions using a bond angle metric. To study finite-size effects, we perform 27,648- and 55,296-ion simulations. To help monitor nonequilibrium effects, we calculate diffusion constants D(i). For the carbon-oxygen system we find that D(O) for oxygen ions in the solid is much smaller than D(C) for carbon ions and that both diffusion constants are 80 or more times smaller than diffusion constants in the liquid phase. There is excellent agreement between our carbon-oxygen phase diagram and that predicted by Medin and Cumming. This suggests that errors from finite-size and nonequilibrium effects are small and that the carbon-oxygen phase diagram is now accurately known. The oxygen-selenium system is a simple two-component model for more complex rapid proton capture nucleosynthesis ash compositions for an accreting neutron star. Diffusion of oxygen, in a predominantly selenium crystal, is remarkably fast, comparable to diffusion in the liquid phase. We find a somewhat lower melting temperature for the oxygen-selenium system than that predicted by Medin and Cumming. This is probably because of electron screening effects. PMID:23005226
Direct molecular dynamics simulation of liquid-solid phase equilibria for two-component plasmas
NASA Astrophysics Data System (ADS)
Schneider, A. S.; Hughto, J.; Horowitz, C. J.; Berry, D. K.
2012-06-01
We determine the liquid-solid phase diagram for carbon-oxygen and oxygen-selenium plasma mixtures using two-phase molecular dynamics simulations. We identify liquid, solid, and interface regions using a bond angle metric. To study finite-size effects, we perform 27 648- and 55 296-ion simulations. To help monitor nonequilibrium effects, we calculate diffusion constants Di. For the carbon-oxygen system we find that DO for oxygen ions in the solid is much smaller than DC for carbon ions and that both diffusion constants are 80 or more times smaller than diffusion constants in the liquid phase. There is excellent agreement between our carbon-oxygen phase diagram and that predicted by Medin and Cumming. This suggests that errors from finite-size and nonequilibrium effects are small and that the carbon-oxygen phase diagram is now accurately known. The oxygen-selenium system is a simple two-component model for more complex rapid proton capture nucleosynthesis ash compositions for an accreting neutron star. Diffusion of oxygen, in a predominantly selenium crystal, is remarkably fast, comparable to diffusion in the liquid phase. We find a somewhat lower melting temperature for the oxygen-selenium system than that predicted by Medin and Cumming. This is probably because of electron screening effects.
Equilibria in Chemical Systems
Energy Science and Technology Software Center (ESTSC)
1992-01-01
SOLGASMIX-PV 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 pressuremore » 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.« less
Transport and Phase Equilibria Properties for Steam Flooding of Heavy Oils
Gabitto, Jorge; Barrufet, Maria
2002-11-20
The objectives of this research included experimental determination and rigorous modeling and computation of phase equilibrium diagrams, volumetric, and transport properties of hydrocarbon/CO2/water mixtures at pressures and temperatures typical of steam injection processes for thermal recovery of heavy oils.
A Classroom Experiment on Phase Equilibria Involving Orientational Disordering in Crystals.
ERIC Educational Resources Information Center
Mjojo, C. C.
1985-01-01
Background information, procedures used, and results obtained are provided for an experiment in which a phase diagram is determined using a differential scanning calorimeter. Commercial samples of D-camphoric anhydride (Eastman Kodak) and D,L-camphoric anhydride (Aldrich) were used in the experiment. (JN)
The system Ta-V-Si: Crystal structure and phase equilibria
Khan, A.U.; Broz, P.; Bursik, J.; Grytsiv, A.; Chen, X.-Q.; Giester, G.; Rogl, P.
2012-03-15
Phase relations have been evaluated for the Ta-V-Si system at 1500 and 1200 Degree-Sign C. Three ternary phases were found: {tau}{sub 1}-(Ta,V){sub 5}Si{sub 3} (Mn{sub 5}Si{sub 3}-type), {tau}{sub 2}-Ta(Ta,V,Si){sub 2} (MgZn{sub 2}-type) and {tau}{sub 3}-Ta(Ta,V,Si){sub 2} (MgCu{sub 2}-type). The crystal structure of {tau}{sub 2}-Ta(Ta,V,Si){sub 2} was solved by X-ray single crystal diffraction (space group P6{sub 3}/mmc). Atom order in the crystal structures of {tau}{sub 1}-(Ta,V){sub 5}Si{sub 3} (Mn{sub 5}Si{sub 3} type) and {tau}{sub 3}-Ta(Ta,V,Si){sub 2} was derived from X-ray powder diffraction data. A large homogeneity range was found for {tau}{sub 1}-(Ta{sub x}V{sub 1-x}){sub 5}Si{sub 3} revealing random exchange of Ta and V at a constant Si content. At 1500 Degree-Sign C, the end points of the {tau}{sub 1}-phase solution (0.082{<=}x{<=}0.624) are in equilibrium with the solutions (Ta{sub 1-x}V{sub x}){sub 5}Si{sub 3} (Cr{sub 5}B{sub 3} type, 0{<=}x{<=}0.128) and (Ta{sub x}V{sub 1-x}){sub 5}Si{sub 3} (W{sub 5}Si{sub 3} type, 0{<=}x{<=}0.048). - Graphical abstract: Phase relations have been evaluated for the Ta-V-Si system at 1500 and 1200 Degree-Sign C. Highlights: Black-Right-Pointing-Pointer Phase relations have been evaluated for the Ta-V-Si system at 1500 and 1200 Degree-Sign C. Black-Right-Pointing-Pointer Three ternary phases were found at 1500 Degree-Sign C. Black-Right-Pointing-Pointer At 1500 Degree-Sign C, {tau}{sub 1}-phase has large homogeneity region (0.064{<=}x{<=}0.624).
Phase equilibria and self-organizing behavior of side-chain liquid crystalline polymer mixtures
NASA Astrophysics Data System (ADS)
Chiu, Hao-Wen
1998-12-01
Phenomenological models for elucidating phase diagrams of binary smectic-A mixtures, polymer/smectic-A mixtures, induced smectic in nematic mixtures, and nematic/smectic mixtures have been proposed on the basis of the combination of the Flory-Huggins (FH) free energy of isotropic mixing and Maier-Saupe-McMillan (MSM) free energy for nematic/smectic ordering. The nematic and smectic order parameters have been coupled through the normalized partition and the orientation distribution functions. Flory-Huggins interaction parameter (chi) for isotropic mixing and the coupling term involving the nematic interaction parameter (nu) and the McMillan smectic interaction parameter (alpha) for phase transitions of liquid crystals have been incorporated in the calculation. The predictive capability of the combined FH/MSM theory has been demonstrated by testing with reported phase diagrams. Dynamics of phase separation and morphology development in mixtures of a nematic liquid crystal and a polymer due to thermal quenching have been investigated theoretically in comparison with experimental results. In the proposed model, the combined free energy densities of Flory-Huggins theory for isotropic mixing and Maier-Saupe (MS) theory for nematic ordering have been incorporated into the time-dependent Ginzburg-Landau equation (TDGL, type C). The temporal evolution of the structure factor and the emergence of phase separated liquid crystal (LC) domains have been simulated on the basis of an explicit central difference method based on a square lattice with a periodic boundary condition. Of particular interest is the observed plateau (or inflection) region in the growth dynamic curve, which may be attributed to the breakdown of the interconnected domains caused by the nematic ordering. The emergence of LC domains during polymerization induced phase separation in a polymer dispersed liquid crystal (PDLC) has been solved numerically by incorporating the reaction kinetics into the TDGL
NASA Astrophysics Data System (ADS)
Goergen, E. T.
2008-12-01
Coronal symplectitic reaction textures occur as a result of changes in intensive variables. This variation can arise as a result of changes in pressure and/or temperature or result from modification of bulk composition due to an influx of fluids. These processes lead to development of chemical potential gradients that drive diffusion and are responsible for the vermicular nature of symplectitic reaction textures. Deducing the P-T conditions of reaction and the P-T-X path responsible for texture formation is a difficult but critical step in interpreting the crystallization history of symplectites as well as providing appropriate boundary conditions for modeling texture development. Symplectite textures in gedrite-cordierite rocks from Thor-Odin gneiss dome in British Columbia, Canada preserve spl+crd, an+crd, and crn+crd two-phase assemblages after sillimanite porphyroblasts. These two-phase assemblages are not present as a consistent progression of layers as in other examples of symplectitic textures, but occur in a variety of locations with respect to the central sillimanite porphyroblast that are also unrelated to adjacent matrix mineral assemblages. This suggests that the chemical potential gradients responsible for symplectite formation are not consistent around the texture. The two-phase symplectitic assemblages are encased by a rim of polygonal cordierite. These inconsistent relationships make proper interpretation of the relative timing of symplectite and cordierite rim growth, as well as establishing the P-T-X conditions and kinetics of reaction difficult using traditional methods. The integration of mineral chemistry, phase-equilibria, crystallographic analysis and image analysis has provided a method of determining the P-T conditions at which symplectite formation began as well as providing information on how the size and nature of the chemical system evolved during reaction and growth. EBSD data from cordierite rims and the sillimanite porphyroblasts
High-temperature phase equilibria studies in the Bi-Sr- Ca-Cu-O-Ag system
NASA Astrophysics Data System (ADS)
Margulies, Lawrence
A variety of experimental techniques were utilized to examine the high temperature phase equilibria in the Bi- Sr-Ca-Cu-O-Ag system. Quenching studies were used to determine the liquid solubility of Ag in the Bi2Sr 2CaCu2O8 (Bi2212) melt and the details of the peritectic decomposition pathway of Bi2212 as a function on Ag content and oxygen partial pressure (PO2). A liquid immiscibility region between oxide and Ag liquids in the 8-98 at% range was found above 900°C. Two eutectics were found in the Bi2212-Ag pseudo-binary. On the oxide rich side, a eutectic exists at approximately 4 at% Ag. On the Ag rich side, a eutectic exists at approximately 98 at% Ag at a temperature of 15°C below the melting point of pure Ag. Six distinct solid phases were found to be in equilibrium with the partial melt within the Ag content and PO2 range studied. The stability of these solid phases were found to be highly sensitive to PO2, and to a much lesser extent Ag content. High temperature x-ray diffraction (HTXRD) studies of this system are in conflict with these results. It is suggested that these discrepancies are due to experimental artifacts caused by the significant thermal gradients and lack of full bulk sampling which is inherent in conventional HTXRD designs. In part II, a new furnace design compatible with synchrotron radiation sources is introduced to address these problems. This design allows for full bulk sampling in a low thermal gradient environment using Debye- Scherrer transmission geometry. Sample spinning is also introduced in the design to eliminate preferred orientation and incomplete powder averaging and allow for quantitative phase analysis and structural refinement. Studies on model systems are presented to demonstrate the capabilities for high resolution structural studies (Al 2O3) and time resolved phase transformation studies (SrCO 3). Finally, the Bi2212 system is examined to confirm the quenching results of part I, and to demonstrate the degree to which
TRANSPORT AND PHASE EQUILIBRIA PROPERITIES FOR STEAM FLOODING OF HEAVY OILS
Jorge Gabitto; Maria Barrufet
2002-09-01
Hydrocarbon/water and CO{sub 2} systems are frequently found in petroleum recovery processes, petroleum refining, and gasification of coals, lignites and tar sands. Techniques to estimate the phase volume and phase composition are indispensable to design and improve oil recovery processes such as steam, hot water, or CO{sub 2}/steam combinations of flooding techniques typically used for heavy oils. An interdisciplinary research program to quantify transport, PVT, and equilibrium properties of selected oil/CO{sub 2}/water mixtures at pressures up to 10,000 psia and at temperatures up to 500 F has been put in place. The objectives of this research include experimental determination and rigorous modeling and computation of phase equilibrium diagrams, and volumetric properties of hydrocarbon/CO{sub 2}/water mixtures at pressures and temperatures typical of steam injection processes for thermal recovery of heavy oils. Highlighting the importance of phase behavior, researchers ([1], and [2]) insist on obtaining truly representative reservoir fluids samples for experimental analysis. The prevailing sampling techniques used for compositional analysis of the fluids have potential for a large source of error. These techniques bring the sample to atmospheric conditions and collect the liquid and vapor portion of the samples for further analysis. We developed a new experimental technique to determine phase volumes, compositions and equilibrium K-values at reservoir conditions. The new methodology is able to measure phase volume and composition at reservoir like temperatures and pressures. We use a mercury free PVT system in conjunction with a Hewlett Packard gas chromatograph capable of measuring compositions on line at high pressures and temperatures. This is made possible by an essentially negligible disturbance of the temperature and pressure equilibrium during phase volume and composition measurements. In addition, not many samples are withdrawn for compositional analysis
Luigjes, Bob; Thies-Weesie, Dominique M E; Erné, Ben H; Philipse, Albert P
2012-06-20
The first experimental osmotic equation of state is reported for well-defined magnetic colloids that interact via a dipolar hard-sphere potential. The osmotic pressures are determined from the sedimentation equilibrium concentration profiles in ultrathin capillaries using a low-velocity analytical centrifuge, which is the subject of the accompanying paper I. The pressures of the magnetic colloids, measured accurately to values as low as a few pascals, obey Van 't Hoff's law at low concentrations, whereas at increasing colloid densities non-ideality appears in the form of a negative second virial coefficient. This virial coefficient corresponds to a dipolar coupling constant that agrees with the coupling constant obtained via independent magnetization measurements. The coupling constant manifests an attractive potential of mean force that is significant but yet not quite strong enough to induce dipolar chain formation. Our results disprove van der Waals-like phase behavior of dipolar particles for reasons that are explained. PMID:22617544
Experimental Determination of Phase Equilibria in the Silver-Copper Oxide System at High Temperature
Darsell, Jens T.; Weil, K. Scott
2007-06-01
The phase diagram of silver-copper oxide was studied using thermal, microstructural and compositional analysis of quenched samples. The eutectic and monotectic temperature were found and compared to previous data. The miscibility gap was analyzed at higher temperatures than previous experimental work. The profile of the miscibility gap was found to extend from the monotectic composition and extend further into the copper rich portion than previously experimental work had show, which verifies a previous computational study.
NASA Astrophysics Data System (ADS)
Costandy, Joseph; Michalis, Vasileios K.; Tsimpanogiannis, Ioannis N.; Stubos, Athanassios K.; Economou, Ioannis G.
2015-09-01
The direct phase coexistence methodology was used to predict the three-phase equilibrium conditions of carbon dioxide hydrates. Molecular dynamics simulations were performed in the isobaric-isothermal ensemble for the determination of the three-phase coexistence temperature (T3) of the carbon dioxide-water system, at pressures in the range of 200-5000 bar. The relative importance of the water-water and water-guest interactions in the prediction of T3 is investigated. The water-water interactions were modeled through the use of TIP4P/Ice and TIP4P/2005 force fields. The TraPPE force field was used for carbon dioxide, and the water-guest interactions were probed through the modification of the cross-interaction Lennard-Jones energy parameter between the oxygens of the unlike molecules. It was found that when using the classic Lorentz-Berthelot combining rules, both models fail to predict T3 accurately. In order to rectify this problem, the water-guest interaction parameters were optimized, based on the solubility of carbon dioxide in water. In this case, it is shown that the prediction of T3 is limited only by the accuracy of the water model in predicting the melting temperature of ice.
Applications of Wang-Landau sampling to determine phase equilibria in complex fluids
NASA Astrophysics Data System (ADS)
Ganzenmüller, Georg; Camp, Philip J.
2007-10-01
Applications of the Wang-Landau algorithm for simulating phase coexistence at fixed temperature are presented. The number density is sampled using either volume scaling or particle insertion/deletion. The resulting algorithms, while being conceptually easy, are of comparable efficiency to existing multicanonical methods but with the advantage that neither the chemical potential nor the pressure at phase coexistence has to be estimated in advance of the simulation. First, we benchmark the algorithm against literature results for the vapor-liquid transition in the Lennard-Jones fluid. We then demonstrate the general applicability of the algorithm by studying vapor-liquid coexistence in two examples of complex fluids: charged soft spheres, which exhibit a transition similar to that in the restricted primitive model of ionic fluids, being characterized by strong ion pairing in the vapor phase; and Stockmayer fluids with high dipole strengths, in which the constituent particles aggregate to form chains, and for which the very existence of a transition has been widely debated. Finally, we show that the algorithm can be used to locate a weak isotropic-nematic transition in a fluid of Gay-Berne mesogens.
Applications of Wang-Landau sampling to determine phase equilibria in complex fluids.
Ganzenmüller, Georg; Camp, Philip J
2007-10-21
Applications of the Wang-Landau algorithm for simulating phase coexistence at fixed temperature are presented. The number density is sampled using either volume scaling or particle insertion/deletion. The resulting algorithms, while being conceptually easy, are of comparable efficiency to existing multicanonical methods but with the advantage that neither the chemical potential nor the pressure at phase coexistence has to be estimated in advance of the simulation. First, we benchmark the algorithm against literature results for the vapor-liquid transition in the Lennard-Jones fluid. We then demonstrate the general applicability of the algorithm by studying vapor-liquid coexistence in two examples of complex fluids: charged soft spheres, which exhibit a transition similar to that in the restricted primitive model of ionic fluids, being characterized by strong ion pairing in the vapor phase; and Stockmayer fluids with high dipole strengths, in which the constituent particles aggregate to form chains, and for which the very existence of a transition has been widely debated. Finally, we show that the algorithm can be used to locate a weak isotropic-nematic transition in a fluid of Gay-Berne mesogens. PMID:17949170
Goodwin, A.R.; Mehl, J.B.; Moldover, M.R.
1996-12-01
A reentrant rf cavity resonator has been developed for automated detection of phase separation of fluid mixtures contained within the cavity. Successful operation was demonstrated by redetermining the phase boundaries of a CO{sub 2}+C{sub 2}H{sub 6} mixture in the vicinity of its critical point. We developed an accurate electrical model for the resonator and used helium to determine the deformation of the resonator under pressure. With the model and pressure compensation, the resonator was capable of very accurate dielectric measurements. We confirmed this by remeasuring the molar dielectric polarizability {ital A}{sub {epsilon}} of argon and obtained the result {ital A}{sub {epsilon}}=(4.140{plus_minus}0.006) cm{sup 3}/mol (standard uncertainty) in excellent agreement with published values. We exploited the capability for accurate dielectric measurements to determine the densities of the CO{sub 2}+C{sub 2}H{sub 6} mixture at the phase boundaries and to determine the dipole moment of 1,1,1,2,3,3-hexafluoropropane, a candidate replacement refrigerant. Near the operating frequency of 375 MHz the capacitor in the resonator has an impedance near 14 {Omega}. This low impedance is more tolerant of electrical conductivity within the test fluid and in parallel paths in the support structures than comparable capacitors operating at audio frequencies. This will be an advantage for operation at high temperatures where some conductivity must be expected in all fluids. Of further value for high-temperature applications, the present rf resonator has only two metal{endash}insulator joints. These joints seal coaxial cables; neither joint is subjected to large mechanical stresses and neither joint is required to maintain precise dimensional tolerances. The resonator is rugged and may be operated with inexpensive electronics.
Phase equilibria in a system of aqueous arginine with an octane solution of sulfonic acid
NASA Astrophysics Data System (ADS)
Kuvaeva, Z. I.; Koval'chuk, I. V.; Vodop'yanova, L. A.; Soldatov, V. S.
2013-05-01
The extraction of arginine (Arg) from aqueous salt (0.1 M NaCl) solutions with a sulfo extractant in a wide range of pH values and amino acid concentrations was studied. The 0.1 M solution of dinonylnaphthalenesulfonic acid (HD) in octane was used as an extractant. The degree of extraction was found to be high at pH 0.8-9.0. This can be explained by the effect of additional intermolecular interactions in the extractant phase involving the guanidine group of Arg.
NASA Technical Reports Server (NTRS)
Walker, D.; Kirkpatrick, R. J.; Longhi, J.; Hays, J. F.
1976-01-01
Experimental crystallization of a lunar picrite composition (sample 12002) at controlled linear cooling rates produces systematic changes in the temperature at which crystalline phases appear, in the texture, and in crystal morphology as a function of cooling rate. Phases crystallize in the order olivine, chromium spinel, pyroxene, plagioclase, and ilmenite during equilibrium crystallization, but ilmenite and plagioclase reverse their order of appearance and silica crystallizes in the groundmass during controlled cooling experiments. The partition of iron and magnesium between olivine and liquid is independent of cooling rate, temperature, and pressure. Comparison of the olivine nucleation densities in the lunar sample and in the experiments indicates that the sample began cooling at about 1 deg C/hr. Pyroxene size, chemistry, and growth instability spacings, as well as groundmass coarseness, all suggest that the cooling rate subsequently decreased by as much as a factor of 10 or more. The porphyritic texture of this sample, then, is produced at a decreasing, rather than a discontinuously increasing, cooling rate.
Spin Equilibria in Monomeric Manganocenes: Solid State Magnetic and EXAFS Studies
Walter, M. D.; Sofield, C. D.; Booth, C. H.; Andersen, R. A.
2009-02-09
Magnetic susceptibility measurements and X-ray data confirm that tert-butyl-substituted manganocenes [(Me{sub 3}C){sub n}C{sub 5}H{sub 5?n}]{sub 2}Mn (n = 1, 2) follow the trend previously observed with the methylated manganocenes; that is, electron-donating groups attached to the Cp ring stabilize the low-spin (LS) electronic ground state relative to Cp{sub 2}Mn and exhibit higher spin-crossover (SCO) temperatures. However, introducing three CMe{sub 3} groups on each ring gives a temperature-invariant high-spin (HS) state manganocene. The origin of the high-spin state in [1,2,4-(Me{sub 3}C){sub 3}C{sub 5}H{sub 2}]{sub 2}Mn is due to the significant bulk of the [1,2,4-(Me{sub 3}C){sub 3}C{sub 5}H{sub 2}]{sup -} ligand, which is sufficient to generate severe inter-ring steric strain that prevents the realization of the low-spin state. Interestingly, the spin transition in [1,3-(Me{sub 3}C){sub 2}C{sub 5}H{sub 3}]{sub 2}Mn is accompanied by a phase transition resulting in a significant irreversible hysteresis ({Delta}T{sub c} = 16 K). This structural transition was also observed by extended X-ray absorption fine-structure (EXAFS) measurements. Magnetic susceptibility studies and X-ray diffraction data on SiMe{sub 3}-substituted manganocenes [(Me{sub 3}Si){sub n}C{sub 5}H{sub 5-n}]{sub 2}Mn (n = 1, 2, 3) show high-spin configurations in these cases. Although tetra- and hexasubstituted manganocenes are high-spin at all accessible temperatures, the disubstituted manganocenes exhibit a small low-spin admixture at low temperature. In this respect it behaves similarly to [(Me{sub 3}C)(Me{sub 3}Si)C{sub 5}H{sub 3}]{sub 2}Mn, which has a constant low-spin admixture up to 90 K and then gradually converts to high-spin. Thermal spin-trapping can be observed for [(Me{sub 3}C)(Me{sub 3}Si)C{sub 5}H{sub 3}]{sub 2}Mn on rapid cooling.
NASA Astrophysics Data System (ADS)
Bohnenstiehl, Scot David
In this work, the low temperature synthesis of MgB2 from Mg/B and MgH2/B powder mixtures was studied using Differential Scanning Calorimetry (DSC). For the Mg/B powder mixture, two exothermic reaction events were observed and the first reaction event was initiated by the decomposition of Mg(OH)2 on the surface of the magnesium powder. For the MgH 2/B powder mixture, there was an endothermic event at ˜375 °C (the decomposition of MgH2 into H2 and Mg) and an exothermic event ˜600 °C (the reaction of Mg and B). The Kissinger analysis method was used to estimate the apparent activation energy of the Mg and B reaction using DSC data with different furnace ramp rates. The limitations of MgB2 low temperature synthesis led to the development of a high pressure induction furnace that was constructed using a pressure vessel and an induction heating power supply. The purpose was to not only synthesize more homogeneous MgB2 samples, but also to determine whether MgB2 melts congruently or incongruently. A custom implementation of the Smith Thermal Analysis method was developed and tested on aluminum and AlB2, the closest analogue to MgB2. Measurements on MgB2 powder and a high purity Mg/B elemental mixture confirmed that MgB2 melts incongruently and decomposes into a liquid and MgB4 at ˜1445 °C at 10 MPa via peritectic decomposition. Another measurement using a Mg/B elemental mixture with impure boron suggested that ˜0.7 wt% carbon impurity in the boron raised the incongruent melting temperature to ˜1490-1500 °C. Lastly, the solubility limit for carbon in MgB2 was studied by making samples from B4C and Mg at 1530 °C, 1600 °C and 1700 °C in the high pressure furnace. All three samples had three phases: Mg, MgB2C2, and carbon doped MgB2. The MgB 2C2 and carbon doped MgB2 grain size increased with temperature and the 1700 °C sample had needle-like grains for both phases. The presence of the ternary phase, MgB2C2, suggested that the maximum doping limit for carbon in
Anderson, Brian J; Bazant, Martin Z; Tester, Jefferson W; Trout, Bernhardt L
2005-04-28
We present the application of a mathematical method reported earlier by which the van der Waals-Platteeuw statistical mechanical model with the Lennard-Jones and Devonshire approximation can be posed as an integral equation with the unknown function being the intermolecular potential between the guest molecules and the host molecules. This method allows us to solve for the potential directly for hydrates for which the Langmuir constants are computed, either from experimental data or from ab initio data. Given the assumptions made in the van der Waals-Platteeuw model with the spherical-cell approximation, there are an infinite number of solutions; however, the only solution without cusps is a unique central-well solution in which the potential is at a finite minimum at the center to the cage. From this central-well solution, we have found the potential well depths and volumes of negative energy for 16 single-component hydrate systems: ethane (C2H6), cyclopropane (C3H6), methane (CH4), argon (Ar), and chlorodifluoromethane (R-22) in structure I; and ethane (C2H6), cyclopropane (C3H6), propane (C3H8), isobutane (C4H10), methane (CH4), argon (Ar), trichlorofluoromethane (R-11), dichlorodifluoromethane (R-12), bromotrifluoromethane (R-13B1), chloroform (CHCl3), and 1,1,1,2-tetrafluoroethane (R-134a) in structure II. This method and the calculated cell potentials were validated by predicting existing mixed hydrate phase equilibrium data without any fitting parameters and calculating mixture phase diagrams for methane, ethane, isobutane, and cyclopropane mixtures. Several structural transitions that have been determined experimentally as well as some structural transitions that have not been examined experimentally were also predicted. In the methane-cyclopropane hydrate system, a structural transition from structure I to structure II and back to structure I is predicted to occur outside of the known structure II range for the cyclopropane hydrate. Quintuple (L
NASA Astrophysics Data System (ADS)
Huang, Fangfang; Scaillet, Bruno; Wang, Rucheng; Erdmann, Saskia; Chen, Yan; Faure, Michel; Liu, Hongsheng; Xie, Lei; Wang, Bo; Zhu, Jinchu
2016-04-01
In South China, the huge distribution of the Mesozoic metallogenic province reflects the abundant magmatism and associated mineralizations which occurred during that period. Building up the phase equilibrium diagrams of representative Mesozoic granites allows us to better understand Mesozoic magmatic events, an approach so far little applied to granites of South China. The Qitianling ganite is a representative Jurassic A-type metaluminous pluton which is associated with tin mineralization in South China. The dominant rock-types are hornblende-biotite monzonitic granites, biotite±hornblende bearing granites and fine-grained biotite-bearing granites. Three metaluminous granite samples (QTL38C, QTL14A and QTL13), of varying mafic character but all bearing hornblende, were chosen for constraining crystallization and magma generation conditions of the Qitianling composite batholith. Crystallization experiments were performed in the 100-700 MPa range, albeit mainly at 200 MPa, at an fO2 at NNO-1 or NNO +2.5, in a temperature range 700°C to 900°C. At 200 MPa, the water content in melt varies between 3 wt% and 6.5 wt% (water-saturated). Experimental results show that under H2O-saturated conditions and at NNO-1, ilmenite, magnetite and pyroxene are the liquidus phases, followed by hornblende, biotite and plagioclase. Hornblende is present only in the most mafic sample (QTL38C), below 900°C and above 5 wt% H2O. In contrast, for H2O-saturated conditions and at NNO+2.5, magnetite, pyroxene crystallize first, followed by biotite while ilmenite is rarely observed. Petrographic observations of natural samples show that magnetite and ilmenite coexist, whereas pyroxene is never observed. The Fe# value (Fe/Mg+Fe) of natural amphibole goes up to 0.69, being on average at 0.67. Experiments indicate that the crystallization of pyroxene occurs at early magmatic stages, but it breaks down to hornblende and biotite at low temperatures, explaining its absence in natural assemblages
Newkirk, H.; Ryerson, F.; Coles, D.; Hoenig, C.; Rozsa, R.; Rossington, C.; Bazan, F.; Tewhey, J.
1980-01-01
The assemblage of coexisting phases in SYNROC D is perovskite, zirconolite, nepheline and spinel. Cesium from the supernate is to be immobilized in hollandite. In the current processing scheme, presynthesized granules of hollandite are added to calcined SYNROC D powders prior to hot procesing or sintering. The disposition of inert and radwaste components of Savannah River Plant (SRP) wastes in SYNROC D formulations has been determined by means of optical microscopy, XRD, XRF, SEM, STEM, electron microprobe analysis and autoradiography. A summary of results is presented. Leaching studies of SYNROC D have been done by means of static, high temperature experiments and continuous-flow experiments. The data reported are from high-temperature experiments (distilled water, powdered sample, 150/sup 0/C, one day). The elements reported are the only ones observed in the leachate. Analysis was done by means of XRF. The flowsheet which depicts the current experimental methods that are being employed at LLNL to produce SYNROC D samples containing presynthesized Cs-bearing hollandite is presented. The starting material for SYNROC D (high Fe, high Al and composite compositions) is simulated sludge obtained in 55 gallon quantities from Southwestern Chemical Corporation. Hot pressing temperatures for SYNROC D are 1000 to 1150/sup 0/C. Hot pressing temperatures for hollandite are 1200 to 1400/sup 0/C.
Anovitz, L.M.; Labotka, T.C.; Blencoe, J.G.; Singh, J.; Horita, J.
1999-09-12
An understanding of activity-composition (a/X) relations and phase equilibria for halite-bearing, mixed-species supercritical fluids is critically important in many geological and industrial applications. The authors have performed experiments on the a/X relations and phase equilibria of H{sub 2}O-CO{sub 2}-NaCl fluids at 5OO C, 500 bars, to obtain highly accurate and precise data for this ternary system. H{sub 2}O-CO{sub 2}-NaCl samples were reacted at a (H{sub 2}O) = 0.350, 0.425, 0.437, 0.448, 0.560, 0.606, 0.678, 0.798, and 0.841. Results indicate that fluids with these activities lie in the vapor-NaCl two-phase region, and that a fluid with the last value has a composition close to the three-phase (vapor + brine + halite) field. Data from these experiments and NaCl solubility runs also suggest that the vapor comer of the three-phase field lies near X(H{sub 2}O) = 0.760, X(NaCl) = 0.065, which is a significantly more water-rich composition than suggested by the model of [1].
Ponweiser, Norbert; Lengauer, Christian L.; Richter, Klaus W.
2011-01-01
The phase equilibria and reaction temperatures in the system Al–Cu were re-investigated by a combination of optical microscopy, powder X-ray diffraction (XRD) at ambient and elevated temperature, differential thermal analysis (DTA) and scanning electron microscopy (SEM). A full description of the phase diagram is given. The phase equilibria and invariant reactions in the Cu-poor part of the phase diagram could be confirmed. The Cu-rich part shows some differences in phase equilibria and invariant reactions compared to the known phase diagram. A two phase field was found between the high temperature phase η1 and the low temperature phase η2 thus indicating a first order transition. In the ζ1/ζ2 region of the phase diagram recent findings on the thermal stability could be widely confirmed. Contrary to previous results, the two phase field between δ and γ1 is very narrow. The results of the current work indicate the absence of the high temperature β0 phase as well as the absence of a two phase field between γ1 and γ0 suggesting a higher order transition between γ1 and γ0. The structure of γ0 (I-43m, Cu5Zn8-type) was confirmed by means of high-temperature XRD. Powder XRD was also used to determine the structure of the high temperature phase η1-Al1−δCu. The phase is orthorhombic (space group Cmmm) and the lattice parameters are a = 4.1450(1) Å, b = 12.3004(4) Å and c = 8.720(1) Å; atomic coordinates are given. PMID:27103761
Two-population replicator dynamics and number of Nash equilibria in matrix games
NASA Astrophysics Data System (ADS)
Galla, T.
2007-04-01
We study the connection between the evolutionary replicator dynamics and the number of Nash equilibria in large random bi-matrix games. Using techniques of disordered systems theory we compute the statistical properties of both, the fixed points of the dynamics and the Nash equilibria. Except for the special case of zero-sum games, one finds a transition as a function of the so-called co-operation pressure between a phase in which there is a unique stable fixed point of the dynamics coinciding with a unique Nash equilibrium, and an unstable phase in which there are exponentially many Nash equilibria with statistical properties different from the stationary state of the replicator equations. Our analytical results are confirmed by numerical simulations of the replicator dynamics, and by explicit enumeration of Nash equilibria.
NASA Astrophysics Data System (ADS)
O'Hara, M. J.; Herzberg, C.
2002-06-01
The concentrations and ratios of the major elements determine the physical properties and the phase equilibria behavior of peridotites and basalts in response to the changing energy contents of the systems. The behavior of the trace elements and isotopic features are influenced in their turn by the phase equilibria, by the physical character of the partial melting and partial crystallization processes, and by the way in which a magma interacts with its wall rocks. Concentrating on the trace element and isotope contents of basalts to the exclusion of the field relations, petrology, major element data, and phase equilibria is as improvident as slaughtering the buffalo for the sake of its tongue. The crust is a cool boundary layer and a density filter, which impedes the upward transfer of hot, dense "primary" picritic and komatiitic liquids. Planetary crusts are sites of large-scale contamination and extensive partial crystallization of primitive melts striving to escape to the surface. Escape of truly unmodified primitive melts to the surface is a rare event, requiring the resolution of daunting problems in chemical and mechanical engineering. Primary status for volumetrically abundant basalts such as mid-ocean ridge basalt, ocean island basalt, and continental flood basalts is denied by their low-pressure cotectic character, first remarked upon on petrological grounds in 1928 and on experimental grounds in 1962. These basalt liquids are products of crystal-liquid separation at low pressure. Primary status for these common basalts is further denied by the phase equilibria of such compositions at elevated pressures, when the required residual mantle mineralogy (magnesian olivine and orthopyroxene) is not stable at the liquidus. It is also denied by the picritic or komatiitic nature of partial melts of candidate upper-mantle compositions at high pressures - a conclusion supported by calculation of the melt composition, which would need to be extracted in order to
Sterner, S.M.; Chou, I.-Ming; Downs, R.T.; Pitzer, Kenneth S.
1992-01-01
The Gibbs energies of mixing for NaCl-KCl binary solids and liquids and solid-saturated NaCl-KCl-H2O ternary liquids were modeled using asymmetric Margules treatments. The coefficients of the expressions were calibrated using an extensive array of binary solvus and solidus data, and both binary and ternary liquidus data. Over the PTX range considered, the system exhibits complete liquid miscibility among all three components and extensive solid solution along the anhydrous binary. Solid-liquid and solid-solid phase equilibria were calculated by using the resulting equations and invoking the equality of chemical potentials of NaCl and KCl between appropriate phases at equilibrium. The equations reproduce the ternary liquidus and predict activity coefficients for NaCl and KCl components in the aqueous liquid under solid-saturation conditions between 673 and 1200 K from vapor saturation up to 5 kbar. In the NaCl-KCl anhydrous binary system, the equations describe phase equilibria and predict activity coefficients of the salt components for all stable compositions of solid and liquid phases between room temperature and 1200 K and from 1 bar to 5 kbar. ?? 1992.
NASA Astrophysics Data System (ADS)
Tramontano, S.; Gualda, G. A. R.; Ghiorso, M. S.; Kennedy, B.
2015-12-01
It is important to understand what triggers silicic eruptions because of the implications for modern-day systems. The goal of this project is to use phase equilibria modeling (i.e. rhyolite-MELTS) to determine to what extent magmas within the crust are induced to erupt due to external triggers (e.g. earthquakes; new magma injection; neighboring eruptions) and to what extent they naturally evolve to a point where eruption is inevitable (e.g. by fluid exsolution and decrease in magma strength and density). Whole-rock compositions from four rhyolite tuffs across the globe associated with large or supereruptions (Mamaku Tuff, New Zealand; Peach Spring Tuff, SW USA; early and late-erupted Bishop Tuff, California; and Toba Tuff, Indonesia) are studied using rhyolite-MELTS modeling. Key physical properties of magma are strongly affected by the initial volatile content due to fluid exsolution. By running simulations with varying water contents, we can track the evolution of fluid exsolution during crystallization. Isobaric (constrained temperature change at constant pressure) and isochoric (constrained temperature change at constant volume) models were run for the four compositions. In constrained-pressure scenarios, fluid is free to exsolve as crystallization proceeds, and the total system volume can increase or decrease accordingly; this would require deformation of the surrounding crust to accommodate the magma volume change. In constrained-volume scenarios, bubble exsolution is limited to the volume change due to crystallization; in this case, pressure can decrease or increase (if bubbles are absent or present). For fixed-pressure scenarios, fluid exsolution is more extensive and leads to internal triggering, at least for fluid-saturated conditions; external triggering is more likely in fluid-undersaturated conditions. For fixed-volume scenarios, none of the systems cross a fragmentation threshold for the crystal contents typically observed in natural pumice. If
Elvassore, N.; Bertucco, A.; Wahlstroem, A.
1999-05-01
A method for calculating the vapor-liquid equilibria of mixtures between hydrofluorocarbons and lubricant oils is presented. A cubic equation of state is used containing three parameters: the attractive on, a, the volume parameter, b, and the number of external degrees of freedom per molecule, c. To allow calculation of the parameters of the high molecular weight components, whose critical constants and vapor pressure are unknown, a group-contribution approach is developed for a, b, and c. The extension to mixtures is achieved by applying Huron-Vidal mixing rules. A modified Uniquac model is used to evaluate infinite-pressure activity coefficients. With the proposed method, the density of pure heavy components (such as n-hexadecane and pentaerythritol esters) is predicted as a function of temperature. Vapor-liquid equilibria calculations are presented for binary mixtures between several hydrofluorocarbons and pentaerythritol esters or hexadecane; a comparison with the results obtained by available models is also outlined.
Lim, J.S.; Park, J.Y.; Lee, B.G.; Lee, Y.W.; Kim, J.D.
1999-12-01
Isothermal vapor-liquid equilibria were measured in the binary systems 1,1,1,2-tetrafluoroethane + isobutane at 303.2 and 323.2 K, 1,1-difluoroethane + isobutane at 303.2, 313.2, 323.2, and 333.2 K, and difluoromethane + isobutane at 301.8 and 321.8 K in a circulation-type equilibrium apparatus. The experimental data were well correlated with the Peng-Robinson equation of state using the Wong and Sandler mixing rules.
NASA Astrophysics Data System (ADS)
Rapp, R. P.; Nishiyama, N.; Irifune, T.; Inoue, T.; Yamasaki, D.
2003-12-01
Ocean island basalts (OIBs) provide geochemical evidence for the presence of crustally-derived sedimentary material in the deep mantle plume source region for EM-type OIBs, and global seismic tomography provides us with dramatic images of subducted slabs, presumably carrying a sediment component, penetrating through the transition zone and into the lower mantle, in some cases to the core-mantle boundary. In an effort to better constrain the geochemical effects of deeply recycled sedimentary material in subduction zones, and their role in the petrogenesis of EM-type OIBs, we have undertaken a series of phase equlibria experiments in the multi-anvil apparatus at 10-25 GPa, using natural sediment lithologies as starting materials. The goal of these experiments is to identify the dominant phases in deeply subducted sediments, constrain their P-T stability limits, and to assess their role in crustal recycling and element redistribution in the deep mantle during subduction. The phase equilibria experiments were performed in a 2000-ton Kawai-type apparatus, using tungsten carbide cubes with 3 mm TEL and Cr-doped MgO and zirconia pressure media. A cylindrical lanthanum chromite heater was used, along with short (< 1 mm), thick-walled, pressure-welded gold capsules to minimize thermal gradients and to retain the small amounts of water (< 1 wt%) present in the starting material, and long run-durations (12-48 hours) in order to facilitate future analyses of the dominant phases for key trace elements using the ion microprobe. Our preliminary results at 10-25 GPa indicate that K-hollandite (KalSi3O3) and stishovite are the primary high-pressure phases in the sediment composition, with subordinate garnet and an as-yet-unidentified (possibly hydrous) Al-silicate phase present as well. These results suggest that K-hollandite is the primary repository for incompatible elements (e.g., La, Ce, Sr, Ba, Rb, etc., and the heat-producing elements K, U and Th) in sedimentary material
NASA Astrophysics Data System (ADS)
Pester, Nicholas J.; Reeves, Eoghan P.; Rough, Mikaella E.; Ding, Kang; Seewald, Jeffrey S.; Seyfried, William E.
2012-08-01
As part of an integrated study conducted at the Lucky Strike Seamount (Mid-Atlantic Ridge, 37°17'N) in 2008, gas-tight sampling devices were used to collect high-temperature (˜300 °C) hydrothermal fluids issuing from sulfide structures distributed throughout the vent field located in the summit depression. Compared with previous observations from 1993 to 1997, the most substantial changes in vent fluid compositions are dramatically increased CO2 concentrations (˜5×, up to 133 mmol/L) and the observation of vent fluids enriched in dissolved chloride relative to seawater. Combined with an increase in δ13C values by ˜4‰ in 2008, the elevated CO2 indicates replenishment of the magmatic heat source and may be indicative of a recent magmatic event. The additional supporting fluid chemistry is, however, similar to that of the previous sampling intervals, necessitating a reassessment of the subseafloor controls on vent fluid chemistry at Lucky Strike in the context of recently obtained geophysical data that provides the depth/extent of a steady-state magma chamber. Two-phase behavior is indicated by the chloride variability in the vent fluids; and comparison with experimental data for the associated chloride-dependent partitioning of minor/trace elements suggests the possibility of a similar source fluid for all the vent structures, while limiting the likelihood of shallow phase separation and subseafloor mixing for the hydrothermal end-members. A recently calibrated Fe/Mn geothermometer indicates minimum subseafloor equilibration temperatures of 350-385 °C. However, constraints imposed by dissolved Si/Cl in conjunction with geophysical observations are consistent with peak reaction conditions at temperatures of 430-475 °C and pressures near the top of the axial magma chamber (˜410-480 bars), where magmatic CO2 becomes entrained in the circulating fluids. The distance between the magma chamber and the seafloor at Lucky Strike is substantially greater than at
NASA Astrophysics Data System (ADS)
Brugier, Yann-Aurélien; Pichavant, Michel; di Muro, Andréa; Bourdier, Jean-Louis
2015-04-01
The eruptive activity of the Piton de la Fournaise (PdF) hotspot volcano is monitored by geophysical, geochemical and petrological approaches. Nevertheless, the structure of the feeding system and magma reservoirs is still debated. 4 different lava groups occur at PdF: (1) Steady State Basalts (SSB), the dominant group in the recent activity, (2) the Differentiated Lavas group, typical of the early activity, (3) the Picrites group with olivine-rich lavas (oceanites) characteristic of La Réunion volcanism and (4) the Abnormal Group (AbG) that contains lavas with mixed geochemical characteristics. To understand the petrogenetic relations between the 4 groups of lavas, constrain the structure of the feeding system and the magma storage conditions, experimental phase equilibria have been determined under fluid-present conditions, with either H2O or H2O+CO2 added, for a SSB lava from the 2009 eruption. Experiments have been performed both at high pressures (HP) and 1atm. The HP experiments were carried out in an IHPV, pressurized with Ar-H2 mixtures, at 50MPa and 400MPa. The 1atm experiments used a vertical CO-CO2 gas mixing furnace. Experimental products were analyzed by SEM, EMPA and µ-FTIR Spectroscopy. Results at 50 MPa lead to a crystallization sequence in the order olivine (ol, + spinel), clinopyroxene (cpx), plagioclase (plag). Volatile concentrations in experimental glasses range from 0.5 to 1 wt% for H2O and 30 to 180 ppm for CO2, within the range of glass inclusions in olivine phenocrysts. Fo contents in ol, Mg# in cpx and An contents in plag are in agreement with compositions of natural phenocrysts, suggesting that our experiments closely approach the shallow magmatic evolution at PdF. Preliminary experiments at 400 MPa indicate a change in the crystallization sequence, olivine being replaced by cpx as the liquidus phase. Our data are in marked contrast with previous experimental results under volatile-free conditions. Experiments at 1 atm are in progress
NASA Astrophysics Data System (ADS)
Benziane, Mokhtar; Khimeche, Kamel; Dahmani, Abdellah; Nezar, Sawsen; Trache, Djalal
2012-06-01
Solid-liquid equilibria for three binary mixtures, n-Eicosane (1) + Lauric acid (2), n-Tetracosane (1) + Stearic acid (2), and n-Octacosane (1) + Palmitic acid (2), were measured using a differential scanning calorimeter. Simple eutectic behaviour was observed for these systems. The experimental results were correlated by means of the modified UNIFAC (Larsen and Gmehling versions), UNIQUAC and ideal models. The root-mean-square deviations of the solubility temperatures for all measured data vary from 0.26 to 3.15 K and depend on the particular model used. The best solubility correlation was obtained with the UNIQUAC model.
Natural equilibria in steady-state neutron diffusion with temperature feedback
Pounders, J. M.; Ingram, R.
2013-07-01
The critical diffusion equation with feedback is investigated within the context of steady-state multiphysics. It is proposed that for critical configurations there is no need to include the multiplication factor k in the formulation of the diffusion equation. This is notable because exclusion of k from the coupled system of equations precludes the mathematically tenuous notion of a nonlinear eigenvalue problem. On the other hand, it is shown that if the factor k is retained in the diffusion equation, as is currently common practice, then the resulting problem is equivalent to the constrained minimization of a functional representing the critical equilibrium of neutron and temperature distributions. The unconstrained solution corresponding to k = 1 represents the natural equilibrium of a critical system at steady-state. Computational methods for solving the constrained problem (with k) are briefly reviewed from the literature and a method for the unconstrained problem (without k) is outlined. A numerical example is studied to examine the effects of the constraint in the nonlinear system. (authors)
Rai, Neeraj; Siepmann, J Ilja
2007-09-13
The explicit hydrogen version of the transferable potentials for phase equilibria (TraPPE-EH) force field is extended to benzene, pyridine, pyrimidine, pyrazine, pyridazine, thiophene, furan, pyrrole, thiazole, oxazole, isoxazole, imidazole, and pyrazole. While the Lennard-Jones parameters for carbon, hydrogen (two types), nitrogen (two types), oxygen, and sulfur are transferable for all 13 compounds, the partial charges are specific for each compound. The benzene dimer energies for sandwich, T-shape, and parallel-displaced configurations obtained for the TraPPE-EH force field compare favorably with high-level electronic structure calculations. Gibbs ensemble Monte Carlo simulations were carried out to compute the single-component vapor-liquid equilibria for benzene, pyridine, three diazenes, and eight five-membered heterocycles. The agreement with experimental data is excellent with the liquid densities and vapor pressures reproduced within 1 and 5%, respectively. The critical temperatures and normal boiling points are predicted with mean deviations of 0.8 and 1.6%, respectively. PMID:17713943
Phase Operator and Phase State in Thermo Field Dynamics
NASA Astrophysics Data System (ADS)
Fan, Hong-Yi; Jiang, Nian-Quan
We extend the Susskind-Glogower phase operator and phase state in quantum optics to thermo field dynamics (TFD). Based on the thermo entangled state representation, we introduce thermo excitation and de-excitation operators with which the phase operator and phase state in TFD can be constructed. The phase state treated as a limiting case of a new SU(1, 1) coherent states is also exhibited.
Phase Equilibria Study of the ZnO-"FeO"-SiO2-Al2O3 System at Po2 10-8 atm
NASA Astrophysics Data System (ADS)
Liu, Hongquan; Cui, Zhixiang; Chen, Mao; Zhao, Baojun
2016-04-01
Phase equilibria studies on ZnO-"FeO"-SiO2-Al2O3 system have been carried out in the temperature range between 1523 K and 1573 K (1250 °C and 1300 °C) at Po2 10-8 atm. Experimental techniques applied in the present study include high temperature equilibration, quenching, and electron probe X-ray microanalysis (EPMA). The compositions of the phases present in the quenched samples were measured by EPMA and used to construct phase diagrams of the pseudo-ternary sections at fixed Al2O3 content. The experimental results show that, spinel, SiO2, and willemite are the major primary phase fields in the composition range investigated. With 2 wt pct Al2O3 content in the liquid phase, the liquidus temperature can be increased by 35 K in the spinel primary phase in comparison with Al2O3-free system. The partitioning of ZnO and Al2O3 between the spinel and liquid phases is also discussed in the paper.
NASA Astrophysics Data System (ADS)
Mick, Jason R.; Soroush Barhaghi, Mohammad; Jackman, Brock; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey J.
2015-09-01
Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from the normal boiling point to the critical point. Vapor-liquid coexistence curves for pure fluids are calculated using histogram reweighting Monte Carlo simulations in the grand canonical ensemble. For all noble gases, saturated liquid densities and vapor pressures are reproduced to within 1% and 4% of experiment, respectively. Radial distribution functions, extracted from NVT and NPT Monte Carlo simulations, are in similarly excellent agreement with experimental data. The transferability of the optimized force fields is assessed through calculations of binary mixture vapor-liquid equilibria. These mixtures include argon + krypton, krypton + xenon, methane + krypton, methane + xenon, krypton + ethane, and xenon + ethane. For all mixtures, excellent agreement with experiment is achieved without the introduction of any binary interaction parameters or multi-body interactions.
Mick, Jason R; Soroush Barhaghi, Mohammad; Jackman, Brock; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey J
2015-09-21
Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from the normal boiling point to the critical point. Vapor-liquid coexistence curves for pure fluids are calculated using histogram reweighting Monte Carlo simulations in the grand canonical ensemble. For all noble gases, saturated liquid densities and vapor pressures are reproduced to within 1% and 4% of experiment, respectively. Radial distribution functions, extracted from NVT and NPT Monte Carlo simulations, are in similarly excellent agreement with experimental data. The transferability of the optimized force fields is assessed through calculations of binary mixture vapor-liquid equilibria. These mixtures include argon + krypton, krypton + xenon, methane + krypton, methane + xenon, krypton + ethane, and xenon + ethane. For all mixtures, excellent agreement with experiment is achieved without the introduction of any binary interaction parameters or multi-body interactions. PMID:26395716
NASA Astrophysics Data System (ADS)
Gualda, G. A. R.; Pamukcu, A. S.; Wright, K. A.; Ghiorso, M. S.; Miller, C. F.
2014-12-01
Supereruption deposits demonstrate that giant magma bodies sporadically exist within the Earth's crust. We rely on study of such deposits to better understand the underlying magma bodies and their eruptions. We are studying several deposits: Bishop Tuff (BT, CA USA), Peach Spring Tuff (PST, SW USA), and Oruanui Tuff (OT, NZ). We combine quantitative textural characterization in 3D via x-ray tomography (XRT), focusing particularly on CSDs of major and accessory minerals; characterization of mineral zoning, particularly of Ti and CL in quartz, including inferences from diffusion chronometry; documentation of glass inclusion textures in 3D via XRT, with implications to crystallization timescales; and phase equilibria modeling (rhyolite-MELTS), including glass (inclusion and matrix) composition geobarometry, to constrain crystallization conditions. CSDs ubiquitously record a growth-dominated regime, characterized by limited nucleation, consistent with pre-eruptive crystallization under low supersaturation. Phenocryst interiors are largely unzoned, consistent with phase equilibria predictions of nearly invariant, effectively isothermal crystallization. Glass compositions record storage over a large spread of depths (~125-250 MPa) for early and late-erupted BT, while the OT represents multiple magma batches evacuated from different depths. Diffusion chronometry and melt inclusion faceting suggest pre-eruptive crystallization over centennial timescales. CSDs and mineral textures also record syn-eruptive crystallization, which results in huge numbers of small crystals, revealing extensive nucleation prior to eruption. Crystal rims develop on pre-existing phenocrysts, and they can be obvious if compositionally distinct from interiors (BT and PST). In PST, evidence for rim crystallization from hotter magma is very strong. BT contrasts with PST in many ways; evidence for heating is ambiguous, and pumice properties are difficult to reconcile with magma mixing, while the
Zhou, Z.; Navrotsky, A. )
1999-09-01
The enthalpy of formation of Y[sub 2]Ba[sub 4]Cu[sub 7]O[sub 14.864] at room temperature has been determined by using high-temperature reaction calorimetry. The standard enthalpy of formation of the 247 phase is [Delta]H[sup o][sub f]=[minus]5463[plus minus]18 hthinsp;kJ hthinsp;mol[sup [minus]1]. Phase relationships among the superconductors, namely, the 123, 124, and 247, are assessed. It is intrinsic that impurity phases, such as Y[sub 2]Cu[sub 2]O[sub 5], BaCuO[sub 2], CuO, etc., coexist with the superconductors at equilibrium. Equilibria among the superconductor phases in the Y[sub 2]O[sub 3][endash]BaO[endash]Cu[endash]O system have been determined. The results show that, at the 124 bulk composition, the 247 phase coexists with the excess CuO in a narrow area of p[sub O[sub 2
On the topological stability of magnetostatic equilibria
NASA Technical Reports Server (NTRS)
Tsinganos, K. C.; Rosner, R.; Distler, J.
1984-01-01
The topological stability of MHD equilibria is investigated by exploring the formal analogy, in the ideal MHD limit, between the topology of magnetic lines of force in coordinate space and the topology of integral surfaces of one- and two-dimensional Hamiltonian systems in phase space. It is demonstrated that in an astrophysical setting, symmetric magnetostatic equilibria satisfying the ideal MHD equations are exceptional. The principal result of the study is that previous infinitesimal perturbation theory calculations can be generalized to include finite-amplitude and symmetry-breaking effects. The effect of the ergodicity of perturbed symmetric equilibria on heat dispersal in magnetically dominated plasmas is discussed.
Phase equilibria and crystal structure of the complex oxides in the Ln-Ba-Co-O (Ln=Nd, Sm) systems
Gavrilova, L.Ya.; Aksenova, T.V.; Volkova, N.E.; Podzorova, A.S.; Cherepanov, V.A.
2011-08-15
The phase equilibria in the Ln-Ba-Co-O (Ln=Nd, Sm) systems were systematically studied at 1100 deg. C in air. The homogeneity ranges and crystal structure of the solid solutions: Ln{sub 2-x}Ba{sub x}O{sub 3-{delta}} (0
The heat capacity of a natural monticellite and phase equilibria in the system CaO-MgO-SiO2-CO2
Sharp, Z.D.; Essene, E.J.; Anovitz, Lawrence M.; Metz, G.W.; Westrum, E.F., Jr.; Hemingway, B.S.; Valley, J.W.
1986-01-01
The heat capacity of a natural monticellite (Ca1.00Mg.09Fe.91Mn.01Si0.99O3.99) measured between 9.6 and 343 K using intermittent-heating, adiabatic calorimetry yields Cp0(298) and S2980 of 123.64 ?? 0.18 and 109.44 ?? 0.16 J ?? mol-1 K-1 respectively. Extrapolation of this entropy value to end-member monticellite results in an S0298 = 108.1 ?? 0.2 J ?? mol-1 K-1. High-temperature heat-capacity data were measured between 340-1000 K with a differential scanning calorimeter. The high-temperature data were combined with the 290-350 K adiabatic values, extrapolated to 1700 K, and integrated to yield the following entropy equation for end-member monticellite (298-1700 K): ST0(J ?? mol-1 K-1) = S2980 + 164.79 In T + 15.337 ?? 10-3 T + 22.791 ?? 105 T-2 - 968.94. Phase equilibria in the CaO-MgO-SiO2 system were calculated from 973 to 1673 K and 0 to 12 kbar with these new data combined with existing data for akermanite (Ak), diopside (Di), forsterite (Fo), merwinite (Me) and wollastonite (Wo). The location of the calculated reactions involving the phases Mo and Fo is affected by their mutual solid solution. A best fit of the thermodynamically generated curves to all experiments is made when the S0298 of Me is 250.2 J ?? mol-1 K-1 less than the measured value of 253.2 J ?? mol-1 K-1. A best fit to the reversals for the solid-solid and decarbonation reactions in the CaO-MgO-SiO2-CO2 system was obtained with the ??G0298 (kJ ?? mole-1) for the phases Ak(-3667), Di(-3025), Fo(-2051), Me(-4317) and Mo(-2133). The two invariant points - Wo and -Fo for the solid-solid reactions are located at 1008 ?? 5 K and 6.3 ?? 0.1 kbar, and 1361 ?? 10 K and 10.2 ?? 0.2 kbar respectively. The location of the thermodynamically generated curves is in excellent agreement with most experimental data on decarbonation equilibria involving these phases. ?? 1986.
Gritti, Fabrice; Guiochon, Georges A
2006-03-01
The extension of the {Psi} function developed by Toth from equilibria taking place at gas-solid interfaces to those taking place at liquid-solid interfaces was investigated. The results were applied to conventional liquid-solid systems used in reversed-phase liquid chromatography (RPLC). The adsorbents in these systems are made of porous silica having a hydrophobic solid surface obtained by chemically bonding C{sub 18} alkyl chains to a porous silica gel then endcapping the surface with trimethylsilyl groups. The liquid is an aqueous solution of an organic solvent, most often methanol or acetonitrile. The probe compound used here is phenol. Adsorption data of phenol were measured using the dynamic frontal analysis (FA) method. The excess adsorption of the organic solvent was measured using the minor disturbance (MD) method. Activity coefficients in the bulk were estimated through the UNIFAC group contributions. The results show that the {Psi} function predicts 90% of the total free energy of immersion, {Delta}F, of the solid when the concentration of phenol is moderate (typically less than 10 g/L). At higher concentrations, the nonideal behavior of the bulk liquid phase becomes significant and it may contribute up to about 30% of {Delta}F. The high concentration of adsorbed molecules of phenol at the interface decreases the interfacial tension, {sigma}, by about 18 mN/m, independently of the structure of the adsorbed phase and of the nature of the organic solvent.
NASA Astrophysics Data System (ADS)
Wang, Chao-hong; Kuo, Chun-yi; Yang, Nian-cih
2015-11-01
The isothermal section of the ternary Sn-Pb-Co system at 250°C was experimentally determined through a series of the equilibrated Sn-Pb-Co alloys of various compositions. The equilibrium phases were identified on the basis of compositional analysis. For the Sn-Co intermetallic compounds (IMCs), CoSn3, CoSn2, CoSn and Co3Sn2, the Pb solubility was very limited. There exist five tie-triangle regions. The Co-Pb system involves one monotectic reaction, so the phase separation of liquid alloys near the Co-Pb side occurred prior to solidification. The immiscibility field was also determined. Additionally, interfacial reactions between Co and Sn-Pb alloys were conducted. The reaction phase for the Sn-48 at.%Pb and Sn-58 at.%Pb at 250°C was CoSn3 and CoSn2, respectively. Both of them were simultaneously formed in the Sn-53 at.%Pb/Co. The formed IMCs were closely associated to the phase equilibria relationship of the liquid-CoSn3-CoSn2 tie-triangle. Furthermore, with increasing temperatures, the phase formed in equilibrium with Sn-37 wt.%Pb was found to transit from CoSn3 to CoSn2 at 275°C. We propose a simple method of examining the phase transition temperature in the interfacial reactions to determine the boundaries of the liquid-CoSn3-CoSn2 tie-triangles at different temperatures.
NASA Technical Reports Server (NTRS)
Copland, Evan H.; Jacobson, Nathan S.; Ritzert, Frank J.
2001-01-01
A previous study by Ritzert et al. on the formation and prediction of topologically closed packed (TCP) phases in the nickel-base superalloy Rene' N6 is re-examined with computational thermodynamics. The experimental data on phase distribution in forty-four alloys with a composition within the patent limits of the nickel-base superalloy Rene' N6 provide a good basis for comparison to and validation of a commercial nickel superalloy database used with ThermoCalc. Volume fraction of the phases and partitioning of the elements are determined for the forty-four alloys in this dataset. The baseline heat treatment of 400 h at 1366 K was used. This composition set is particularly interesting since small composition differences lead to dramatic changes in phase composition. In general the calculated values follow the experimental trends. However, the calculations indicated no TCP phase formation when the experimental measurements gave a volume percent of TCP phase less than 2 percent. When TCP phases were predicted, the calculations under-predict the volume percent of TCP phases by a factor of 2 to 8. The calculated compositions of the gamma and gamma' phases show fair agreement with the measurements. However, the calculated compositions of the P Phase do not agree with those measured. This may be due to inaccuracies in the model parameters for P phase and/or issues with the microprobe analyses of these phases. In addition, phase fraction diagrams and sigma and P phase solvus temperatures are calculated for each of the alloys. These calculations indicate that P phase is the primary TCP phase formed for the alloys considered here at 1366 K. Finally, a series of isopleths are calculated for each of the seven alloying elements. These show the effect of each alloying element on creating TCP phases.
NASA Astrophysics Data System (ADS)
Bartoli, Omar; Acosta-Vigil, Antonio; Tajčmanová, Lucie; Cesare, Bernardo; Bodnar, Robert J.
2016-07-01
Anatexis in the crustal footwall of Ronda peridotites (Betic Cordillera, S Spain) is apparently related to the hot emplacement of this mantle slab over metasedimentary rocks. In this study, we combine the analysis of melt inclusions (MI) and phase equilibria calculations on quartzo-feldspathic mylonites (former migmatites) occurring at the contact with the mantle rocks, in the region of Sierra Alpujata (Ojén unit). The goal is to better characterize anatexis in these rocks and to provide new constraints on the geodynamic evolution of the crustal footwall. Such data are important for understanding the mechanisms of crustal emplacement of the mantle slice. The quartzo-feldspathic mylonites are characterized by the mineral assemblage Qtz + Pl + Kfs + Sil + Grt + Ilm + Bt ± Ap ± Gr. Clusters of MI are observed both at the core and toward the rim of peritectic garnet. In each cluster, MI range from totally glassy to nanogranitoids, consisting of Qtz + Kfs + Bt + Ms + Pl aggregates. The trapped melt is leucogranitic and peraluminous with variable Na2O/K2O values and low H2O contents (≈ 2-4 wt%). Phase equilibria modeling in the MnO-Na2O-CaO-K2O-FeO-MgO-Al2O3-SiO2-H2-TiO2-O2-C (MnNCaKFMASHTOC) system with graphite-saturated fluid constrains the P-T conditions of melting at ≈ 6 kbar, ≈ 820 °C. MI data support the fluid-absent character of melting. The investigated MI represent the primary anatectic melts produced during prograde anatexis of the host rocks via biotite dehydration melting. Field, compositional, and textural observations indicate that mylonitic migmatites represent strongly deformed former diatexites. The comparison between the new data and some recently published information on migmatites located further from the contact with the peridotites and toward the bottom of the crustal footwall, raises some important issues which question the previously proposed geodynamic models for this region. Among them, (i) the crustal footwall at Sierra Alpujata
NASA Astrophysics Data System (ADS)
Zuend, A.; Marcolli, C.; Peter, T.; Seinfeld, J. H.
2010-05-01
Semivolatile organic and inorganic aerosol species partition between the gas and aerosol particle phases to maintain thermodynamic equilibrium. Liquid-liquid phase separation into an organic-rich and an aqueous electrolyte phase can occur in the aerosol as a result of the salting-out effect. Such liquid-liquid equilibria (LLE) affect the gas/particle partitioning of the different semivolatile compounds and might significantly alter both particle mass and composition as compared to a one-phase particle. We present a new liquid-liquid equilibrium and gas/particle partitioning model, using as a basis the group-contribution model AIOMFAC (Zuend et al., 2008). This model allows the reliable computation of the liquid-liquid coexistence curve (binodal), corresponding tie-lines, the limit of stability/metastability (spinodal), and further thermodynamic properties of the phase diagram. Calculations for ternary and multicomponent alcohol/polyol-water-salt mixtures suggest that LLE are a prevalent feature of organic-inorganic aerosol systems. A six-component polyol-water-ammonium sulphate system is used to simulate effects of relative humidity (RH) and the presence of liquid-liquid phase separation on the gas/particle partitioning. RH, salt concentration, and hydrophilicity (water-solubility) are identified as key features in defining the region of a miscibility gap and govern the extent to which compound partitioning is affected by changes in RH. The model predicts that liquid-liquid phase separation can lead to either an increase or decrease in total particulate mass, depending on the overall composition of a system and the particle water content, which is related to the hydrophilicity of the different organic and inorganic compounds. Neglecting non-ideality and liquid-liquid phase separations by assuming an ideal mixture leads to an overestimation of the total particulate mass by up to 30% for the composition and RH range considered in the six-component system simulation
Nonadditive Mixed State Phases in Neutron Optics
Klepp, J.; Sponar, S.; Filipp, S.; Lettner, M.; Badurek, G.; Hasegawa, Y.
2009-03-10
In a neutron polarimetry experiment mixed neutron spin phases are determined. We consider evolutions leading to purely geometric, purely dynamical and combined phases. It is experimentally demonstrated that the sum of the geometric and dynamical phases--both obtained in separate measurements--is not equal to the associated total phase as obtained from a third measurement, unless the system is in a pure state. In this sense, mixed state phases are not additive.
Braided magnetic fields: equilibria, relaxation and heating
NASA Astrophysics Data System (ADS)
Pontin, D. I.; Candelaresi, S.; Russell, A. J. B.; Hornig, G.
2016-05-01
We examine the dynamics of magnetic flux tubes containing non-trivial field line braiding (or linkage), using mathematical and computational modelling, in the context of testable predictions for the laboratory and their significance for solar coronal heating. We investigate the existence of braided force-free equilibria, and demonstrate that for a field anchored at perfectly-conducting plates, these equilibria exist and contain current sheets whose thickness scales inversely with the braid complexity—as measured for example by the topological entropy. By contrast, for a periodic domain braided exact equilibria typically do not exist, while approximate equilibria contain thin current sheets. In the presence of resistivity, reconnection is triggered at the current sheets and a turbulent relaxation ensues. We finish by discussing the properties of the turbulent relaxation and the existence of constraints that may mean that the final state is not the linear force-free field predicted by Taylor’s hypothesis.
NASA Astrophysics Data System (ADS)
Zuend, A.; Marcolli, C.; Peter, T.; Seinfeld, J. H.
2010-08-01
Semivolatile organic and inorganic aerosol species partition between the gas and aerosol particle phases to maintain thermodynamic equilibrium. Liquid-liquid phase separation into an organic-rich and an aqueous electrolyte phase can occur in the aerosol as a result of the salting-out effect. Such liquid-liquid equilibria (LLE) affect the gas/particle partitioning of the different semivolatile compounds and might significantly alter both particle mass and composition as compared to a one-phase particle. We present a new liquid-liquid equilibrium and gas/particle partitioning model, using as a basis the group-contribution model AIOMFAC (Zuend et al., 2008). This model allows the reliable computation of the liquid-liquid coexistence curve (binodal), corresponding tie-lines, the limit of stability/metastability (spinodal), and further thermodynamic properties of multicomponent systems. Calculations for ternary and multicomponent alcohol/polyol-water-salt mixtures suggest that LLE are a prevalent feature of organic-inorganic aerosol systems. A six-component polyol-water-ammonium sulphate system is used to simulate effects of relative humidity (RH) and the presence of liquid-liquid phase separation on the gas/particle partitioning. RH, salt concentration, and hydrophilicity (water-solubility) are identified as key features in defining the region of a miscibility gap and govern the extent to which compound partitioning is affected by changes in RH. The model predicts that liquid-liquid phase separation can lead to either an increase or decrease in total particulate mass, depending on the overall composition of a system and the particle water content, which is related to the hydrophilicity of the different organic and inorganic compounds. Neglecting non-ideality and liquid-liquid phase separations by assuming an ideal mixture leads to an overestimation of the total particulate mass by up to 30% for the composition and RH range considered in the six-component system
Phase equilibria in the system H{sub 2}O-NaCl-KCl-MgCl{sub 2} relevant to salt cake processing
Bodnar, R.J.; Vityk, M.O.; Hryn, J.N.; Mavrogenes, J.
1997-02-01
One waste product in recycling of Al is salt cake, a mixture of Al, salts, and residue oxides. Several methods have been proposed to recycle salt cake, one involving high-temperature leaching of salts from the salt cake. The salt composition can be approximated as a mixture predominantly of NaCl and KCl salts, with lesser amounts of Mg chloride. In order to better assess the feasibility of recycling salt cake, an experimental study was conducted of phase equilibria in the system H{sub 2}O-NaCl-KCl-MgCl{sub 2} at pressure (P), temperature (T), and composition conditions appropriate for high- temperature salt cake recycling. These experiments were designed to evaluate the effect of small amounts (2-10 wt%) of MgCl{sub 2} on solubilities of halite (NaCl) and sylvite (KCl) in saturated solutions (30-50 wt% NaCl+KCl; NaCl:KCl = 1:1 and 3:1) at elevated P and T.
NASA Astrophysics Data System (ADS)
Dolejs, David
The progressive enrichment in volatiles and light incompatible elements observed during upper-crustal differentiation of granitic and rhyolitic magmas leads to significant changes in melt physical-chemical properties and has important implications for ore deposition and volcanic devolatization. Thermodynamic calculations and experimental studies of melting equilibria in the Na 2O-K2O-Al2O3-SiO2-F 2O-1-H2O system are used to evaluate mineral stabilities, fluid compositions, the extent of fluoride-silicate liquid-liquid immiscibility, fluorine and water solubility limits and differentiation paths of natural fluorine-bearing silicic magmas. The interaction of fluorine with rock-forming aluminosilicates corresponds to progressive fluorination by the thermodynamic component F2O-1. Formation of fluorine-bearing minerals first occurs in peralkaline and silica-undersaturated systems that buffer fluorine concentrations at very low levels (villiaumite, fluorite). The highest concentrations of fluorine are achieved in peraluminous silica-oversaturated systems, saturated with fluorite or topaz. Thermodynamic models of fluorosilicate melts indicate clustering of silicate tetrahedra in the Na2O-SiO 2-F2O-1 system, whereas initial NaAl-F short-range order evolves into partial O-F disorder in the albite-cryolite system. Experiments performed at 520-1100°C and 0.1-100 MPa completely describe liquidus relations and differentiation paths of fluorine-bearing felsic magmas. Coordination differences and short-range order effects between [NaAl]-F, Na-F vs. Si-O lead to the fluoride-silicate liquid immiscibility, which extends from the silica-cryolite binary through the peralkaline albite-silica-cryolite ternary and closes in multicomponent, topaz-bearing systems owing to the destabilizing effect of increasing peraluminosity. Liquidus relations indicate that fluoride-silicate liquid-liquid immiscibility is inaccessible to quartz-feldspar-saturated granitic melts. Differentiation paths of
Phase equilibria in the Fe-rich corner of the Nd-Fe-Ti ternary alloy system at 1100 C
NASA Astrophysics Data System (ADS)
Margarian, A.; Dunlop, J. B.; Day, R. K.; Kalceff, W.
1994-11-01
High-temperature phase relations in the Fe-rich corner of the Nd-Fe-Ti ternary alloy system have been investigated and an equilibrium phase diagram has been constructed at 1100 C. Arc-melted and annealed alloys of systematically varying compositions were characterized utilizing scanning electron microscopy, and energy dispersive x-ray microanalysis system (EDS), x-ray diffraction, and optical metallography. Three major phases have been idenfified, the well known Nd(Fe,Ti)12 '1:12' (ThMn12-type structure) and Nd2(Fe,Ti)17 '2:17' (Th2Zn17-type structure compounds, and a phase with approximate composition Nd2(Fe,Ti)19 '2:19.' The crystal structure of the latter phase has very recently been solved, and the 'ideal' composition shown to be Nd3(Fe,Ti)29 '3:29.' Quantitative EDS data has been used to identify the compositional limits for the three major phases. Annealing the '1:12' and '3:29' ternary phases at 900 C results in a slow decomposition into Nd2(Fe,Ti)17, Fe2Ti, and alpha-Fe(Ti).
Matveenko, V.N.; Drovetskii, B.Yu.; Kirasanov, E.A.
1994-05-01
The phase diagram of the system consisting of water, Tween 20, Span 80, and oleic acid has been obtained; the coexisting phases have been identified; and the character of the equilibrium of microemulsion, liquid crystal, and molecular solution has been described. In the water-Tween 20-oleic acid system, the ratio of the water volume to the surfactant volume is identical in all of the coexisting phases; this proves the existence of a corresponding field variable in a system with a nonionic surfactant.
Domańska, Urszula; Zawadzki, Maciej; Tshibangu, M Marc; Ramjugernath, Deresh; Letcher, Trevor M
2011-04-14
Isoquinolinium ionic liquid (IL) has been synthesized from N-hexylisoquinolinium bromide as a substrate. Specific basic characterization of the synthesized compound is included, which includes NMR spectra, elementary analysis, and water content. The basic thermal properties of the pure IL, that is, melting and solid-solid transition temperatures, as well as the enthalpy of fusion, or solid-solid transition have been measured using a differential scanning microcalorimetry technique. The density and viscosity as a function of temperature have been measured for the pure IL at temperatures higher than the melting temperature and were extrapolated to T = 298.15 K. The temperature-composition phase diagrams of 8 binary mixtures composed of the IL N-hexylisoquinolinium bis{(trifluoromethyl)sulfonyl}imide, ([HiQuin][NTf(2)]) and an aromatic hydrocarbon (benzene, or toluene, or ethylbenzene, n-propylbenzene) or an alcohol (1-butanol, or 1-hexanol, or 1-octanol, or 1-decanol) have been determined from ambient temperature to the boiling-point temperature of the solvent at ambient pressure. A dynamic method was used over a broad range of mole fractions and temperatures from 270 to 330 K. For the binary systems, the eutectic diagrams were observed with immiscibility in the liquid phase with an upper critical solution temperature (UCST). In the case of the mixture {IL + benzene, or alkylbenzene} the eutectic systems with mutual immiscibility in the liquid phase with very high UCSTs were observed. These points were not detectable with our method and were observed at low IL mole fraction. For mixtures with alcohols, it was observed that with an increasing chain length of an alcohol, the solubility decreases and the UCST increases. The coexistence curves corresponding to liquid-liquid phase equilibrium boundaries and the solid-liquid phase equilibrium has been correlated using the well-known nonrandom two-liquid (NRTL) model. PMID:21417475
NASA Astrophysics Data System (ADS)
Degtev, M. I.; Popova, O. N.; Yuminova, A. A.
2014-08-01
The ability of antipyrine and its derivatives (diantipyryl alkanes) to form separating systems in the presence of salicylic (sulfosalicylic) acid and hydrochloric acid and water is studied. The optimum volume of the organic phase, the composition of complexes, and the mechanism for the distribution of metal ions are determined, depending on the concentrations of the main components and the salting-out agent. The complex distribution and extraction constants are calculated.
Phase equilibria and elements partitioning in zirconolite-rich region of Ca-Zr-Ti-Al-Gd-Si-O system
Knyazev, O.A.; Stefanovsky, S.V.; Ioudintsev, S.V.; Nikonov, B.S.; Omelianenko, B.I.; Mokhov, A.V.; Yakushev, A.I.
1997-12-31
Zirconolite-rich ceramics were produced by the cold crucible melting technique in an air atmosphere, at 1550 {+-} 50 C and 1 atm. Four samples with overall composition (in wt.%): 4.9-14.3 CaO; 19.0-41.3 ZrO{sub 2}; 24.1-42.6 TiO{sub 2}; 1.3-11.3 Al{sub 2}O{sub 3}; 6.8-30.0 Gd{sub 2}O{sub 3}; and 1.1-8.5 SiO{sub 2} have been studied. Total phases in the ceramics consist of major zirconolite and minor rutile, perovskite, zirconia, aluminium titanate, and glass. The Gd{sub 2}O{sub 3} content in zirconolite reaches up to 31.4 wt.% corresponding to the formula: (Ca{sub 0.4},Gd{sub 0.7})Zr{sub 1.0}(Ti{sub 1.4},Al{sub 0.5})O{sub 7.0}. The data on the phase composition agree well with coupled Gd incorporation into the mineral structure: Ca(II) + Ti(IV) = Gd(III) + Al(III), and 2Gd(III) = Ca(II) + Zr(IV). The highest Gd contents observed in the other phases are 25.4% for zirconia, 12.6% in glass, 8.8% in perovskite, and 1.4% for rutile. The rest of the elements` distribution in the samples are analyzed.
Entanglement of phase-random states
NASA Astrophysics Data System (ADS)
Nakata, Yoshifumi; Turner, Peter; Murao, Mio
2014-12-01
In order to study generic properties of time-evolving states by time-independent Hamiltonian dynamics, we introduce phase-random states, an ensemble of pure states with fixed amplitudes and uniformly distributed phases in a fixed basis. We compute the average amount of entanglement of phase-random states analytically, and show that the average can be extremely large when the amplitudes are equal and the basis is separable. We also study implications on Hamiltonian dynamics, in particular the realization of the canonical state in a subsystem.
NASA Astrophysics Data System (ADS)
Botcharnikov, Roman E.; Holtz, Francois; Almeev, Renat R.; Sato, Hiroaki; Behrens, Harald
2008-07-01
The compositions of homogenized melt inclusions trapped in plagioclase (Pl) microphenocrysts (40-200 μm length) from mafic enclaves within dacitic rocks erupted at Unzen volcano in 1991-95 were investigated. The SiO 2 contents of the melt inclusions vary from 58 to 70 wt.% and Pl anorthite content is An 50-70. The stability fields (in terms of temperature and water activity) of natural Pl and coexisting melts from the melt inclusions were estimated from data of phase equilibria experiments performed with a synthetic andesite composition at T = 900-1140 °C, P = 200 MPa, log fO 2 = NNO-2-NNO, and water activity of about 0-1. This composition is representative of the average composition of mafic enclaves from the 1991-95 eruption and nearly identical to the composition of andesitic lavas from 1663 Unzen eruption. The temperatures and H 2O melt concentrations, calculated using the compositions of coexisting Pl and melt inclusions, provide an estimation of the conditions of andesitic magma evolution within the mafic enclaves prior to eruption. The formation of melt inclusions in plagioclase microphenocrysts occurred at a maximum temperature of ~ 1010 ± 35 °C for a melt containing 2 wt.% H 2O and a minimum temperature of ˜ 945 °C ± 30 °C for a melt with ˜ 4 wt.% dissolved H 2O. The compositional range of the melt inclusions indicates that the composition of the mafic enclave was not significantly contaminated by the host magma when inclusions were formed. The difference between concentrations of dissolved S (up to 0.06 wt.%) and Cl (up to 0.05 wt.%) in melt inclusions in Pl of mafic enclaves and concentrations of S (< 0.005 wt.%) and Cl (0.05-0.11 wt.%) in melt inclusions in phenocrysts of the dacitic magma clearly implies that two distinct sources for S and Cl in the 1991-95 eruption of Unzen volcano need to be considered. Sulfur degassing was generated by a release of fluids from the high-temperature andesitic magma whereas Cl was degassed from the low
NASA Astrophysics Data System (ADS)
Mohassab Ahmed, Mohassab Yousef
In an effort to develop a novel flash ironmaking process, to be called the Sohn process in this dissertation, with the potential of steelmaking in a single continuous process, the phase equilibria involved and the chemistry of selected slag systems were investigated. The Sohn process is an ecofriendly flash ironmaking process for producing iron from iron oxide concentrates in a flash reactor using fuels and reductants that help reduce energy consumption and minimize greenhouse gas emissions. Amongst the proposed reductants and fuels are H2, natural gas, and coal gas. The molten bath (iron-slag bath) is expected to equilibrate with gas atmospheres of mainly H2/H 2O, CO/CO2/H2/H2O, and CO/CO2 corresponding to H2, natural gas/coal gas (NG/CG), and coke/coal (blast furnace, BF), respectively. The latter was investigated to allow comparison with the blast-furnace conditions. The slag composition was selected to resemble that of the blast furnace, which consisted of the CaO-MgO-SiO2-Al 2O2-FeO-MnO-P2O5 system with CaO/SiO 2 in the range 0.8 to 1.4. The temperature range was 1550 to 1650°C encompassing a wide range of expected ironmaking temperatures for the Sohn process. The oxygen partial pressure was maintained in the reducing range 10-10 to 10-9 atm in the three gas atmospheres. It was found that H2O dramatically affects the chemistry of the slag and strongly affects the phase equilibria in the slag as well as the equilibrium distribution of elements between slag and molten metal. It was found that the slags under H2O-containing (H2 and NG/CG) atmospheres had a moderately higher degree of polymerization as compared to that under the blast furnace conditions. H2O in the gas atmosphere also increased the activity coefficient of FeO in the slag and accordingly lowered the FeO content. The FeO content in the slag of H 2 (FeO wt% = 10) and NG/CG (11) was significantly less than under the BF (16) conditions. On the other hand, the average MgO solubility (22 wt%) under the
NASA Astrophysics Data System (ADS)
Koga, K.; Widom, B.
2016-06-01
We treat two different density-functional models of the structures and tensions of the interfaces between phases on approach to the tricritical point of three-phase equilibrium. The major objective is to account for some of the results of earlier experimental measurements of these tensions. The thermodynamic background is first reviewed, including representations of the properties near the critical endpoints and tricritical point and of the wetting transitions that may occur on approach to those critical points. The first of the models treated is analytically soluble. Its properties are illuminating but at the price of some artificiality paid for its analytical solubility. The second model, called model T, is in a class of those treated in the past and analyzed numerically. Some of its properties are obtained with sufficient precision to allow one to conclude with near certainty what the analytically exact results would be. This model, too, illuminates the experimental measurements. It is noted where its properties are in accord with those of the analytically soluble model and where the two differ.
Koga, K; Widom, B
2016-06-22
We treat two different density-functional models of the structures and tensions of the interfaces between phases on approach to the tricritical point of three-phase equilibrium. The major objective is to account for some of the results of earlier experimental measurements of these tensions. The thermodynamic background is first reviewed, including representations of the properties near the critical endpoints and tricritical point and of the wetting transitions that may occur on approach to those critical points. The first of the models treated is analytically soluble. Its properties are illuminating but at the price of some artificiality paid for its analytical solubility. The second model, called model T, is in a class of those treated in the past and analyzed numerically. Some of its properties are obtained with sufficient precision to allow one to conclude with near certainty what the analytically exact results would be. This model, too, illuminates the experimental measurements. It is noted where its properties are in accord with those of the analytically soluble model and where the two differ. PMID:27116351
Prausnitz, J.M.
1980-05-01
This research is concerned with the fundamental physical chemistry and thermodynamics of condensation of tars (dew points) from the vapor phase at advanced temperatures and pressures. Fundamental quantitative understanding of dew points is important for rational design of heat exchangers to recover sensible heat from hot, tar-containing gases that are produced in coal gasification. This report includes essentially six contributions toward establishing the desired understanding: (1) Characterization of Coal Tars for Dew-Point Calculations; (2) Fugacity Coefficients for Dew-Point Calculations in Coal-Gasification Process Design; (3) Vapor Pressures of High-Molecular-Weight Hydrocarbons; (4) Estimation of Vapor Pressures of High-Boiling Fractions in Liquefied Fossil Fuels Containing Heteroatoms Nitrogen or Sulfur; and (5) Vapor Pressures of Heavy Liquid Hydrocarbons by a Group-Contribution Method.
Lion, L.W.; Ong, S.K.; Linder, S.R.; Swager, J.L.; Schwager, S.J.
1990-04-01
Most groundwater pollutants are volatile organic compounds; however, there is relatively little understanding of the sorption reactions that control the transport and fate of organic vapors in the vadose zone. This investigation identified the physical/chemical properties of the soil matrix and organic vapors which control vapor-solid phase distribution. The dominant property which regulates vapor sorption in the unsaturated zone is the moisture content of the soil. Under very dry conditions, soil mineral/vapor interactions are regulated by specific surface area, indicating the dominance of a relatively non-specific physical adsorption process. However, at moisture contents exceeding an average surface coverage of four to eight layers of water, vapor uptake is controlled by partitioning reactions into soil moisture and soil organic matter.
Phase Equilibria, Crystal Structure and Hydriding/Dehydriding Mechanism of Nd4Mg80Ni8 Compound
NASA Astrophysics Data System (ADS)
Luo, Qun; Gu, Qin-Fen; Zhang, Jie-Yu; Chen, Shuang-Lin; Chou, Kuo-Chih; Li, Qian
2015-10-01
In order to find out the optimal composition of novel Nd-Mg-Ni alloys for hydrogen storage, the isothermal section of Nd-Mg-Ni system at 400 °C is established by examining the equilibrated alloys. A new ternary compound Nd4Mg80Ni8 is discovered in the Mg-rich corner. It has the crystal structure of space group I41/amd with lattice parameters of a = b = 11.2743(1) Å and c = 15.9170(2) Å, characterized by the synchrotron powder X-ray diffraction (SR-PXRD). High-resolution transmission electron microscopy (HR-TEM) is used to investigate the microstructure of Nd4Mg80Ni8 and its hydrogen-induced microstructure evolution. The hydrogenation leads to Nd4Mg80Ni8 decomposing into NdH2.61-MgH2-Mg2NiH0.3 nanocomposites, where the high density phase boundaries provide a great deal of hydrogen atoms diffusion channels and nucleation sites of hydrides, which greatly enhances the hydriding/dehydriding (H/D) properties. The Nd4Mg80Ni8 exhibits a good cycle ability. The kinetic mechanisms of H/D reactions are studied by Real Physical Picture (RPP) model. The rate controlling steps are diffusion for hydriding reaction in the temperature range of 100 ~ 350 °C and surface penetration for dehydriding reaction at 291 ~ 347 °C. In-situ SR-PXRD results reveal the phase transformations of Mg to MgH2 and Mg2Ni to Mg2NiH4 as functions of hydrogen pressure and hydriding time.
Phase Equilibria, Crystal Structure and Hydriding/Dehydriding Mechanism of Nd4Mg80Ni8 Compound
Luo, Qun; Gu, Qin-Fen; Zhang, Jie-Yu; Chen, Shuang-Lin; Chou, Kuo-Chih; Li, Qian
2015-01-01
In order to find out the optimal composition of novel Nd-Mg-Ni alloys for hydrogen storage, the isothermal section of Nd-Mg-Ni system at 400 °C is established by examining the equilibrated alloys. A new ternary compound Nd4Mg80Ni8 is discovered in the Mg-rich corner. It has the crystal structure of space group I41/amd with lattice parameters of a = b = 11.2743(1) Å and c = 15.9170(2) Å, characterized by the synchrotron powder X-ray diffraction (SR-PXRD). High-resolution transmission electron microscopy (HR-TEM) is used to investigate the microstructure of Nd4Mg80Ni8 and its hydrogen-induced microstructure evolution. The hydrogenation leads to Nd4Mg80Ni8 decomposing into NdH2.61-MgH2-Mg2NiH0.3 nanocomposites, where the high density phase boundaries provide a great deal of hydrogen atoms diffusion channels and nucleation sites of hydrides, which greatly enhances the hydriding/dehydriding (H/D) properties. The Nd4Mg80Ni8 exhibits a good cycle ability. The kinetic mechanisms of H/D reactions are studied by Real Physical Picture (RPP) model. The rate controlling steps are diffusion for hydriding reaction in the temperature range of 100 ~ 350 °C and surface penetration for dehydriding reaction at 291 ~ 347 °C. In-situ SR-PXRD results reveal the phase transformations of Mg to MgH2 and Mg2Ni to Mg2NiH4 as functions of hydrogen pressure and hydriding time. PMID:26471964
Romaka, V.V.; Rogl, P.; Romaka, L.; Stadnyk, Yu.; Melnychenko, N.; Grytsiv, A.; Falmbigl, M.; Skryabina, N.
2013-01-15
The phase equilibria of the Ti-Ni-Sn and Ti-Ni-Sb ternary systems have been studied in the whole concentration range by means of X-ray and EPM analyses at 1073 K and 873 K, respectively. Four ternary intermetallic compounds TiNiSn (MgAgAs-type), TiNi{sub 2-x}Sn (MnCu{sub 2}Al-type), Ti{sub 2}Ni{sub 2}Sn (U{sub 2}Pt{sub 2}Sn-type), and Ti{sub 5}NiSn{sub 3} (Hf{sub 5}CuSn{sub 3}-type) are formed in Ti-Ni-Sn system at 1073 K. The TiNi{sub 2}Sn stannide is characterized by homogeneity in the range of 50-47 at% of Ni. The Ti-Ni-Sb ternary system at 873 K is characterized by formation of three ternary intermetallic compounds, Ti{sub 0.8}NiSb (MgAgAs-type), Ti{sub 5}Ni{sub 0.45}Sb{sub 2.55} (W{sub 5}Si{sub 3}-type), and Ti{sub 5}NiSb{sub 3} (Hf{sub 5}CuSn{sub 3}-type). The solubility of Ni in Ti{sub 0.8}NiSb decreases number of vacancies in Ti site up to Ti{sub 0.91}Ni{sub 1.1}Sb composition. - Graphical abstract: Isothermal section of the Ti-Ni-Sn phase diagram and DOS distribution in hypothetical TiNi{sub 1+x}Sn solid solution. Highlights: Black-Right-Pointing-Pointer Ti-Ni-Sn phase diagram was constructed at 1073 K. Black-Right-Pointing-Pointer Four ternary compounds are formed: TiNiSn, TiNi{sub 2-x}Sn, Ti{sub 2}Ni{sub 2}Sn, and Ti{sub 5}NiSn{sub 3}. Black-Right-Pointing-Pointer Three ternary compounds exist in Ti-Ni-Sb system at 873 K. Black-Right-Pointing-Pointer The TiNi{sub 2}Sb compound is absent.
Phase equilibria investigations and thermodynamic modeling of the system Bi2O3-Al2O3
NASA Astrophysics Data System (ADS)
Oudich, F.; David, N.; Mathieu, S.; Vilasi, M.
2015-02-01
The system Bi2O3-Al2O3 has been experimentally investigated above 600 °C by DTA, XRD and EPMA under air and low oxygen pressure. Only two compounds were found to exist in equilibrium, which are Bi2Al4O9(1Bi2O3:2Al2O3) and Bi25AlO39(25:1). The latter exhibits a sillenite structure and does not contain pentavalent bismuth. A peritectoid decomposition of (25:1) and a peritectic melting of (1:2) occur at 775 °C and 1075 °C respectively, while an eutectic transformation was observed at 815 °C for 97 mol% Bi2O3. On the basis of the results obtained within the present work as well as experimental data provided from literature, a thermodynamic modeling where the liquid phase is described by the two-sublattice ionic liquid model was performed according to the Calphad approach. The resulting thermodynamic optimization yielded good agreement with experimental results in the investigated region.
Relative Equilibria of Identical Point Vortices
NASA Astrophysics Data System (ADS)
Aref, Hassan
2006-11-01
The problem of finding relative equilibria of identical point vortices is classical and was considered by Kelvin and J. J. Thomson almost immediately after the model had been introduced by Helmholtz in 1858. At the time relative equilibria of vortices were proposed as models of atoms. Apart from the intrinsic interest of the problem, and its mathematical challenge, such equilibria have been used as models for stationary states of distributed vortices, and have been observed in rotating superfluids, most recently in spectacular images of BECs. Simple equilibria such as regular polygons (both open and centered) were found and analyzed in the 19th century. Double rings and more recently triple rings have been found analytically. However, the numerically known relative equilibria continue to greatly outnumber those that are analytically known. A major numerical exploration was undertaken by Campell & Ziff in 1978 resulting in what is known as the Los Alamos Catalog. We will explore the results in this catalog and what we have learned since then, and present details on the quest for an analytical understanding of these intriguing states.
NASA Astrophysics Data System (ADS)
Siopis, Christos; Kandrup, Henry E.
2000-11-01
This paper focuses on the statistical properties of chaotic orbit ensembles evolved in triaxial generalizations of the Dehnen potential which have been proposed recently to model realistic ellipticals that have a strong density cusp and manifest significant deviations from axisymmetry. Allowance is made for a possible supermassive black hole, as well as low-amplitude friction, noise, and periodic driving which can mimic irregularities associated with discreteness effects and/or an external environment. The chaos exhibited by these potentials is quantified by determining (1) how the relative number of chaotic orbits depends on the steepness of the cusp, as probed by γ, the power-law exponent with which density diverges, and MBH, the black hole mass, (2) how the size of the largest Lyapunov exponent varies with γ and MBH, and (3) the extent to which Arnold webs significantly impede phase-space transport, both with and without perturbations. The most important conclusions dynamically are (1) that, in the absence of irregularities, chaotic orbits tend to be extremely `sticky', so that different pieces of the same chaotic orbit can behave very differently for times ~10000tD or more, but (2) that even very low-amplitude perturbations can prove efficient in erasing many - albeit not all - of these differences. The implications of these facts are discussed both for the structure and evolution of real galaxies and for the possibility of constructing approximate near-equilibrium models using Schwarzschild's method. For example, when trying to use Schwarzschild's method to construct model galaxies containing significant numbers of chaotic orbits, it seems advantageous to build libraries with chaotic orbits evolved in the presence of low-amplitude friction and noise, since such noisy orbits are more likely to represent reasonable approximations to time-independent building blocks. Much of the observed qualitative behaviour can be reproduced with a toy potential given as the
ERIC Educational Resources Information Center
Tellinghuisen, Joel
2010-01-01
Liquid-vapor, solid-vapor, and solid-liquid-vapor equilibria are studied for the pure substance water, using modern equipment that includes specially fabricated glass cells. Samples are evaporatively frozen initially, during which they typically supercool to -5 to -10 [degrees]C before spontaneously freezing. Vacuum pumping lowers the temperature…
Chou, I.-Ming; Seal, R.R., 2nd.
2003-01-01
Epsomite (MgSO(4).7H(2)O) and hexahydrite (MgSO(4).6H(2)O) are common minerals found in marine evaporite deposits, in saline lakes as precipitates, in weathering zones of coal and metallic deposits, in some soils and their efflorescences, and possibly on the surface of Europa as evaporite deposits. Thermodynamic properties of these two minerals reported in the literature are in poor agreement. In this study, epsomite-hexahydrite equilibria were determined along four humidity-buffer curves at 0.1 MPa and between 25 and 45 degrees C. Results obtained for the reaction epsomite = hexahydrite + H(2)O, as demonstrated by very tight reversals along each humidity buffer, can be represented by ln K(+/- 0.012) = 20.001 - 7182.07/T, where K is the equilibrium constant, and T is temperature in Kelvin. The derived standard Gibbs free energy of reaction is 10.13 +/- 0.07 kJ/mol, which is essentially the same value as that calculated from vapor pressure measurements reported in the literature. However, this value is at least 0.8 kJ/mol lower than those calculated from the data derived mostly from calorimetric measurements.
NASA Astrophysics Data System (ADS)
Santoso, Imam; Taskinen, Pekka
2016-06-01
Knowledge of phase equilibria in the TeO2-Na2O-SiO2 system at elevated temperatures is important for ceramic and glass industries and for improving the operation of the smelting process of tellurium-containing materials. A review of previous investigations has indicated, however, that there are omissions in the available datasets on the liquidus temperatures of the molten TeO2-Na2O-SiO2 mixtures. The employed experimental method included equilibration of mixtures made from high purity oxides, rapid quenching of the equilibrated samples in water and followed by compositional analysis of the phases using an electron probe X-ray microanalyzer. The liquidus and phase equilibria in the TeO2-SiO2, TeO2-Na2O, and SiO2-TeO2-Na2O systems have been studied for a wide range of compositions between 723 K (500 °C) and 1473 K (1200 °C) at TeO2, SiO2, and Na2SiO3 saturations. New data have been generated in the SiO2-TeO2-Na2O system at SiO2 saturation. The liquidus compositions in the TeO2-Na2O system at TeO2 saturation have been compared with the previous data and an assessed phase diagram.
NASA Astrophysics Data System (ADS)
Santoso, Imam; Taskinen, Pekka
2016-08-01
Knowledge of phase equilibria in the TeO2-Na2O-SiO2 system at elevated temperatures is important for ceramic and glass industries and for improving the operation of the smelting process of tellurium-containing materials. A review of previous investigations has indicated, however, that there are omissions in the available datasets on the liquidus temperatures of the molten TeO2-Na2O-SiO2 mixtures. The employed experimental method included equilibration of mixtures made from high purity oxides, rapid quenching of the equilibrated samples in water and followed by compositional analysis of the phases using an electron probe X-ray microanalyzer. The liquidus and phase equilibria in the TeO2-SiO2, TeO2-Na2O, and SiO2-TeO2-Na2O systems have been studied for a wide range of compositions between 723 K (500 °C) and 1473 K (1200 °C) at TeO2, SiO2, and Na2SiO3 saturations. New data have been generated in the SiO2-TeO2-Na2O system at SiO2 saturation. The liquidus compositions in the TeO2-Na2O system at TeO2 saturation have been compared with the previous data and an assessed phase diagram.
Kim, Namil; Li, Quan; Kyu, Thein
2011-03-01
Photoisomerization-induced phase transition of neat liquid-crystalline azobenzene chromophore (LCAC) and its effect on phase diagrams of its mixtures with reactive mesogenic diacrylate monomer (RM257) have been investigated experimentally and theoretically. Upon irradiation with ultraviolet light, the nematic phase of LCAC transformed to isotropic, while the crystal phase showed corrugated textures on the surface (i.e., ripples). The phase-transition temperatures and corresponding morphologies of the blends have been investigated by means of differential scanning calorimetry and optical microscopy. A theoretical phase diagram of a binary nematic and crystalline system was constructed by self-consistently solving the combined free energies of Flory-Huggins, Maier-Saupe, and phase-field theory. The calculation revealed various coexistence regions such as nematic + liquid (N₁ + L₂), crystal + liquid (Cr₁ + L₂), crystal + nematic (Cr₁ + N₂), and crystal + crystal (Cr₁ + Cr₂) over a broad range of compositions including the single-phase nematic (N₁, N₂) of the corresponding constituents. The calculated liquidus lines were in good accord with the depressed mesophase-isotropic transition points. The present paper demonstrates the effect of trans-cis photoisomerization on the mesophase transitions of neat LCAC and the phase diagram of LCAC-RM257 as well as on the ripple formation (i.e., periodic undulation) on the azobenzene crystals. PMID:21517513
Phase Equilibria of the Cu-Ti-Er System at 773 K (500 °C) and Stability of the CuTi3 Phase
NASA Astrophysics Data System (ADS)
Zhan, Yongzhong; Peng, Dan; She, Jia
2012-11-01
The phase relationships of the Cu-Ti-Er ternary phase diagram at 773 K (500 °C) were investigated mainly by means of X-ray powder diffraction (XRD), scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDS), and differential thermal analysis (DTA). It is confirmed in this work that the binary compounds Cu9Er2 and Cu7Er2 exist in the Cu-Er binary system at 773 K (500 °C). The stability of the CuTi3 phase is confirmed in the Cu-Ti system. After heat treatment at 1023 K (750 °C) for 90 hours, the phase CuTi3 is observed in the microstructure of the alloy 25Cu75Ti. The temperature of the eutectoid transformation, namely, β-Ti ↔ α-Ti + CuTi3, is determined to be 1078 K (805 °C) in this work. The 773 K (500 °C) isothermal section consists of 14 single-phase regions, 25 two-phase regions, and 12 three-phase regions. None of the phases in this system reveals a remarkable homogeneity range at 773 K (500 °C).
Alfurayj, Ibrahim A; Young, Victor G; Jensen, Michael P
2016-02-15
Consecutive thermochromic lattice distortional and spin crossover equilibria in solid-state Ni(detu)4Cl2 (detu = N,N'-diethylthiourea) are investigated by variable-temperature X-ray crystallography (173-333 K), DFT calculations, and differential scanning calorimetry. Thermochromism and anomalous magnetism were reported previously (S. L. Holt, Jr., et al. J. Am. Chem. Soc. 1964, 86, 519-520); the latter was attributed to equilibration of a singlet ground state and a thermally accessible triplet state, but structural data were not obtained. A crystal structure at 173(2) K revealed [Ni(detu)4](2+) centers with distorted planar ligation of nickel(II) to the four sulfur atoms, with an average Ni-S bond length of 2.226(3) Å. The nickel ion was displaced out-of-plane by 0.334 Å toward a proximal apical chloride at a nonbonding distance of 3.134(1) Å. Asymmetry in the trans S-Ni-S angles was coupled to a monoclinic ↔ tetragonal lattice distortion (T(1/2) = 254 ± 11 K), resulting in thermochromism. Spin crossover occurs by tetragonal modulation of nickel(II) with approach of the proximal chloride at higher temperatures (T(1/2) = 383 ± 18 K), which is consistent with a contraction of -0.096(4) Å in the Ni···Cl separation observed at 293 K. A high-spin (S = 1) square-pyramidal [Ni(dmtu)4Cl](+) model (dmtu = N,N'-dimethylthiourea) was optimized by DFT calculations, which estimated limiting equatorial Ni-S bond lengths of 2.45 Å and an apical Ni-Cl bond of 2.43 Å. Electronic spectra of the spin isomers were calculated by TD-DFT methods. Assignment of the FTIR spectrum was assisted by frequency calculations and isotope substitution. PMID:26836378
On phase/current components of entropy/information descriptors of molecular states
NASA Astrophysics Data System (ADS)
Nalewajski, Roman F.
2014-10-01
Quantum-generalised descriptors of the information content of electronic states in molecules are proposed, in which non-classical (current) terms complement classical (probability) functionals of the ordinary information theory. The relation between densities of the familiar classical Fisher and Shannon information/entropy measures is applied to determine their non-classical complements. The quantum supplement of the classical Shannon entropy describes the average magnitude of the phase distribution, while the current term in the Fisher measure accounts for the gradient content of the state phase function. Illustrative applications of these quantum information concepts are presented and thermodynamical analogies are commented upon. The particle-density-constrained (vertical) and -unconstrained (horizontal) equilibria in molecules and their fragments are explored and the corresponding equilibrium 'thermodynamic' phases are determined. A separation of the density (modulus) and current (phase) factors of general many-electron states is effected using the Harriman-Zumbach-Maschke construction of antisymmetric states yielding the specified electron density. The phenomenological framework in spirit of the non-equilibrium thermodynamical description is proposed. It accounts for both the density and current degrees of freedom of molecular states. The associated entropy source in the information continuity equation is derived.
Propagating confined states in phase dynamics
NASA Technical Reports Server (NTRS)
Brand, Helmut R.; Deissler, Robert J.
1992-01-01
Theoretical treatment is given to the possibility of the existence of propagating confined states in the nonlinear phase equation by generalizing stationary confined states. The nonlinear phase equation is set forth for the case of propagating patterns with long wavelengths and low-frequency modulation. A large range of parameter values is shown to exist for propagating confined states which have spatially localized regions which travel on a background with unique wavelengths. The theoretical phenomena are shown to correspond to such physical systems as spirals in Taylor instabilities, traveling waves in convective systems, and slot-convection phenomena for binary fluid mixtures.
NASA Astrophysics Data System (ADS)
Blas, Felipe J.; Sanz, Eduardo; Vega, Carlos; Galindo, Amparo
2003-11-01
An extension of Wertheim's first-order thermodynamic perturbation theory is proposed to describe the global phase behavior of linear rigid tangent hard sphere chains. The extension is based on a scaling proposed recently by Vega and McBride [Phys. Rev. E 65, 052501 (2002)] for the equation of state of linear chains in the solid phase. We have used the Einstein-crystal methodology, the Rahman-Parrinello technique, and the thermodynamic integration method for calculating the free energy and equation of state of linear rigid hard sphere chains with different chain lengths, including the solid-fluid phase equilibria. Agreement between the simulation data and theoretical predictions is excellent in all cases. Once it is confirmed that the proposed theory can be used to describe correctly the equation of state, free energy, and solid-fluid phase transitions of linear rigid molecules, a simple mean-field approximation at the level of van der Waals is included to account for segment-segment attractive interactions. The approach is used to determine the global phase behavior of fully flexible and linear rigid chains of varying chain lengths. The main effect of increasing the chain length in the case of linear rigid chains is to decrease the fluid densities at freezing, so that the triple-point temperatures increase. As a consequence, the range of temperatures where vapor-liquid equilibria exist decreases considerably with chain length. This behavior is a direct result of the stabilization of the solid phase with respect to the liquid phase as the chain length is increased. The vapor-liquid equilibria are seen to disappear for linear rigid chains formed by more than 11 hard sphere segments that interact through an attractive van der Waals mean-field contribution; in other words, long linear rigid chains exhibit solid-vapor phase behavior only. In the case of flexible chains, the fluid-solid equilibrium is hardly affected by the chain length, so that the triple
NASA Technical Reports Server (NTRS)
Makishima, J.; McKay, G.; Le, L.; Miyamoto, M.; Mikouchi, T.
2007-01-01
Recent studies have shown that Martian magmas had wide range of oxygen fugacities (fO2) and that this variation is correlated with the variation of La/Yb ratio and isotopic characteristics of the Martian basalts, shergottite meteorites. The origin of this correlation must have important information about mantle sources and Martian evolution. In order to understand this correlation, it is necessary to know accurate value of oxidation state of other Martian meteorite groups. Nakhlites, cumulate clinopyroxenites, are another major group of Martian meteorites and have distinctly different trace element and isotopic characteristics from shergottites. Thus, estimates of oxidation state of nakhlites will give us important insight into the mantle source in general. Several workers have estimated oxidation state of nakhlites by using Fe-Ti oxide equilibrium. However, Fe-Ti oxides may not record the oxidation state of the parent melt of the nakhlite because it is a late-stage mineral. Furthermore, there is no comprehensive study which analyzed all nakhlite samples at the same time. Therefore, in this study (1) we reduced the uncertainty of the estimate using the same electron microprobe and the same standards under the same condition for Fe-Ti oxide in 6 nakhlites and (2) we also performed crystallization experiments to measure partition coefficients of Eu into pyroxene in the nakhlite system in order to estimate fO2 when the pyroxene core formed (i.e. Eu oxybarometer [e.g. 2,6]).
Hydration states of AFm cement phases
Baquerizo, Luis G.; Matschei, Thomas; Scrivener, Karen L.; Saeidpour, Mahsa; Wadsö, Lars
2015-07-15
The AFm phase, one of the main products formed during the hydration of Portland and calcium aluminate cement based systems, belongs to the layered double hydrate (LDH) family having positively charged layers and water plus charge-balancing anions in the interlayer. It is known that these phases present different hydration states (i.e. varying water content) depending on the relative humidity (RH), temperature and anion type, which might be linked to volume changes (swelling and shrinkage). Unfortunately the stability conditions of these phases are insufficiently reported. This paper presents novel experimental results on the different hydration states of the most important AFm phases: monocarboaluminate, hemicarboaluminate, strätlingite, hydroxy-AFm and monosulfoaluminate, and the thermodynamic properties associated with changes in their water content during absorption/desorption. This data opens the possibility to model the response of cementitious systems during drying and wetting and to engineer systems more resistant to harsh external conditions.
De Simone, Alfonso; Mote, Kaustubh R.; Veglia, Gianluigi
2014-01-01
Solid-state NMR spectroscopy is emerging as a powerful approach to determine structure, topology, and conformational dynamics of membrane proteins at the atomic level. Conformational dynamics are often inferred and quantified from the motional averaging of the NMR parameters. However, the nature of these motions is difficult to envision based only on spectroscopic data. Here, we utilized restrained molecular dynamics simulations to probe the structural dynamics, topology and conformational transitions of regulatory membrane proteins of the calcium ATPase SERCA, namely sarcolipin and phospholamban, in explicit lipid bilayers. Specifically, we employed oriented solid-state NMR data, such as dipolar couplings and chemical shift anisotropy measured in lipid bicelles, to refine the conformational ensemble of these proteins in lipid membranes. The samplings accurately reproduced the orientations of transmembrane helices and showed a significant degree of convergence with all of the NMR parameters. Unlike the unrestrained simulations, the resulting sarcolipin structures are in agreement with distances and angles for hydrogen bonds in ideal helices. In the case of phospholamban, the restrained ensemble sampled the conformational interconversion between T (helical) and R (unfolded) states for the cytoplasmic region that could not be observed using standard structural refinements with the same experimental data set. This study underscores the importance of implementing NMR data in molecular dynamics protocols to better describe the conformational landscapes of membrane proteins embedded in realistic lipid membranes. PMID:24940774
Eremenko, V.N.; Khoruzhaya, V.G.; Shtepa, T.D.
1985-10-01
The authors constructed the solidification diagram of alloys of the partial system Ru-ZrRu-ZrIr-Ir using data on the structure of alloys in the as-cast condition, yielded from metallographic examinations, microhardness determinations, and x-ray phase analyses together with results of an investigation of the solidus surface of the system. No ternary compounds were detected in the system. In accordance with the four three-phase regions found on the solidus surface, in the Ru-ZrRu-ZrIr-Ir system there are four invariant equilibria involving the participation of liquid, each of which is an equilibrium of the peritectic type. Their temperatures fall toward the Zr-Ru side of the composition triangle.
Hansen, Poul Erik; Borisov, Eugeny V; Lindon, John C
2015-02-01
The tautomeric equilibria for 2-pyridoyl-, 3-pyridoyl-, and 4-pyridoyl-benzoyl methane have been investigated using deuterium isotope effects on (1)H and (13)C chemical shifts both in the liquid and the solid state. Equilibria are established both in the liquid and the solid state. In addition, in the solution state the 2-bond and 3-bond J((1)H-(13)C) coupling constants have been used to confirm the equilibrium positions. The isotope effects due to deuteriation at the OH position are shown to be superior to chemical shift in determination of equilibrium positions of these almost symmetrical -pyridoyl-benzoyl methanes. The assignments of the NMR spectra are supported by calculations of the chemical shifts at the DFT level. The equilibrium positions are shown to be different in the liquid and the solid state. In the liquid state the 4-pyridoyl derivative is at the B-form (C-1 is OH), whereas the 2-and 3-pyridoyl derivatives are in the A-form. In the solid state all three compounds are on the B-form. The 4-pyridoyl derivative shows unusual deuterium isotope effects in the solid, which are ascribed to a change of the crystal structure of the deuteriated compound. PMID:24070650
NASA Astrophysics Data System (ADS)
Seyfried, W. E., Jr.; Pester, Nicholas J.; Ding, Kang; Rough, Mikaella
2011-03-01
The Rainbow hydrothermal field is located at 36°13.8'N-33°54.15'W at 2300 m depth on the western flank of a non-volcanic ridge between the South AMAR and AMAR segments of the Mid-Atlantic Ridge. The hydrothermal field consists of 10-15 active chimneys that emit high-temperature (˜365 °C) fluid. In July 2008, vent fluids were sampled during cruise KNOX18RR, providing a rich dataset that extends in time information on subseafloor chemical and physical processes controlling vent fluid chemistry at Rainbow. Data suggest that the Mg concentration of the hydrothermal end-member is not zero, but rather 1.5-2 mmol/kg. This surprising result may be caused by a combination of factors including moderately low dissolved silica, low pH, and elevated chloride of the hydrothermal fluid. Combining end-member Mg data with analogous data for dissolved Fe, Si, Al, Ca, and H 2, permits calculation of mineral saturation states for minerals thought appropriate for ultramafic-hosted hydrothermal systems at temperatures and pressures in keeping with constraints imposed by field observations. These data indicate that chlorite solid solution, talc, and magnetite achieve saturation in Rainbow vent fluid at a similar pH (T,P) (400 °C, 500 bar) of approximately 4.95, while higher pH values are indicated for serpentine, suggesting that serpentine may not coexist with the former assemblage at depth at Rainbow. The high Fe/Mg ratio of the Rainbow vent fluid notwithstanding, the mole fraction of clinochlore and chamosite components of chlorite solid solution at depth are predicted to be 0.78 and 0.22, respectively. In situ pH measurements made at Rainbow vents are in good agreement with pH (T,P) values estimated from mineral solubility calculations, when the in situ pH data are adjusted for temperature and pressure. Calculations further indicate that pH (T,P) and dissolved H 2 are extremely sensitive to changes in dissolved silica owing to constraints imposed by chlorite solid solution
Protected boundary states in gapless topological phases
NASA Astrophysics Data System (ADS)
Matsuura, Shunji; Chang, Po-Yao; Schnyder, Andreas P.; Ryu, Shinsei
2013-06-01
We systematically study gapless topological phases of (semi-)metals and nodal superconductors described by Bloch and Bogoliubov-de Gennes Hamiltonians. Using K-theory, a classification of topologically stable Fermi surfaces in (semi-)metals and nodal lines in superconductors is derived. We discuss a generalized bulk-boundary correspondence that relates the topological features of the Fermi surfaces and superconducting nodal lines to the presence of protected zero-energy states at the boundary of the system. Depending on the case, the boundary states are either linearly dispersing (i.e. Dirac or Majorana states) or dispersionless, forming two-dimensional surface flat bands or one-dimensional arc surface states. We study examples of gapless topological phases in symmetry classes AIII and DIII, focusing in particular on nodal superconductors, such as nodal noncentrosymmetric superconductors. For some cases we explicitly compute the surface spectrum and examine the signatures of the topological boundary states in the surface density of states. We also discuss the robustness of the surface states against disorder.
Instability of magnetic equilibria in barotropic stars
NASA Astrophysics Data System (ADS)
Mitchell, J. P.; Braithwaite, J.; Reisenegger, A.; Spruit, H.; Valdivia, J. A.; Langer, N.
2015-02-01
In stably stratified stars, numerical magnetohydrodynamics simulations have shown that arbitrary initial magnetic fields evolve into stable equilibrium configurations, usually containing nearly axisymmetric, linked poloidal and toroidal fields that stabilize each other. In this work, we test the hypothesis that stable stratification is a requirement for the existence of such stable equilibria. For this purpose, we follow numerically the evolution of magnetic fields in barotropic (and thus neutrally stable) stars, starting from two different types of initial conditions, namely random disordered magnetic fields, as well as linked poloidal-toroidal configurations resembling the previously found equilibria. With many trials, we always find a decay of the magnetic field over a few Alfvén times, never a stable equilibrium. This strongly suggests that there are no stable equilibria in barotropic stars, thus clearly invalidating the assumption of barotropic equations of state often imposed on the search of magnetic equilibria. It also supports the hypothesis that, as dissipative processes erode the stable stratification, they might destabilize previously stable magnetic field configurations, leading to their decay.
Thermodynamic assessment of hydrothermal alkali feldspar-mica-aluminosilicate equilibria
Sverjensky, D.A.; Hemley, J.J.; d'Angelo, W. M.
1991-01-01
The thermodynamic properties of minerals retrieved from consideration of solid-solid and dehydration equilibria with calorimetric reference values, and those of aqueous species derived from studies of electrolytes, are not consistent with experimentally measured high-temperature solubilities in the systems K2O- and Na2O-Al2O3-SiO2-H2O-HCl (e.g., K-fs - Ms - Qtz - K+ - H+). This introduces major inaccuracies into the computation of ionic activity ratios and the acidities of diagenetic, metamorphic, and magmatic hydrothermal fluids buffered by alkali silicate-bearing assemblages. We report a thermodynamic analysis of revised solubility equilibria in these systems that integrates the thermodynamic properties of minerals obtained from phase equilibria studies (Berman, 1988) with the properties of aqueous species calculated from a calibrated equation of state (Shock and Helgeson, 1988). This was achieved in two separate steps. First, new values of the free energies and enthalpies of formation at 25??C and 1 bar for the alkali silicates muscovite and albite were retrieved from the experimental solubility equilibria at 300??C and Psat. Because the latter have stoichiometric reaction coefficients different from those for solid-solid and dehydration equilibria, our procedure preserves exactly the relative thermodynamic properties of the alkali-bearing silicates (Berman, 1988). Only simple arithmetic adjustments of -1,600 and -1,626 (??500) cal/mol to all the K- and Na-bearing silicates, respectively, in Berman (1988) are required. In all cases, the revised values are within ??0.2% of calorimetric values. Similar adjustments were derived for the properties of minerals from Helgeson et al. (1978). Second, new values of the dissociation constant of HCl were retrieved from the solubility equilibria at temperatures and pressures from 300-600??C and 0.5-2.0 kbars using a simple model for aqueous speciation. The results agree well with the conductance-derived dissociation
Phase diagram of two interacting helical states
NASA Astrophysics Data System (ADS)
Santos, Raul A.; Gutman, D. B.; Carr, Sam T.
2016-06-01
We consider two coupled time-reversal-invariant helical edge modes of the same helicity, such as would occur on two stacked quantum spin Hall insulators. In the presence of interaction, the low-energy physics is described by two collective modes, one corresponding to the total current flowing around the edge and the other one describing relative fluctuations between the two edges. We find that quite generically, the relative mode becomes gapped at low temperatures, but only when tunneling between the two helical modes is nonzero. There are two distinct possibilities for the gapped state depending on the relative size of different interactions. If the intraedge interaction is stronger than the interedge interaction, the state is characterized as a spin-nematic phase. However, in the opposite limit, when the interaction between the helical edge modes is strong compared to the interaction within each mode, a spin-density wave forms, with emergent topological properties. First, the gap protects the conducting phase against localization by weak nonmagnetic impurities; second, the protected phase hosts localized zero modes on the ends of the edge that may be created by sufficiently strong nonmagnetic impurities.
Higher-order equilibria of temporal soliton molecules in dispersion-managed fibers
NASA Astrophysics Data System (ADS)
Hause, A.; Mitschke, F.
2013-12-01
Bound states of two or three solitons in dispersion-managed fibers (soliton molecules) were experimentally demonstrated recently. We investigate with a modified perturbation analysis whether the binding mechanism creates a unique stable equilibrium of the relative positions of the solitons in the molecule. Indeed, we find a multitude of equilibrium states, alternatingly stable and unstable. This holds for either case: nearest neighbor solitons having the same or the opposite phase. The number of equilibria are limited by the level of the radiation background. The state with the smallest separation and the highest binding energy ("ground state") always occurs for opposite-phase pulses; the lowest-order state for in-phase pulses is always unstable. Stable long-chain molecules can be built with a mixture of different nearest-neighbor equilibrium separations. Our results agree with our numerical simulations and experimental results, and connect well with certain results in the literature.
NASA Astrophysics Data System (ADS)
Zhao, Baojun; Hayes, Peter C.; Jak, Evgueni
2010-04-01
The phase equilibria and the liquidus temperatures in the system ZnO-“FeO”-Al2O3-CaO-SiO2 have been determined experimentally in equilibrium with metallic iron. Specifically, the effects of Al2O3 concentrations in Imperial Smelting Furnace slags are identified, and the results are presented in the form of pseudo-ternary sections ZnO-“FeO”-(Al2O3 + CaO + SiO2) in which CaO/SiO2 = 0.93 and (CaO + SiO2)/Al2O3 = 5.0 and 3.5, respectively. It was found that, in the presence of Al2O3, the spinel phase is formed, the spinel primary phase field expands, and the wustite and melilite primary phase fields are reduced in size with an increasing Al2O3 concentration. The implications of the findings to industrial practice are discussed.
NASA Astrophysics Data System (ADS)
Zhao, Baojun; Hayes, Peter C.; Jak, Evgueni
2010-04-01
The phase equilibria and liquidus temperatures in the system ZnO-“FeO”-Al2O3-CaO-SiO2 in equilibrium with metallic iron have been determined experimentally in the temperature range of 1423 K to 1553 K. The experimental conditions were focused on the composition range relevant to Imperial Smelting Furnace slags. The results are presented in the form of a pseudo-ternary section ZnO-“FeO”-(CaO + SiO2 + Al2O3) in which CaO/SiO2 = 0.93 and (CaO + SiO2)/Al2O3 = 7.0. It was found that wustite and spinel are the major primary phases and that zincite and melilite are also present in the composition range investigated. Wustite (Fe2+,Zn)O and spinel (Fe2+,Zn)O (A1,Fe3+)2O3 solid solutions are formed in this system, and the ZnO concentration in the spinel phase is found to be much greater than in the liquid phase.
Galois algebras of squeezed quantum phase states
NASA Astrophysics Data System (ADS)
Planat, Michel; Saniga, Metod
2005-12-01
Coding, transmission and recovery of quantum states with high security and efficiency, and with as low fluctuations as possible, is the main goal of quantum information protocols and their proper technical implementations. The paper deals with this topic, focusing on the quantum states related to Galois algebras. We first review the constructions of complete sets of mutually unbiased bases in a Hilbert space of dimension q = pm, with p being a prime and m a positive integer, employing the properties of Galois fields Fq (for p>2) and/or Galois rings of characteristic four R4m (for p = 2). We then discuss the Gauss sums and their role in describing quantum phase fluctuations. Finally, we examine an intricate connection between the concepts of mutual unbiasedness and maximal entanglement.
Phase equilibria and solid solution relationships in the La 2O 3-TiO 2-ZrO 2 system
NASA Astrophysics Data System (ADS)
Škapin, S. D.; Kolar, D.; Suvorov, D.
1999-07-01
In the ternary La 2O 3-TiO 2-ZrO 2 system the subsolidus phase relations at 1350 °C were determined using X-ray diffraction, scanning electron microscopy end energy dispersive X-ray analysis. The collected results are presented in the form of a phase diagram. In the equilibrium state there are 7 ternary and 5 binary compatible subsystems. In the system TiO 2ss, ZrO 2ss, ZrTiO 4ss, La 2Zr 2O 7ss and La 2O 3ss solid solutions were confirmed and La 4Ti 9O 2ss and La 2Ti 2O 7ss solid solutions were identified. The addition of ZrO 2 does not stabilize the La 2/3TiO 3 perovskite compound, nor the addition of TiO 2 a highly temperature stable compound La 2/3ZrO 3.
Babu, A R; Krishna, D M; Rao, R S
1993-12-01
A detailed study of the species formed in the complex equilibria involving adipic acid dihydrazide (AADH)/2-furoic acid hydrazide (FAH) with Ni(II) using pH titration with glass electrode is performed. The results of modeling studies and effect of errors on the equilibrium constants of AADH/FAH with Ni(II) refined by the non-linear least squares program MINIQUAD75 are reported. Based on the expert system approach developed in our laboratory for the species formed from secondary formation data (n and n (H)), several preliminary chemical models were tested. For the four species identified (MLH, ML, ML(2)H, ML(2)), an exhaustive search of a different combination of models (15) was performed. Then other suspected minor species (ML(2)H(2), ML(3) and ML(3)H) were tested. The final best fit chemical model was found to contain ML(3)H to an extent of 3% along with the other four major species. In order to ascertain the accuracy of the stability constants and consequently distribution of the species, a detailed error analysis is attempted. As the existing least squares procedures cannot suppress the systematic errors, three-dimensional plots of the simultaneous effects of pH and TLO:TMO (1.5:1 to 5:1) on the percentage of species are drawn which are of immense use in arriving at optimum conditions for the preparation of a complex of definite stoichiometry. PMID:18965865
NASA Astrophysics Data System (ADS)
Brugier, Yann-Aurélien; Pichavant, Michel; di Muro, Andréa
2015-04-01
To understand the petrogenetic relations between the 4 groups of lavas erupted at Piton de la Fournaise (PdF), constrain the structure of the feeding system and the magma storage conditions, experimental phase equilibria have been determined, both at 1 atm and high pressures (HP), on a lava representative of Steady State Basalts (SSB). The lava (SiO2=49.2 wt%, MgO=7.8 wt%, CaO/Al2O3= 0.81) was fused at 1400°C, 1 atm in air. The resulting glass was crushed and the powder directly used as starting material. The 1atm experiments were performed with the wire-loop method in a vertical CO-CO2 gas mixing furnace. To minimize Fe-loss from the charge, experiments were repeated under constant T-fO2 conditions to progressively saturate the suspension wire with Fe. Intermediate charges were dissolved in HF and the charge from the last cycle retained for detailed study. Analyses of experimental products are in progress. The HP experiments were carried out in an internally heated pressure vessel, at 50MPa and 400MPa, between 1100-1200°C and under fluid-present conditions. Glass (30-50 mg) plus 10% in mass of volatiles (H2O or H2O+CO2) were loaded in Au80Pd20 capsules. Distilled water and Ag2C2O4 (CO2 source) were weighted to give charges with xH2O initial (molar H2O / (H2O+CO2)) ranging from 1 to 0. Run durations lasted for 2-14h. Redox conditions were controlled by loading a given proportion of H2 gas in the vessel (3 bar H2 for 50MPa, 5 bar H2 for 400MPa). Experimental fH2 were determined by solid Pd-Co sensors, leading to fO2 conditions approaching NNO-1. All experiments were rapidly drop quenched and products analyzed by SEM, EMPA and µ-FTIR Spectroscopy. To overcome Fe-loss, both capsule Fe pre-saturation and charge Fe pre-enrichment were tested. The first method was shown to be time-consuming and fraught with difficulties while the second is still being developed. Consequently, the experimental data presented here were obtained with no attempt to circumvent Fe loss
Aja, S.U.; Rosenberg, P.E.; Kittrick, J.A. )
1991-05-01
Natural illite from Marblehead, Wisconsin (MH), USA, has been equilibrated with 0.2 and 2.0M KCl/KOH and KCl/HCl solutions in the presence of excess kaolinite or microcline and quartz or amorphous silica at temperatures between 25 and 250C and P{sub v} = P{sub H2O}. Reversibility of univariant equilibria was demonstrated by approach from high and low a{sub K{sup +}}/a{sub H{sup +}} vs. log a{sub SiO{sub 2,aq}} diagrams have been constructed defining possible stability fields for kaolinite, microcline, gibbsite (or boehmite or diaspore), muscovite, and four illitic phases. Assuming an R{sup +2}-free stoichiometry, K-content per half cell, estimated from the slopes of univariant lines, are 0.29, 0.50, 0.69, and 0.85 K; these phases are compositional analogs of smectite (S), mixed-layer illite I/S (i.e., IS, ISII) and illite (I), respectively. Illitization reactions are strongly affected by temperature and porewater chemistry. At quartz saturation, direct conversion of smectite or kaolinite to endmember illite can occur at high pH; at low pH, these reactions are unlikely inasmuch as K{sup +} requirements exceed concentrations observed in most natural pore waters. In silica-supersaturated solutions, illitization reactions proceed through crystallization of intermediated phases with compositions between smectite and endmember illite (I).
Jump conditions in transonic equilibria
Guazzotto, L.; Betti, R.; Jardin, S. C.
2013-04-15
In the present paper, the numerical calculation of transonic equilibria, first introduced with the FLOW code in Guazzotto et al.[Phys. Plasmas 11, 604 (2004)], is critically reviewed. In particular, the necessity and effect of imposing explicit jump conditions at the transonic discontinuity are investigated. It is found that 'standard' (low-{beta}, large aspect ratio) transonic equilibria satisfy the correct jump condition with very good approximation even if the jump condition is not explicitly imposed. On the other hand, it is also found that high-{beta}, low aspect ratio equilibria require the correct jump condition to be explicitly imposed. Various numerical approaches are described to modify FLOW to include the jump condition. It is proved that the new methods converge to the correct solution even in extreme cases of very large {beta}, while they agree with the results obtained with the old implementation of FLOW in lower-{beta} equilibria.
Code System to Model Aqueous Geochemical Equilibria.
Energy Science and Technology Software Center (ESTSC)
2001-08-23
Version: 00 MINTEQ is a geochemical program to model aqueous solutions and the interactions of aqueous solutions with hypothesized assemblages of solid phases. It was developed for the Environmental Protection Agency to perform the calculations necessary to simulate the contact of waste solutions with heterogeneous sediments or the interaction of ground water with solidified wastes. MINTEQ can calculate ion speciation/solubility, adsorption, oxidation-reduction, gas phase equilibria, and precipitation/dissolution ofsolid phases. MINTEQ can accept a finite massmore » for any solid considered for dissolution and will dissolve the specified solid phase only until its initial mass is exhausted. This ability enables MINTEQ to model flow-through systems. In these systems the masses of solid phases that precipitate at earlier pore volumes can be dissolved at later pore volumes according to thermodynamic constraints imposed by the solution composition and solid phases present. The ability to model these systems permits evaluation of the geochemistry of dissolved traced metals, such as low-level waste in shallow land burial sites. MINTEQ was designed to solve geochemical equilibria for systems composed of one kilogram of water, various amounts of material dissolved in solution, and any solid materials that are present. Systems modeled using MINTEQ can exchange energy and material (open systems) or just energy (closed systems) with the surrounding environment. Each system is composed of a number of phases. Every phase is a region with distinct composition and physically definable boundaries. All of the material in the aqueous solution forms one phase. The gas phase is composed of any gaseous material present, and each compositionally and structurally distinct solid forms a separate phase.« less
Four motional invariants in axisymmetric tori equilibria
A ring gren, O.; Moiseenko, V.E.
2006-05-15
In addition to the standard set ({epsilon},{mu},p{sub {phi}}) of three invariants in axisymmetric tori, there exists a fourth independent radial drift invariant I{sub r}. For confined particles, the net radial drift has to be zero, whereby the drift orbit average I{sub r}=
Aja, S.U.; Rosenberg, P.E.; Kittrick, J.A. )
1991-05-01
The stability of the Marblehead illite has been investigated in the five-component system K{sub 2}O-MgO-Al{sub 2}O{sub 3}-SiO{sub 2}-H{sub 2}O in the presence of kaolinite and microcline. The mica-like solubility-controlling phases (K{sub x}(Mg{sub y}Al{sub 2{minus}y})(Al{sub x{minus}y}Si{sub 4{minus}(x{minus}y)}) O{sub 10}(OH){sub 2}) identified include (1) smectite x = 0.29 {plus minus} 0.04, y = 0.26 {plus minus} 0.02; (2) illite x = 0.50 {plus minus} 0.05, y = 0.22 {plus minus} 0.14; (3) illite x = 0.69 {plus minus} 0.08, y = 0.16 {plus minus} 0.03; (4) illite x = 0.85 {plus minus} 0.05, y = 0.12 {plus minus} 0.04; and (5) muscovite. Possible stability regions have been defined for these solubility-controlling phases using isothermal isobaric log a{sub Mg{sup +2}}{sup {1/2}}/a{sub H{sup +}} vs. log a{sub K{sup +}}/a{sub H{sup +}} diagrams. When illite stability is referred to the quaternary system K{sub 2}O-Al{sub 2}O{sub 3}-SiO{sub 2}-H{sub 2}O, the effect of (R{sup +2}){sup VI} substitution is neglected. The error inherent in this simplification has been estimated. Inasmuch as a four-fold increase in a{sub Mg{sup 2+}} shifts the illite-smectite-kaolinite-solution invariant point by less than 0.3 log units, stability relationships in the quaternary system provide an adequate representation of illite solution equilibria, to a first approximation, However, the error caused by neglecting Mg{sup 2+} is close to or within experimental error. Thus, a more precise determination of the effect of Mg{sup +2} on illite solution equilibria may not be possible using the solution equilibration method.
Wavelength resolved specific optical rotations and homochiral equilibria.
Polavarapu, P L; Covington, C L
2015-09-01
The fundamental expressions governing specific optical rotations (SORs) of homochiral systems exhibiting monomer-dimer equilibria are presented. These equations are then utilized with the experimental measurements of wavelength resolved circular birefringence for (R)-(-)-α-hydroxy-β,β-dimethyl-γ-butyrolactone, to determine the wavelength resolved SORs of monomer and dimer components for the first time. Density functional theory predictions on the corresponding dispersion properties of monomer and dimer are found to match with experimentally determined quantities within a factor of ∼2. The wavelength resolved circular birefringence in the liquid solution phase thus provides a powerful means to investigate the molecular properties involved in homochiral equilibria. PMID:26227210
NASA Astrophysics Data System (ADS)
Henao, Hector M.; Pizarro, Claudio; Font, Jonkion; Moyano, Alex; Hayes, Peter C.; Jak, Evgueni
2010-12-01
Limited data are available on phase equilibria of the multicomponent slag system at the oxygen partial pressures used in the copper smelting, converting, and slag-cleaning processes. Recently, experimental procedures have been developed and have been applied successfully to characterize several complex industrial slags. The experimental procedures involve high-temperature equilibration on a substrate and quenching followed by electron probe X-ray microanalysis. This technique has been used to construct the liquidus for the “Cu2O”-“FeO”-SiO2-based slags with 2 wt pct of CaO, 0.5 wt pct of MgO, and 4.0 wt pct of Al2O3 at controlled oxygen partial pressures in equilibrium with metallic copper. The selected ranges of compositions and temperatures are directly relevant to the copper slag-cleaning processes. The new experimental equilibrium results are presented in the form of ternary sections and as a liquidus temperature vs Fe/SiO2 weight ratio diagram. The experimental results are compared with the FactSage thermodynamic model calculations.
Nasir, Navida; Grytsiv, Andriy; Rogl, Peter; Saccone, Adriana; Giester, Gerald
2009-04-15
Phase relations in the ternary systems Ce-M-Sb (M=Si, Ge, Sn) in composition regions CeSb{sub 2}-Sb-M were studied by optical and electron microscopy, X-ray diffraction, and electron probe microanalysis on arc-melted alloys and specimens annealed in the temperature region from 850 to 200 deg. C. The results, in combination with an assessment of all literature data available, were used to construct solidus surfaces and a series of isothermal sections. No ternary compounds were found to form in the Ce-Si-Sb system whilst Ce{sub 12}Ge{sub 9-x}Sb{sub 23+x} (3.3
Three-dimensional stellarator equilibria by iteration
Boozer, A.H.
1983-02-01
The iterative method of evaluating plasma equilibria is especially simple in a magnetic coordinate representation. This method is particularly useful for clarifying the subtle constraints of three-dimensional equilibria and studying magnetic surface breakup at high plasma beta.
Equations of State and Phase Diagrams of Ammonia
ERIC Educational Resources Information Center
Glasser, Leslie
2009-01-01
We present equations of state relating the phases and a three-dimensional phase diagram for ammonia with its solid, liquid, and vapor phases, based on fitted authentic experimental data and including recent information on the high-pressure solid phases. This presentation follows similar articles on carbon dioxide and water published in this…
Stable and Metastable Equilibria in the Pb-Cd System
NASA Astrophysics Data System (ADS)
Chuang, Ying-Yu; Paik, J.-S.; Zhang, C.; Perepezko, J. H.; Chang, Y. A.
2013-07-01
Thermodynamic and phase diagram data in the Pb-Cd system are reevaluated. A substitutional solution model is used for the liquid and fcc and hcp phases. The stable and metastable equilibria of this system are calculated using the thermodynamic equations derived from equilibrium data. Besides the well-established eutectic reaction at 521 K (248 °C), one stable monotectic reaction at 548 K (275 °C) is found due to the existence of a stable liquid miscibility gap. The stable monotectic reaction has been missed in all previous evaluations. Experimental verifications of the stable and metastable phase equilibria are provided using droplet samples and undercooled liquid alloys. A differential thermal analysis (DTA) method is applied to determine the phase reaction temperatures using both traditional heating and cooling processes and a specially designed cycling process. Additional microstructural evidence is used to elucidate the nature of the phase reactions. The refined thermodynamic descriptions are based upon both the thermochemical and phase diagram stable and metastable data. The agreement between the calculated and experimental data is good. All experimental stable and metastable results are well explained by the new Pb-Cd phase diagram calculations within the experimental accuracy limits. Combined experimental and thermodynamic modeling procedures developed for determining the stable and metastable phase equilibria yield a highly reliable overall phase diagram assessment and a quantitative basis for the interpretation of non-equilibrium solidification processing.
NASA Astrophysics Data System (ADS)
Belin, Renaud C.; Strach, Michal; Truphémus, Thibaut; Guéneau, Christine; Richaud, Jean-Christophe; Rogez, Jacques
2015-10-01
The region of the U-Pu-O phase diagram delimited by the compounds UO2-PuO2-Pu2O3 is known to exhibit a miscibility gap at low temperature. Consequently, MOX fuels with a composition entering this region could decompose into two fluorite phases and thus exhibit chemical heterogeneities. The experimental data on this domain found in the literature are scarce and usually provided using DTA that is not suitable for the investigation of such decomposition phenomena. In the present work, new experimental data, i.e. crystallographic phases, lattice parameters, phase fractions and temperature of phase separation, were measured in the composition range 0.14 < Pu/(U + Pu) < 0.62 and 1.85 < O/(U + Pu) < 2 from 298 to 1750 K using a novel in situ high temperature X-ray diffraction apparatus. A very good agreement is found between the temperature of phase separation determined from our results and using the thermodynamic model of the U-Pu-O system based on the CALPHAD method. Also, the combined use of thermodynamic calculations and XRD results refinement proved helpful in the determination of the O/M ratio of the samples during cooling. The methodology used in the current work might be useful to investigate other oxides systems exhibiting a miscibility gap.
Phase equilibria in the Ti-Al-O system at 945 C and analysis of Ti/Al{sub 2}O{sub 3} reactions
Kelkar, G.P.; Carim, A.H.
1995-03-01
Phase relations in the Ti-Al-O system were evaluated experimentally at 945 C. The tie lines were established using equilibrated samples with phase compositions determined by electron probe microanalysis. The phase relations were in agreement with previous estimates but the phase fields of {alpha}-Ti[O,Al] and Ti{sub 3}Al[O] were significantly different. The Ti{sub 3}Al[O] phase has a maximum solubility of 22 at.% O, corresponding to a nominal stoichiometry of Ti{sub 3}AlO, whereas the {alpha}-Ti[O,Al] phase, at a maximum O solubility of 33.33 at.%, has a negligible amount of Al in solution. The disagreement between these results and previous studies was attributed to the differences in experimental techniques for sample preparation and analysis. The reported layer sequences at the Ti/Al{sub 2}O{sub 3} interface were evaluated based on the ternary section and the corresponding O activity diagram. The layered interfaces were found to be stable, with the evolution of the reaction products governed by the thickness of the initial Ti layer and the partial pressure in the ambient.
Holesinger, T.
1993-12-09
The solid solution region and reaction kinetics of the Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub y} (2212) superconductor were examined as a function of temperature and oxygen partial pressure. Crystallization studies from the glassy and molten states were undertaken to determine the phase transformation and kinetics associated with the formation of 2212 and other competing phases. Crystallization of nominal 2212 glasses was found to proceed in two steps with the formation of Bi{sub 2}Sr{sub 2{minus}x}Ca{sub x}CuO{sub y} (2201) and Cu{sub 2}O followed by Bi{sub 2}Sr{sub 3{minus}x}Ca{sub x}O{sub y}, CaO, and SrO. The 2212 phase converts from the 2201 phase with increasing temperatures. However, its formation below 800 C was kinetically limited. At 800 C and above, a nearly full conversion to the 2212 phase was achieved after only one minute although considerably longer anneal times were necessary for the system to reach equilibrium. In low oxygen partial pressures, the solidus is reduced to approximately 750 C. Solidification studies revealed an eutectic structure separating the incongruently melting 2212/2201 phases at high oxygen partial pressures from the congruently melting Bi{sub 2}Sr{sub 3{minus}x}Ca{sub x}O{sub y} (23x) and Bi{sub 2}Sr{sub 2{minus}x}Ca{sub x}O{sub y} (22x) phases present at low oxygen partial pressures. During solidification in various oxygen partial pressures, the separation of CaO in the melt and the initial crystallization of alkaline-earth cuprates leaves behind a Bi-rich liquid from which it is impossible to form single-phase 2212. Hence, significant amounts of 2201 were also present in these samples. These problems could be reduced by melt processing in inert atmospheres. Bulk 2212 material produced in this manner was found to possess high transition temperatures, high intergranular critical current densities below 20K, and modest critical current densities at 77K.
Phase properties of multicomponent superposition states in various amplifiers
NASA Technical Reports Server (NTRS)
Lee, Kang-Soo; Kim, M. S.
1994-01-01
There have been theoretical studies for generation of optical coherent superposition states. Once the superposition state is generated it is natural to ask if it is possible to amplify it without losing the nonclassical properties of the field state. We consider amplification of the superposition state in various amplifiers such as a sub-Poissonian amplifier, a phase-sensitive amplifier and a classical amplifier. We show the evolution of phase probability distribution functions in the amplifier.
Equilibria in Quantitative Reachability Games
NASA Astrophysics Data System (ADS)
Brihaye, Thomas; Bruyère, Véronique; de Pril, Julie
In this paper, we study turn-based quantitative multiplayer non zero-sum games played on finite graphs with reachability objectives. In this framework each player aims at reaching his own goal as soon as possible. We prove existence of finite-memory Nash (resp. secure) equilibria in multiplayer (resp. two-player) games.
Correct Representation of Conformational Equilibria.
ERIC Educational Resources Information Center
Fulop, F.; And Others
1983-01-01
In representing conformational equilibria of compounds having only one chiral center, erroneous formulas showing different antipodes on the two sides of the equilibrium are rare. In contrast, with compounds having two or more chiral centers especially with saturated heterocycles, this erroneous representation occurs frequently in the chemical…
Lenz, T.G.; Vaughan, J.D.
1997-10-01
A long-standing goal of chemical engineers and chemists has been the development of techniques for accurate prediction of the thermodynamic properties of isolated molecules. The thermochemical functions for an ideal gas then provide a means of computing chemical equilibria, and such computations can be extended to condensed phase chemical equilibria with appropriate physical property data. Such capability for predicting diverse chemical equilibria is important in today`s competitive international economic environment, where bringing new products to market rapidly and efficiently is crucial. The purpose of this project has been to develop such computational methods for predicting chemical equilibria.
NASA Astrophysics Data System (ADS)
Joseph, Kitheri; Sujatha, K.; Nagaraj, S.; Mahendran, K. H.; Sridharan, R.; Periaswami, G.; Gnanasekaran, T.
2005-09-01
Electrochemical meters for measuring hydrogen levels in liquid sodium need thermodynamically stable hydride ion conducting electrolytes. In order to identify electrolytes that have high hydride ion conductivity, phase diagram of systems consisting of low melting compounds such as CaCl 2-LiCl, SrBr 2-LiBr, SrBr 2-SrHBr and CaBr 2-CaHBr were investigated by differential scanning calorimetry and their phase diagrams established. Using these information and supplementary information on effects of addition of alkaline earth hydride to these systems, potential electrolytes were tested for their use in electrochemical meters. Meters were constructed using electrolytes with (i) 22mol%SrCl 2-12.2mol%CaCl 2-54.5mol%LiCl-11.3mol%CaHCl, (ii) 70mol%LiCl-16mol%CaHCl-14mol%CaCl 2 and (iii) 40mol%CaHBr-60mol%CaBr 2 compositions. Output of meters that had Li ions in liquid phase electrolyte showed non-linearity at low hydrogen levels. Output of meters using CaBr 2-40mol%CaHBr solid showed linearity in the concentration range of 50-250 ppb in sodium.
Spontaneous Decay of Periodic Magnetostatic Equilibria.
East, William E; Zrake, Jonathan; Yuan, Yajie; Blandford, Roger D
2015-08-28
In order to understand the conditions that lead to a highly magnetized, relativistic plasma becoming unstable, and in such cases how the plasma evolves, we study a prototypical class of magnetostatic equilibria in which the magnetic field satisfies ∇×B=αB, where α is spatially uniform, on a periodic domain. Using numerical solutions, we show that generic examples of such equilibria are unstable to ideal modes (including incompressible ones), which are marked by exponential growth in the linear phase. We characterize the unstable mode, showing how it can be understood in terms of merging magnetic and current structures, and explicitly demonstrate its instability using the energy principle. Following the nonlinear evolution of these solutions, we find that they rapidly develop regions with relativistic velocities and electric fields of comparable magnitude to the magnetic field, liberating magnetic energy on dynamical time scales and eventually settling into a configuration with the largest allowable wavelength. These properties make such solutions a promising setting for exploring the mechanisms behind extreme cosmic sources of gamma rays. PMID:26371660
NASA Astrophysics Data System (ADS)
Barragán, Rosa María; Núñez, José; Arellano, Víctor Manuel; Nieva, David
2016-03-01
Exploration and exploitation of geothermal resources require the estimation of important physical characteristics of reservoirs including temperatures, pressures and in situ two-phase conditions, in order to evaluate possible uses and/or investigate changes due to exploitation. As at relatively high temperatures (>150 °C) reservoir fluids usually attain chemical equilibrium in contact with hot rocks, different models based on the chemistry of fluids have been developed that allow deep conditions to be estimated. Currently either in water-dominated or steam-dominated reservoirs the chemistry of steam has been useful for working out reservoir conditions. In this context, three methods based on the Fischer-Tropsch (FT) and combined H2S-H2 (HSH) mineral-gas reactions have been developed for estimating temperatures and the quality of the in situ two-phase mixture prevailing in the reservoir. For these methods the mineral buffers considered to be controlling H2S-H2 composition of fluids are as follows. The pyrite-magnetite buffer (FT-HSH1); the pyrite-hematite buffer (FT-HSH2) and the pyrite-pyrrhotite buffer (FT-HSH3). Currently from such models the estimations of both, temperature and steam fraction in the two-phase fluid are obtained graphically by using a blank diagram with a background theoretical solution as reference. Thus large errors are involved since the isotherms are highly nonlinear functions while reservoir steam fractions are taken from a logarithmic scale. In order to facilitate the use of the three FT-HSH methods and minimize visual interpolation errors, the EQUILGAS program that numerically solves the equations of the FT-HSH methods was developed. In this work the FT-HSH methods and the EQUILGAS program are described. Illustrative examples for Mexican fields are also given in order to help the users in deciding which method could be more suitable for every specific data set.
Ryerson, F J; Ebbinghaus, B
2000-05-25
Three compositions representing plutonium-free analogs of a proposed Ca-Ti-Gd-Hf-U-PU oxide ceramic for the immobilization of plutonium were equilibrated at 1 atm, 1350 C over a range of oxygen fugacities between air and that equivalent to the iron-wuestite buffer. The cerium analog replaces Pu on a mole-per-mole basic with Ce; the thorium analog replaces Pu with Th. A third material has 10 wt% Al{sub 2}O{sub 3} added to the cerium analog to encourage the formation of a Hf-analog of, CaHfTi{sub 2}O{sub 7}, zirconolite, which is referred to as hafnolite. The predominant phase produced in each formulation under all conditions is pyrochlore, A{sub 2}T{sub 2}O{sub 7}, where the T site is filled by Ti, and Ca, the lanthanides, Hf, U and Pu are accommodated on the A-site. Other lanthanide and uranium-bearing phases encountered include brannerite (UTi{sub 2}O{sub 6}), hafnolite (CaHfTi{sub 2}O{sub 7}), perovskite (CaTiO{sub 3}) and a calcium-lanthanide aluminotitanate with nominal stoichiometry (Ca,Ln)Ti{sub 2}Al{sub 9}O{sub 19}, where Ln is a lanthanide. The phase compositions show progressive shifts with decreasing oxygen fugacity. All of the phases observed have previously been identified in titanate-based high-level radioactive waste ceramics and demonstrate the flexibility of these ceramics to variations in processing parameters. The main variation is an increase in the uranium concentrations of pyrochlore and brannerite which must be accommodated by variations in modal abundance. Pyrochlore compositions are consistent with existing spectroscopic data suggesting that uranium is predominantly pentavalent in samples synthesized in air. A simple model based on ideal stoichiometry suggests the U{sup +4}/{Sigma}U varies linearly with log fO{sub 2} and that all of the uranium is quadravalent at the iron-wuestite buffer.
The clathrate Ba{sub 8}Cu{sub x}Ge{sub 46-x-y}square{sub y}: Phase equilibria and crystal structure
Melnychenko-Koblyuk, Nataliya; Grytsiv, Andriy; Rogl, Peter; Schmid, Harald; Giester, Gerald
2009-07-15
Phase relations at 700 deg. C, 800 deg. C and solidus temperatures have been derived for the clathrate system Ba{sub 8}Cu{sub x}Ge{sub 46-x-y}square{sub y} via X-ray single crystal and powder diffractometry combined with electron probe micro analysis and differential thermal analysis. The ternary clathrate phase derives from binary Ba{sub 8}Ge{sub 43}square{sub 3} and extends up to x=6. Structure investigations define cubic primitive symmetry with the space group type Pm3-barn consistent with a clathrate type I structure throughout the entire homogeneity region 0
Phase equilibria in the Bi/sub 2/Se/sub 3/-Bi/sub 2/Te/sub 3/-Te-Se system
Abrikosov, N.Kh.; Poretskaya, L.V.
1988-04-01
The authors studied and constructed the phase diagram of polythermal cuts passing from their ternary delta-solid solution corresponding to the formula Bi/sub 2/Te/sub 2.85/Se/sub 0.15/ to tellurium, a mixture of tellurium and selenium used in the ratio of Te:Se = 1:1, and selenium, by methods of physicochemical analysis for the first time. The parts of the radial cut of the Bi-Te-Se ternary system originating from the angle corresponding to bismuth, within the boundaries of 0-40 atom % Bi, are quasi-binary and of the eutectic type below the temperatures of the end of crystallization. Doping of solid solutions of the Bi/sub 2/Se/sub 3/-Bi/sub 2/Te/sub 3/ system with a chalcogen in a ratio different from the starting melt results in a change in not only the composition of the initially separated delta-solid solutions but also the compositions of the delta- and ..beta..-phases at the end of crystallization.
Beltrami–Bernoulli equilibria in plasmas with degenerate electrons
Berezhiani, V. I.; Shatashvili, N. L.; Mahajan, S. M.
2015-02-15
A new class of Double Beltrami–Bernoulli equilibria, sustained by electron degeneracy pressure, is investigated. It is shown that due to electron degeneracy, a nontrivial Beltrami–Bernoulli equilibrium state is possible even for a zero temperature plasma. These states are, conceptually, studied to show the existence of new energy transformation pathways converting, for instance, the degeneracy energy into fluid kinetic energy. Such states may be of relevance to compact astrophysical objects like white dwarfs, neutron stars, etc.
Crystal chemistry and phase equilibria of the CaO-½Eu2O3-CoOz system at 885 °C
NASA Astrophysics Data System (ADS)
Wong-Ng, W.; Laws, W.; Kaduk, J. A.
2016-08-01
The CaO-½Eu2O3-CoOz system prepared at 885 °C in air consists of two calcium cobaltate compounds, namely, the 2D thermoelectric oxide solid solution, (Ca3-xEux)Co4O9-z (0 ≤ x ≤ 0.5) which has a misfit layered structure, and the 1D Ca3Co2O6 compound which consists of chains of alternating CoO6 trigonal prisms and CoO6 octahedra. Ca3Co2O6 was found to be a point compound without the substitution of Eu on the Ca site when prepared at 885 °C. A solid solution region of distorted perovskite, (Eu1-xCax)CoO3-z (0 ≤ x ≤ 0.22, space group Pnma) was established. The (Eu0.91(1)Ca0.09(1))CoO3-z perovskite member has a distorted structure with tilt angles θ (17.37°), ϕ (8.20°), and ω (19.16°) which represent rotations of an octahedron about the pseudo-cubic perovskite [110]p, [001]p and [111]p axes. The reported Eu2CoO4 phase was not observed at 885 °C, but a ternary Ca-doped oxide, (Eu1+xCa1-x)CoO4-z (Bmab) where 0 ≤ x ≤ 0.10 was found to be stable at this temperature. In the peripheral binary systems, Eu was not present in the Ca site of CaO, while a small solid solution region was identified for (Eu1-xCax)O(3-z)/2 (0 ≤ x ≤ 0.05). Seven solid solution tie-line regions and six three-phase regions were determined in the CaO-½Eu2O3-CoOz system in air.
Geometric Phase for Adiabatic Evolutions of General Quantum States
Wu, Biao; Liu, Jie; Niu, Qian; Singh, David J
2005-01-01
The concept of a geometric phase (Berry's phase) is generalized to the case of noneigenstates, which is applicable to both linear and nonlinear quantum systems. This is particularly important to nonlinear quantum systems, where, due to the lack of the superposition principle, the adiabatic evolution of a general state cannot be described in terms of eigenstates. For linear quantum systems, our new geometric phase reduces to a statistical average of Berry's phases. Our results are demonstrated with a nonlinear two-level model.
Geometric phases for mixed states of the Kitaev chain.
Andersson, Ole; Bengtsson, Ingemar; Ericsson, Marie; Sjöqvist, Erik
2016-05-28
The Berry phase has found applications in building topological order parameters for certain condensed matter systems. The question whether some geometric phase for mixed states can serve the same purpose has been raised, and proposals are on the table. We analyse the intricate behaviour of Uhlmann's geometric phase in the Kitaev chain at finite temperature, and then argue that it captures quite different physics from that intended. We also analyse the behaviour of a geometric phase introduced in the context of interferometry. For the Kitaev chain, this phase closely mirrors that of the Berry phase, and we argue that it merits further investigation. PMID:27091168
A Multistep Equilibria-Redox-Complexation Demonstration to Illustrate Le Chatelier's Principle.
ERIC Educational Resources Information Center
Berger, Tomas G.; Mellon, Edward K.
1996-01-01
Describes a process that can be used to illustrate a number of chemical principles including Le Chatelier's principle, redox chemistry, equilibria versus steady state situations, and solubility of species. (JRH)
Fluorite solubility equilibria in selected geothermal waters
Nordstrom, D.K.; Jenne, E.A.
1977-01-01
Calculation of chemical equilibria in 351 hot springs and surface waters from selected geothermal areas in the western United States indicate that the solubility of the mineral fluorite, CaF2, provides an equilibrium control on dissolved fluoride activity. Waters that are undersaturated have undergone dilution by non-thermal waters as shown by decreased conductivity and temperature values, and only 2% of the samples are supersaturated by more than the expected error. Calculations also demonstrate that simultaneous chemical equilibria between the thermal waters and calcite as well as fluorite minerals exist under a variety of conditions. Testing for fluorite solubility required a critical review of the thermodynamic data for fluorite. By applying multiple regression of a mathematical model to selected published data we have obtained revised estimates of the pK (10,96), ??Gof (-280.08 kcal/mole), ??Hof (-292.59 kcal/mole), S?? (16.39 cal/deg/mole) and CoP (16.16 cal/deg/mole) for CaF2 at 25??C and 1 atm. Association constants and reaction enthalpies for fluoride complexes with boron, calcium and iron are included in this review. The excellent agreement between the computer-based activity products and the revised pK suggests that the chemistry of geothermal waters may also be a guide to evaluating mineral solubility data where major discrepancies are evident. ?? 1977.
NASA Astrophysics Data System (ADS)
Shtender, V. V.; Denys, R. V.; Zavaliy, I. Yu.; Zelinska, O. Ya.; Paul-Boncour, V.; Pavlyuk, V. V.
2015-12-01
The isothermal section of the Tb-Mg-Co phase diagram at 500 °C has been built on the basis of XRD analysis of forty samples prepared by powder metallurgy. The existence of two ternary compounds Tb4Mg3Co2 and Tb4MgCo was confirmed. The formation of two solid solutions, Tb1-xMgxCo3 (0≤x≤0.4) and Tb1--xMgxCo2 (0≤x≤0.6), was found for the first time. It is shown that Tb5Mg24 also dissolves a small amount of Co. Other binary compounds do not dissolve the third component. The Tb4MgCo and TbMgCo4 compounds form hydrides (12.7 and 5.3 at.H/f.u. capacity, respectively) that retain the original structure of metallic matrices. Upon thermal desorption the Tb4MgCoH12.7 hydride was stable up to 300 °C and disproportionated at higher temperature. Two other hydrides, Tb4Mg3Co2H∼4 and Tb2MgCo9H12, are unstable in air and decompose into the initial compounds.
Moecher, D.P.
1988-01-01
Scapolite decarbonation reactions and carbon isotope analysis of CO{sub 2} extracted from scapolite are used to determine the presence, composition, and source of fluid components in high grade rocks. Scapolite-plagioclase-garnet-quartz assemblages, common to many lithologies in high grade terranes, monitors CO{sub 2} activity (aCO{sub 2}) by the reaction 2 Meionite + Quarts = 5 Anorthite + Grossular + 2 CO{sub 2}. The P-T-X location of this reaction was calculated using an internally consistent thermodynamic data set for meionite and phases in the CASCH system. Activity-composition relations for meionite in scapolite were calculated from the thermodynamic data set and compositional data on natural scapolite-plagioclase-calcite assemblages. Equilibration pressures of scapolite assemblages were calculated from clinopyroxene-garnet-plagioclass-quartz barometers calibrated for this study. The aCO{sub 2} was calculated for a variety of high grade gneisses from the southwestern Grenville Province and other terranes. Granulites typically yield low to moderate values of aCO{sub 2} (less than 0.5). Calc-silicates and meta-anorthosite yield moderate aCO{sub 2}. Deep crustal xenoliths yield a range of aCO{sub 2}.
Model Checking Coalition Nash Equilibria in MAD Distributed Systems
NASA Astrophysics Data System (ADS)
Mari, Federico; Melatti, Igor; Salvo, Ivano; Tronci, Enrico; Alvisi, Lorenzo; Clement, Allen; Li, Harry
We present two OBDD based model checking algorithms for the verification of Nash equilibria in finite state mechanisms modeling Multiple Administrative Domains (MAD) distributed systems with possibly colluding agents (coalitions) and with possibly faulty or malicious nodes (Byzantine agents). Given a finite state mechanism, a proposed protocol for each agent and the maximum sizes f for Byzantine agents and q for agents collusions, our model checkers return PASS if the proposed protocol is an ɛ-f-q-Nash equilibrium, i.e. no coalition of size up to q may have an interest greater than ɛ in deviating from the proposed protocol when up to f Byzantine agents are present, FAIL otherwise. We implemented our model checking algorithms within the NuSMV model checker: the first one explicitly checks equilibria for each coalition, while the second represents symbolically all coalitions. We present experimental results showing their effectiveness for moderate size mechanisms. For example, we can verify coalition Nash equilibria for mechanisms which corresponding normal form games would have more than 5 ×1021 entries. Moreover, we compare the two approaches, and the explicit algorithm turns out to outperform the symbolic one. To the best of our knowledge, no model checking algorithm for verification of Nash equilibria of mechanisms with coalitions has been previously published.
Melo, Catarina I; Rodrigues, Ana I; Bogel-Łukasik, Rafał; Bogel-Łukasik, Ewa
2012-02-23
Fundamental data on 1,4-dioxaspiro[4.5]decane-2-methanol are scarce. This work presents the foremost systematic data on the solubility of 1,4-dioxaspiro[4.5]decane-2-methanol in sustainable solvents such as water and ionic liquids accompanied by the interpretation of interactions occurring in such binary systems. 1,4-Dioxaspiro[4.5]decane-2-methanol, here called protected glycerol, has been synthesized in order to protect the two hydroxyl groups of glycerol, thus avoiding the formation of side products in a specific process. A series of imidazolium salts accompanied by pyridinium, phosphonium, and ammonium ones with various types of counterions were used in this study. The liquid-liquid and solid-liquid equilibrium measurements in binary systems were carried out by using a dynamic method at atmospheric pressure over the temperature range from 273.00 to 378.30 K or below the boiling point of the solvent. Among all tested sustainable solvents, protected glycerol exhibited limited solubility, with only a few of them in the temperature range studied. The majority of the examined ionic liquids, either hydrophilic or hydrophobic, showed complete miscibility with this monohydroxyol. The Fourier-transform infrared (FTIR) spectroscopy studies of solute and solvents showing a miscibility gap and of their mixtures were performed to obtain insight into major inter- and intramolecular interactions in the investigated systems. Furthermore, the differential scanning calorimetry was used for the first time to determine the melting point, the enthalpy of melting, and the temperature and enthalpy of the solid-solid phase transition of 1-allyl-3-methylimidazolium chloride [Amim][Cl]. The results for the solubility of protected glycerol in sustainable solvents can be used to design future alternative reactions, such as telomerization with protected glycerol in ionic liquids for more specific building blocks and extraction/or separation that involves these mixtures. PMID:22236350
Phase space flow of particles in squeezed states
NASA Technical Reports Server (NTRS)
Ceperley, Peter H.
1994-01-01
The manipulation of noise and uncertainty in squeezed states is governed by the wave nature of the quantum mechanical particles in these states. This paper uses a deterministic model of quantum mechanics in which real guiding waves control the flow of localized particles. This model will be used to examine the phase space flow of particles in typical squeezed states.
Equations of state and phase diagrams of hydrogen isotopes
Urlin, V. D.
2013-11-15
A new form of the semiempirical equation of state proposed for the liquid phase of hydrogen isotopes is based on the assumption that its structure is formed by cells some of which contain hydrogen molecules and others contain hydrogen atoms. The values of parameters in the equations of state of the solid (molecular and atomic) phases as well as of the liquid phase of hydrogen isotopes (protium and deuterium) are determined. Phase diagrams, shock adiabats, isentropes, isotherms, and the electrical conductivity of compressed hydrogen are calculated. Comparison of the results of calculations with available experimental data in a wide pressure range demonstrates satisfactory coincidence.
NASA Astrophysics Data System (ADS)
Steiger, Michael; Linnow, Kirsten; Ehrhardt, Dorothee; Rohde, Mandy
2011-06-01
We report new measurements of equilibrium relative humidities for stable and metastable hydration-dehydration equilibria involving several magnesium sulfates in the MgSO 4· nH 2O series. We also report a comprehensive thermodynamic treatment of the system including solution properties and experimental data from the published literature, i.e. solubilities, heat capacities and additional decomposition humidities. While for some magnesium sulfate hydrates solubility data in the binary system MgSO 4-H 2O are sparse, there is a reasonable database of solubility measurements of these hydrates in the ternary MgCl 2-MgSO 4-H 2O and the quaternary reciprocal Na +-Mg 2+-Cl --SO 42--H 2O systems. To make these data suitable for the determination of solubility products, we parameterized a Pitzer ion interaction model for the calculation of activity coefficients and water activities in mixed solutions of these systems and report the ion interaction parameters for the Na +-Mg 2+-Cl --SO 42--H 2O system. The model predicted solubilities in the reciprocal system are in very good agreement with experimental data. Using all available experimental data and the solution model an updated phase diagram of the MgSO 4-H 2O system covering the whole temperature range from about 170 to 473 K is established. This treatment includes MgSO 4·H 2O (kieserite), MgSO 4·4H 2O (starkeyite), MgSO 4·5H 2O (pentahydrite), MgSO 4·6H 2O (hexahydrite), MgSO 4·7H 2O (epsomite) and MgSO 4·11H 2O (meridianiite). It is shown that only kieserite, hexahydrite, epsomite and meridianiite show fields of stable existence while starkeyite and pentahydrite are always metastable. Due to sluggish kinetics of kieserite formation, however, there is a rather extended field of metastable existence of starkeyite which makes this solid a major product in dehydration reactions. The model predicted behavior of the magnesium sulfates is in excellent agreement with observations reported in the literature under terrestrial
NASA Astrophysics Data System (ADS)
Webb, Gordon; Powell, Roger; McLaren, Sandra
2014-05-01
produced via the sub-solidus breakdown of hydrous minerals (e.g. micas) in starting materials that were effectively 'dry' at ambient conditions. An exception to this behavior was a natural tonalite starting composition that yielded similar melt fractions when compared to the corresponding phase equilibrium models. This result can be explained by the expulsion of water from the tonalitic melt as it crystallised, thereby minimising the water content of bulk rock at the solidus. These results indicate that under typical conditions of crustal melting lower melt fractions may be attainable than previously thought and will have important implications for our understanding of the overall melt - fertility of the crust and the volumes of granitic melt that can be produced during anatexis. Furthermore, the increase in temperature of the MCT will have a significant impact on the strength of crustal rocks during the onset of melting.
Gaussian cloning of coherent states with known phases
Alexanian, Moorad
2006-04-15
The fidelity for cloning coherent states is improved over that provided by optimal Gaussian and non-Gaussian cloners for the subset of coherent states that are prepared with known phases. Gaussian quantum cloning duplicates all coherent states with an optimal fidelity of 2/3. Non-Gaussian cloners give optimal single-clone fidelity for a symmetric 1-to-2 cloner of 0.6826. Coherent states that have known phases can be cloned with a fidelity of 4/5. The latter is realized by a combination of two beam splitters and a four-wave mixer operated in the nonlinear regime, all of which are realized by interaction Hamiltonians that are quadratic in the photon operators. Therefore, the known Gaussian devices for cloning coherent states are extended when cloning coherent states with known phases by considering a nonbalanced beam splitter at the input side of the amplifier.
NASA Astrophysics Data System (ADS)
von Nessi, G. T.; Hole, M. J.; The MAST Team
2014-11-01
We present recent results and technical breakthroughs for the Bayesian inference of tokamak equilibria using force-balance as a prior constraint. Issues surrounding model parameter representation and posterior analysis are discussed and addressed. These points motivate the recent advancements embodied in the Bayesian Equilibrium Analysis and Simulation Tool (BEAST) software being presently utilized to study equilibria on the Mega-Ampere Spherical Tokamak (MAST) experiment in the UK (von Nessi et al 2012 J. Phys. A 46 185501). State-of-the-art results of using BEAST to study MAST equilibria are reviewed, with recent code advancements being systematically presented though out the manuscript.
A model of vapor-liquid equilibria for acid gas-alkanolamine-water systems
Austgen, D.M. Jr.
1989-01-01
A physico-chemical model was developed for representing liquid phase chemical equilibria and vapor-liquid (phase) equilibria of H{sub 2}SCO{sub 2}-alkanolamine-water systems. The equilibrium composition of the liquid phase is determined by minimization of the Gibbs free energy. Activity coefficients are represented with the Electrolyte-NRTL equation treating both long-range electrostatic interactions and short-range binary interactions between liquid phase species. Vapor phase fugacity coefficients are calculated using the Redlich-Kwong-Soave Equation of State. Adjustable parameters of the model, binary interaction parameters and carbamate stability constants, were fitted on published binary system alkanolamine-water and ternary system (H{sub 2}S-alkanolamine-water, CO{sub 2}-alkanolamine-water) VLE data. The Data Regression System of ASPEN PLUS, based upon the Maximum Likelihood Principle, was used to estimate adjustable parameters. Ternary system measurements used in parameter estimation ranged in temperature from 25 to 120{degree}C in alkanolamine concentration from 1 to 5 M, in acid gas loading from 0 to 1.5 moles per mole alkanolamine, and in acid gas partial pressure from 0.1 to 1,000 kPa. Maximum likelihood estimates of ternary system H{sub 2} or CO{sub 2} equilibrium partial pressures and liquid phase concentrations were found to be in good agreement with measurements for aqueous solutions of monoethanolamine (MEA), diethanolamine (DEA), diglycolamine (DGA), and methyldiethanolamine (MDEA) indicating that the model successfully represents ternary system data. The model was extended to represent CO{sub 2} solubility in aqueous mixtures of MDEA with MEA or DEA. The solubility was measured at 40 and 80{degree}C over a wide range of CO{sub 2} partial pressures. These measurements were used to estimate additional binary parameters of the mixed solvent systems.
Solid state phase detector replaces bulky transformer circuit
NASA Technical Reports Server (NTRS)
Moberly, C. L.
1967-01-01
Miniature solid state phase detector using MOSFETs is used in a phase lock loop with a sun-bit detector in an integrated data-link circuit. This replaces bulky transformer circuits. It uses an inverter amplifier, a modulator switch, and a buffer amplifier.
Quantum phase estimation using path-symmetric entangled states
Lee, Su-Yong; Lee, Chang-Woo; Lee, Jaehak; Nha, Hyunchul
2016-01-01
We study the sensitivity of phase estimation using a generic class of path-symmetric entangled states |φ〉|0〉 + |0〉|φ〉, where an arbitrary state |φ〉 occupies one of two modes in quantum superposition. With this generalization, we identify the fundamental limit of phase estimation under energy constraint that is characterized by the photon statistics of the component state |φ〉. We show that quantum Cramer-Rao bound (QCRB) can be indefinitely lowered with super-Poissonianity of the state |φ〉. For possible measurement schemes, we demonstrate that a full photon-counting employing the path-symmetric entangled states achieves the QCRB over the entire range [0, 2π] of unknown phase shift ϕ whereas a parity measurement does so in a certain confined range of ϕ. By introducing a component state of the form , we particularly show that an arbitrarily small QCRB can be achieved even with a finite energy in an ideal situation. This component state also provides the most robust resource against photon loss among considered entangled states over the range of the average input energy Nav > 1. Finally we propose experimental schemes to generate these path-symmetric entangled states for phase estimation. PMID:27457267
Quantum phase estimation using path-symmetric entangled states
NASA Astrophysics Data System (ADS)
Lee, Su-Yong; Lee, Chang-Woo; Lee, Jaehak; Nha, Hyunchul
2016-07-01
We study the sensitivity of phase estimation using a generic class of path-symmetric entangled states |φ>|0> + |0>|φ>, where an arbitrary state |φ> occupies one of two modes in quantum superposition. With this generalization, we identify the fundamental limit of phase estimation under energy constraint that is characterized by the photon statistics of the component state |φ>. We show that quantum Cramer-Rao bound (QCRB) can be indefinitely lowered with super-Poissonianity of the state |φ>. For possible measurement schemes, we demonstrate that a full photon-counting employing the path-symmetric entangled states achieves the QCRB over the entire range [0, 2π] of unknown phase shift ϕ whereas a parity measurement does so in a certain confined range of ϕ. By introducing a component state of the form , we particularly show that an arbitrarily small QCRB can be achieved even with a finite energy in an ideal situation. This component state also provides the most robust resource against photon loss among considered entangled states over the range of the average input energy Nav > 1. Finally we propose experimental schemes to generate these path-symmetric entangled states for phase estimation.
Quantum phase estimation using path-symmetric entangled states.
Lee, Su-Yong; Lee, Chang-Woo; Lee, Jaehak; Nha, Hyunchul
2016-01-01
We study the sensitivity of phase estimation using a generic class of path-symmetric entangled states |φ〉|0〉 + |0〉|φ〉, where an arbitrary state |φ〉 occupies one of two modes in quantum superposition. With this generalization, we identify the fundamental limit of phase estimation under energy constraint that is characterized by the photon statistics of the component state |φ〉. We show that quantum Cramer-Rao bound (QCRB) can be indefinitely lowered with super-Poissonianity of the state |φ〉. For possible measurement schemes, we demonstrate that a full photon-counting employing the path-symmetric entangled states achieves the QCRB over the entire range [0, 2π] of unknown phase shift ϕ whereas a parity measurement does so in a certain confined range of ϕ. By introducing a component state of the form , we particularly show that an arbitrarily small QCRB can be achieved even with a finite energy in an ideal situation. This component state also provides the most robust resource against photon loss among considered entangled states over the range of the average input energy Nav > 1. Finally we propose experimental schemes to generate these path-symmetric entangled states for phase estimation. PMID:27457267
Solid state photomultiplier for astronomy, phase 2
NASA Technical Reports Server (NTRS)
Besser, P. J.; Hays, K. M.; Laviolette, R. A.
1989-01-01
Epitaxial layers with varying donor concentration profiles were grown on silicon substrate wafers using chemical vapor deposition (CVD) techniques, and solid state photomultiplier (SSPM) devices were fabricated from the wafers. Representative detectors were tested in a low background photon flux, low temperature environment to determine the device characteristics for comparison to NASA goals for astronomical applications. The SSPM temperatures varied between 6 and 11 K with background fluxes in the range from less than 5 x 10 to the 6th power to 10 to the 13th power photons/square cm per second at wavelengths of 3.2 and 20 cm. Measured parameters included quantum efficiency, dark count rate and bias current. Temperature for optimal performance is 10 K, the highest ever obtained for SSPMs. The devices exhibit a combination of the lowest dark current and highest quantum efficiency yet achieved. Experimental data were reduced, analyzed and used to generate recommendations for future studies. The background and present status of the microscopic theory of SSPM operation were reviewed and summarized. Present emphasis is on modeling of the avalanche process which is the basis for SSPM operation. Approaches to the solution of the Boltzmann transport equation are described and the treatment of electron scattering mechanisms is presented. The microscopic single-electron transport theory is ready to be implemented for large-scale computations.
Predictive thermochemistry and phase equilibria of slags
NASA Astrophysics Data System (ADS)
Barry, Thomas I.; Dinsdale, Alan T.; Gisby, John A.
1993-04-01
It is well understood that the efficient recovery of values by pyrometallurgical processing of ores requires control of the slag chemistry. In an effort to improve the understanding of slags, a thermodynamic database on subsystems of the CaO-MgO-Fe-O-Al2O3-SiO2 system has been generated through critical assessment of the literature. Data for connecting systems of specific industrial interest are being added. The data can be combined using well-established thermodynamic principles to make calculations on the multicomponent systems of practical interest. Following a description of the calculations, this article illustrates specific applications of thermodynamic modeling to the extraction of copper, nickel, and precious metals; zinc extraction; purification of pig iron; meltdown in nuclear reactors; hot corrosion; and pollution control.
Estimation of Fluid Properties and Phase Equilibria.
ERIC Educational Resources Information Center
Herskowitz, M.
1985-01-01
Describes a course (given to junior/senior students with strong background in thermodynamics and transport phenomena) that covers the theoretical and practical aspects of properties estimation. An outline for the course is included. (JN)
Grain boundary phase equilibria in metallic systems
NASA Astrophysics Data System (ADS)
Deymier, P.; Campos, V.; Evans, H.
1987-08-01
One of the primary objectives of this joint experimental/computational research program on grain boundaries in metals is to reconcile experiments and calculations. Both areas have been so often conducted separately for facility's sake that loss of coherency is the recurrent characteristic of research on internal interfaces. Progress has been made consistent with the original objectives of the proposal both in the theoretical and experimental areas. On the theoretical side, analytical expressions to generate density dependent interatomic potentials in simple metals have been elaborated. Extension of the constant stress molecular dynamics technique to these volume dependent potentials is under way. The molecular dynamics code has been revised to improve its performances on vectorial processors. On the experimental side, an Electron Beam Float-Zone Refiner has been designed and built. The floating zone method has been selected for the preparation of highly pure Al bicrystals as well as bicrystals doped with Mg. The apparatus is currently under testing. Actual simulation of bulk and defected metallic systems and preparation of Al bicrystals of controlled misorientation is anticipated for the near future.
Edge states and phase diagram for graphene under polarized light
Wang, Yi -Xiang; Li, Fuxiang
2016-03-22
In this paper, we investigate the topological phase transitions in graphene under the modulation of circularly polarized light, by analyzing the changes of edge states and its topological structures. A full phase diagram, with several different topological phases, is presented in the parameter space spanned by the driving frequency and light strength. We find that the high-Chern number behavior is very common in the driven system. While the one-photon resonance can create the chiral edge states in the π-gap, the two-photon resonance will induce the counter-propagating edge modes in the zero-energy gap. When the driving light strength is strong, themore » number and even the chirality of the edge states may change in the π-gap. The robustness of the edge states to disorder potential is also examined. We close by discussing the feasibility of experimental proposals.« less
Edge states and phase diagram for graphene under polarized light
NASA Astrophysics Data System (ADS)
Wang, Yi-Xiang; Li, Fuxiang
2016-07-01
In this work, we investigate the topological phase transitions in graphene under the modulation of circularly polarized light, by analyzing the changes of edge states and its topological structures. A full phase diagram, with several different topological phases, is presented in the parameter space spanned by the driving frequency and light strength. We find that the high-Chern number behavior is very common in the driven system. While the one-photon resonance can create the chiral edge states in the π-gap, the two-photon resonance will induce the counter-propagating edge modes in the zero-energy gap. When the driving light strength is strong, the number and even the chirality of the edge states may change in the π-gap. The robustness of the edge states to disorder potential is also examined. We close by discussing the feasibility of experimental proposals.
Reflectivity method for geomechanical equilibria
NASA Astrophysics Data System (ADS)
Kuvshinov, Boris N.
2007-08-01
It is shown that the block LU decomposition of the transfer and scattering matrix convert these matrices into each other. This allows to introduce a generalization of the Kennett reflectivity method, which is applicable to arbitrary systems of linear differential equations. The introduced method is convenient to analyse equilibria, where the governing matrix is degenerate. The resulting algorithm is compact and numerically stable. To illustrate the concept, we consider elastic equilibrium of a layered medium. We also derive closed-form expressions for a quasi-stationary poroelastic case taking into account solid-fluid and electrokinetic coupling.
Persistent chimera states in nonlocally coupled phase oscillators
NASA Astrophysics Data System (ADS)
Suda, Yusuke; Okuda, Koji
2015-12-01
Chimera states in the systems of nonlocally coupled phase oscillators are considered stable in the continuous limit of spatially distributed oscillators. However, it is reported that in the numerical simulations without taking such limit, chimera states are chaotic transient and finally collapse into the completely synchronous solution. In this Rapid Communication, we numerically study chimera states by using the coupling function different from the previous studies and obtain the result that chimera states can be stable even without taking the continuous limit, which we call the persistent chimera state.
Dynamic equilibria in an epidemic model with voluntary vaccinations.
Chen, Frederick H; Cottrell, Allin
2009-07-01
The dynamics of an epidemic model with voluntary vaccinations are studied. Individual vaccination decisions are modelled using an economic/game-theoretic approach: agents in the model decide whether to vaccinate or not by weighing the cost and benefit of vaccination and choose the action that maximizes their net benefit. It is shown that, when vaccine efficacy is low, there are parameter values for which multiple steady-state equilibria and periodic equilibria coexist. When multiplicity of steady states is obtained, which one the population reaches in some cases depends entirely on agents' expectations concerning the future course of an epidemic and not on the initial conditions of the model. (†)Comments and suggestions from anonymous referees of the journal are gratefully acknowledged. This paper is dedicated to the loving memory of Lucy Hauser. PMID:22876938
Approximation of stochastic equilibria for dynamic systems with colored noise
Bashkirtseva, Irina
2015-03-10
We consider nonlinear dynamic systems forced by colored noise. Using first approximation systems, we study dynamics of deviations of stochastic solutions from stable deterministic equilibria. Equations for the stationary second moments of deviations of random states are derived. An application of the elaborated theory to Van der Pol system driven by colored noise is given. A dependence of the dispersion on the time correlation of the colored noise is studied.
Signaling equilibria in sensorimotor interactions.
Leibfried, Felix; Grau-Moya, Jordi; Braun, Daniel A
2015-08-01
Although complex forms of communication like human language are often assumed to have evolved out of more simple forms of sensorimotor signaling, less attention has been devoted to investigate the latter. Here, we study communicative sensorimotor behavior of humans in a two-person joint motor task where each player controls one dimension of a planar motion. We designed this joint task as a game where one player (the sender) possesses private information about a hidden target the other player (the receiver) wants to know about, and where the sender's actions are costly signals that influence the receiver's control strategy. We developed a game-theoretic model within the framework of signaling games to investigate whether subjects' behavior could be adequately described by the corresponding equilibrium solutions. The model predicts both separating and pooling equilibria, in which signaling does and does not occur respectively. We observed both kinds of equilibria in subjects and found that, in line with model predictions, the propensity of signaling decreased with increasing signaling costs and decreasing uncertainty on the part of the receiver. Our study demonstrates that signaling games, which have previously been applied to economic decision-making and animal communication, provide a framework for human signaling behavior arising during sensorimotor interactions in continuous and dynamic environments. PMID:25935748
Cavity State Manipulation Using Photon-Number Selective Phase Gates
NASA Astrophysics Data System (ADS)
Heeres, Reinier W.; Vlastakis, Brian; Holland, Eric; Krastanov, Stefan; Albert, Victor V.; Frunzio, Luigi; Jiang, Liang; Schoelkopf, Robert J.
2015-09-01
The large available Hilbert space and high coherence of cavity resonators make these systems an interesting resource for storing encoded quantum bits. To perform a quantum gate on this encoded information, however, complex nonlinear operations must be applied to the many levels of the oscillator simultaneously. In this work, we introduce the selective number-dependent arbitrary phase (snap) gate, which imparts a different phase to each Fock-state component using an off-resonantly coupled qubit. We show that the snap gate allows control over the quantum phases by correcting the unwanted phase evolution due to the Kerr effect. Furthermore, by combining the snap gate with oscillator displacements, we create a one-photon Fock state with high fidelity. Using just these two controls, one can construct arbitrary unitary operations, offering a scalable route to performing logical manipulations on oscillator-encoded qubits.
NASA Astrophysics Data System (ADS)
Henao, Hector M.; Nexhip, Colin; George-Kennedy, David P.; Hayes, P. C.; Jak, E.
2010-08-01
Copper concentrates and fluxes can contain variable levels of SiO2, CaO, and MgO in addition to main components Cu, Fe, and S. Metal recovery, slag tapping, and furnace wall integrity all are dependent on phase equilibria and other properties of the phases and are functions of slag composition and operational temperature. Optimal control of the slag chemistry in the copper smelting, therefore, is essential for high recovery and productivity; this, in turn, requires detailed knowledge of the slag phase equilibria. The present work provides new phase equilibrium experimental data in the FeO-Fe2O3-SiO2-CaO-MgO-Al2O3 system at oxygen partial pressure of 10-8 atm within the range of temperatures and compositions directly relevant to copper smelting. For the range of conditions relevant to the Kennecott Utah Copper (South Magna, UT) smelting furnace, it was confirmed experimentally that increasing concentrations of MgO or CaO resulted in significant decreases of the tridymite liquidus temperature and in changes in the position of the tridymite liquidus in the direction of higher silica concentration; in contrast, the spinel liquidus temperatures increase significantly with the increase of MgO or CaO. Olivine and clinopyroxene precipitates appeared at high MgO concentrations in the liquid slag. The liquidus temperature in the spinel primary phase field was expressed as a linear function of 1/(wt pctFe/wt pctSiO2), wt pctCaO, wt pctMgO, and wt pctAl2O3. The positions of each of the liquidus points (wt pctFe)/(wt pctSiO2) at a fixed temperatures in the tridymite primary phase field were expressed as linear functions of wt pctCaO, wt pctMgO, and wt pctAl2O3.
Regional Patterns of Cortical Phase Synchrony in the Resting State.
Casimo, Kaitlyn; Darvas, Felix; Wander, Jeremiah; Ko, Andrew; Grabowski, Thomas J; Novotny, Edward; Poliakov, Andrew; Ojemann, Jeffrey G; Weaver, Kurt E
2016-07-01
Synchronized phase estimates between oscillating neuronal signals at the macroscale level reflect coordinated activities between neuronal assemblies. Recent electrophysiological evidence suggests the presence of significant spontaneous phase synchrony within the resting state. The purpose of this study was to investigate phase synchrony, including directional interactions, in resting state subdural electrocorticographic recordings to better characterize patterns of regional phase interactions across the lateral cortical surface during the resting state. We estimated spontaneous phase locking value (PLV) as a measure of functional connectivity, and phase slope index (PSI) as a measure of pseudo-causal phase interactions, across a broad range of canonical frequency bands and the modulation of the amplitude envelope of high gamma (amHG), a band that is believed to best reflect the physiological processes giving rise to the functional magnetic resonance imaging BOLD signal. Long-distance interactions had higher PLVs in slower frequencies (≤theta) than in higher ones (≥beta) with amHG behaving more like slow frequencies, and a general trend of increasing frequency band of significant PLVs when moving across the lateral surface along an anterior-posterior axis. Moreover, there was a strong trend of frontal-to-parietal directional phase synchronization, measured by PSI across multiple frequencies. These findings, which are likely indicative of coordinated and structured spontaneous cortical interactions, are important in the study of time scales and directional nature of resting state functional connectivity, and may ultimately contribute to a better understanding of how spontaneous synchrony is linked to variation in regional architecture across the lateral cortical surface. PMID:27019319
Universal weighted graph state generation with the cross phase modulation
NASA Astrophysics Data System (ADS)
Hu, Jie Ru; Lin, Qing
2016-05-01
We introduce an architecture of cascade CZθ operation for conveniently generating universal weighted graph state. The entanglement bonds between dependent or independent single photons can be created efficiently with only one ancilla single photon. The generation is scalable for universal weighted graph states, including arbitrary two-dimensional or three-dimensional weighted graph states. Moreover, the generation is flexible, including that the controlled phase shift θ between each pair of single photons can be different, the traces of the ancilla single photon walking is not fixed, and the prior entangled states are not required.
Efficient computations of quantum canonical Gibbs state in phase space
NASA Astrophysics Data System (ADS)
Bondar, Denys I.; Campos, Andre G.; Cabrera, Renan; Rabitz, Herschel A.
2016-06-01
The Gibbs canonical state, as a maximum entropy density matrix, represents a quantum system in equilibrium with a thermostat. This state plays an essential role in thermodynamics and serves as the initial condition for nonequilibrium dynamical simulations. We solve a long standing problem for computing the Gibbs state Wigner function with nearly machine accuracy by solving the Bloch equation directly in the phase space. Furthermore, the algorithms are provided yielding high quality Wigner distributions for pure stationary states as well as for Thomas-Fermi and Bose-Einstein distributions. The developed numerical methods furnish a long-sought efficient computation framework for nonequilibrium quantum simulations directly in the Wigner representation.
Emerging single-phase state in small manganite nanodisks.
Shao, Jian; Liu, Hao; Zhang, Kai; Yu, Yang; Yu, Weichao; Lin, Hanxuan; Niu, Jiebin; Du, Kai; Kou, Yunfang; Wei, Wengang; Lan, Fanli; Zhu, Yinyan; Wang, Wenbin; Xiao, Jiang; Yin, Lifeng; Plummer, E W; Shen, Jian
2016-08-16
In complex oxides systems such as manganites, electronic phase separation (EPS), a consequence of strong electronic correlations, dictates the exotic electrical and magnetic properties of these materials. A fundamental yet unresolved issue is how EPS responds to spatial confinement; will EPS just scale with size of an object, or will the one of the phases be pinned? Understanding this behavior is critical for future oxides electronics and spintronics because scaling down of the system is unavoidable for these applications. In this work, we use La0.325Pr0.3Ca0.375MnO3 (LPCMO) single crystalline disks to study the effect of spatial confinement on EPS. The EPS state featuring coexistence of ferromagnetic metallic and charge order insulating phases appears to be the low-temperature ground state in bulk, thin films, and large disks, a previously unidentified ground state (i.e., a single ferromagnetic phase state emerges in smaller disks). The critical size is between 500 nm and 800 nm, which is similar to the characteristic length scale of EPS in the LPCMO system. The ability to create a pure ferromagnetic phase in manganite nanodisks is highly desirable for spintronic applications. PMID:27482108
Emerging single-phase state in small manganite nanodisks
Shao, Jian; Liu, Hao; Zhang, Kai; Yu, Yang; Yu, Weichao; Lin, Hanxuan; Niu, Jiebin; Du, Kai; Kou, Yunfang; Wei, Wengang; Lan, Fanli; Zhu, Yinyan; Wang, Wenbin; Xiao, Jiang; Yin, Lifeng; Plummer, E. W.; Shen, Jian
2016-01-01
In complex oxides systems such as manganites, electronic phase separation (EPS), a consequence of strong electronic correlations, dictates the exotic electrical and magnetic properties of these materials. A fundamental yet unresolved issue is how EPS responds to spatial confinement; will EPS just scale with size of an object, or will the one of the phases be pinned? Understanding this behavior is critical for future oxides electronics and spintronics because scaling down of the system is unavoidable for these applications. In this work, we use La0.325Pr0.3Ca0.375MnO3 (LPCMO) single crystalline disks to study the effect of spatial confinement on EPS. The EPS state featuring coexistence of ferromagnetic metallic and charge order insulating phases appears to be the low-temperature ground state in bulk, thin films, and large disks, a previously unidentified ground state (i.e., a single ferromagnetic phase state emerges in smaller disks). The critical size is between 500 nm and 800 nm, which is similar to the characteristic length scale of EPS in the LPCMO system. The ability to create a pure ferromagnetic phase in manganite nanodisks is highly desirable for spintronic applications. PMID:27482108
Doorway states in the random-phase approximation
De Pace, A.; Molinari, A.; Weidenmüller, H.A.
2014-12-15
By coupling a doorway state to a sea of random background states, we develop the theory of doorway states in the framework of the random-phase approximation (RPA). Because of the symmetry of the RPA equations, that theory is radically different from the standard description of doorway states in the shell model. We derive the Pastur equation in the limit of large matrix dimension and show that the results agree with those of matrix diagonalization in large spaces. The complexity of the Pastur equation does not allow for an analytical approach that would approximately describe the doorway state. Our numerical results display unexpected features: The coupling of the doorway state with states of opposite energy leads to strong mutual attraction.
Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems.
Ceotto, Michele; Ayton, Gary S; Voth, Gregory A
2008-04-01
An extension of superposition state molecular dynamics (SSMD) [Venkatnathan and Voth J. Chem. Theory Comput. 2005, 1, 36] is presented with the goal to accelerate timescales and enable the study of "long-time" phenomena for condensed phase systems. It does not require any a priori knowledge about final and transition state configurations, or specific topologies. The system is induced to explore new configurations by virtue of a fictitious (free-particle-like) accelerating potential. The acceleration method can be applied to all degrees of freedom in the system and can be applied to condensed phases and fluids. PMID:26620930
Vapor-Liquid Equilibria Using the Gibbs Energy and the Common Tangent Plane Criterion
ERIC Educational Resources Information Center
Olaya, Maria del Mar; Reyes-Labarta, Juan A.; Serrano, Maria Dolores; Marcilla, Antonio
2010-01-01
Phase thermodynamics is often perceived as a difficult subject with which many students never become fully comfortable. The Gibbsian geometrical framework can help students to gain a better understanding of phase equilibria. An exercise to interpret the vapor-liquid equilibrium of a binary azeotropic mixture, using the equilibrium condition based…
Vlasov tokamak equilibria with shearad toroidal flow and anisotropic pressure
NASA Astrophysics Data System (ADS)
Throumoulopoulos, George; Kuiroukidis, Apostolos; Tasso, Henri
2015-11-01
By choosing appropriate deformed Maxwellian ion and electron distribution functions depending on the two particle constants of motion, i.e. the energy and toroidal angular momentum, we reduce the Vlasov axisymmetric equilibrium problem for quasineutral plasmas to a transcendental Grad-Shafranov-like equation. This equation is then solved numerically under the Dirichlet boundary condition for an analytically prescribed boundary possessing a lower X-point to construct tokamak equilibria with toroidal sheared ion flow and anisotropic pressure. Depending on the deformation of the distribution functions these steady states can have toroidal current densities either peaked on the magnetic axis or hollow. These two kinds of equilibria may be regarded as a bifurcation in connection with symmetry properties of the distribution functions on the magnetic axis. This work has received funding from (a) the National Programme for the Controlled Thermonuclear Fusion, Hellenic Republic, (b) Euratom research and training programme 2014-2018 under grant agreement No 633053.
Vlasov tokamak equilibria with sheared toroidal flow and anisotropic pressure
Kuiroukidis, Ap; Throumoulopoulos, G. N.; Tasso, H.
2015-08-15
By choosing appropriate deformed Maxwellian ion and electron distribution functions depending on the two particle constants of motion, i.e., the energy and toroidal angular momentum, we reduce the Vlasov axisymmetric equilibrium problem for quasineutral plasmas to a transcendental Grad-Shafranov-like equation. This equation is then solved numerically under the Dirichlet boundary condition for an analytically prescribed boundary possessing a lower X-point to construct tokamak equilibria with toroidal sheared ion flow and anisotropic pressure. Depending on the deformation of the distribution functions, these steady states can have toroidal current densities either peaked on the magnetic axis or hollow. These two kinds of equilibria may be regarded as a bifurcation in connection with symmetry properties of the distribution functions on the magnetic axis.
Absorbing-state phase transitions with extremal dynamics
NASA Astrophysics Data System (ADS)
Dickman, Ronald; Garcia, Guilherme J. M.
2005-06-01
Extremal dynamics represents a path to self-organized criticality in which the order parameter is tuned to a value of zero. The order parameter is associated with a phase transition to an absorbing state. Given a process that exhibits a phase transition to an absorbing state, we define an “extremal absorbing” process, providing the link to the associated extremal (nonabsorbing) process. Stationary properties of the latter correspond to those at the absorbing-state phase transition in the former. Studying the absorbing version of an extremal dynamics model allows to determine certain critical exponents that are not otherwise accessible. In the case of the Bak-Sneppen (BS) model, the absorbing version is closely related to the “ f -avalanche” introduced by Paczuski, Maslov, and Bak [Phys. Rev. E 53, 414 (1996)], or, in spreading simulations to the “BS branching process” also studied by these authors. The corresponding nonextremal process belongs to the directed percolation universality class. We revisit the absorbing BS model, obtaining refined estimates for the threshold and critical exponents in one dimension. We also study an extremal version of the usual contact process, using mean-field theory and simulation. The extremal condition slows the spread of activity and modifies the critical behavior radically, defining an “extremal directed percolation” universality class of absorbing-state phase transitions. Asymmetric updating is a relevant perturbation for this class, even though it is irrelevant for the corresponding nonextremal class.
Hydrogen bond symmetrization and equation of state of phase D
Hushur, Anwar; Manghnani, Murli H.; Smyth, Joseph R.; Williams, Quentin; Hellebrand, Eric; Lonappan, Dayana; Ye, Yu; Dera, Przemyslaw; Frost, Daniel J.
2012-10-09
We have synthesized phase D at 24 GPa and at temperatures of 1250-1100 C in a multianvil press under conditions of high silica activity. The compressibility of this high-silica-activity phase D (Mg{sub 1.0}Si{sub 1.7}H{sub 3.0}O{sub 6}) has been measured up to 55.8 GPa at ambient temperature by powder X-ray diffraction. The volume (V) decreases smoothly with increasing pressure up to 40 GPa, consistent with the results reported in earlier studies. However, a kink is observed in the trend of V versus pressure above {approx}40 GPa, reflecting a change in the compression behavior. The data to 30 GPa fit well to a third-order Birch-Murnaghan equation of state (EoS), yielding V{sub o} = 85.1 {+-} 0.2 {angstrom}{sup 3}; K{sub o} = 167.9 {+-} 8.6 GPa; and K{prime}{sub o} = 4.3 {+-} 0.5, similar to results for Fe-Al-free phase D reported by Frost and Fei (1999). However, these parameters are larger than those reported for Fe-Al-bearing phase D and for Fe-Al-free phase D. The abnormal volume change in this study may be attributed to the reported hydrogen bond symmetrization in phase D. Fitting a third-order Birch-Murnaghan EoS to the data below 30 GPa yields a bulk modulus K{sub o} = 173 (2) GPa for the hydrogen-off-centered (HOC) phase and K{sub o} = 212 (15) GPa for the data above 40 GPa for the hydrogen-centered (HC) phase, assuming K{prime}{sub o} is 4. The calculated bulk modulus K{sub o} of the HC phase is 18% larger than the bulk modulus K{sub o} of the HOC phase.
Strain glass state as the boundary of two phase transitions
NASA Astrophysics Data System (ADS)
Zhou, Zhijian; Cui, Jian; Ren, Xiaobing
2015-08-01
A strain glass state was found to be located between B2-B19’ (cubic to monoclinic) phase transition and B2-R (cubic to rhombohedral) phase transition in Ti49Ni51 alloys after aging process. After a short time aging, strong strain glass transition was observed, because the size of the precipitates is small, which means the strain field induced by the precipitates is isotropic and point-defect-like, and the distribution of the precipitates is random. After a long time aging, the average size of the precipitates increases. The strong strain field induced by the precipitates around them forces the symmetry of the matrix materials to conform to the symmetry of the crystalline structure of the precipitates, which results in the new phase transition. The experiment shows that there exists no well-defined boundary in the evolution from the strain glass transition to the new phase transition. Due to its generality, this glass mediated phase transition divergence scheme can be applied to other proper material systems to induce a more important new phase transition path, which can be useful in the field of phase transition engineering.
Strain glass state as the boundary of two phase transitions.
Zhou, Zhijian; Cui, Jian; Ren, Xiaobing
2015-01-01
A strain glass state was found to be located between B2-B19' (cubic to monoclinic) phase transition and B2-R (cubic to rhombohedral) phase transition in Ti49Ni51 alloys after aging process. After a short time aging, strong strain glass transition was observed, because the size of the precipitates is small, which means the strain field induced by the precipitates is isotropic and point-defect-like, and the distribution of the precipitates is random. After a long time aging, the average size of the precipitates increases. The strong strain field induced by the precipitates around them forces the symmetry of the matrix materials to conform to the symmetry of the crystalline structure of the precipitates, which results in the new phase transition. The experiment shows that there exists no well-defined boundary in the evolution from the strain glass transition to the new phase transition. Due to its generality, this glass mediated phase transition divergence scheme can be applied to other proper material systems to induce a more important new phase transition path, which can be useful in the field of phase transition engineering. PMID:26307500
Phase diagram of the ground states of DNA condensates.
Hoang, Trinh X; Trinh, Hoa Lan; Giacometti, Achille; Podgornik, Rudolf; Banavar, Jayanth R; Maritan, Amos
2015-12-01
The phase diagram of the ground states of DNA in a bad solvent is studied for a semiflexible polymer model with a generalized local elastic bending potential characterized by a nonlinearity parameter x and effective self-attraction promoting compaction. x=1 corresponds to the wormlike chain model. Surprisingly, the phase diagram as well as the transition lines between the ground states are found to be a function of x. The model provides a simple explanation for the results of prior experimental and computational studies and makes predictions for the specific geometries of the ground states. The results underscore the impact of the form of the microscopic bending energy at macroscopic observable scales. PMID:26764619
All solid-state SBS phase conjugate mirror
Dane, C.B.; Hackel, L.A.
1999-03-09
A stimulated Brillouin scattering (SBS) phase conjugate laser mirror uses a solid-state nonlinear gain medium instead of the conventional liquid or high pressure gas medium. The concept has been effectively demonstrated using common optical-grade fused silica. An energy threshold of 2.5 mJ and a slope efficiency of over 90% were achieved, resulting in an overall energy reflectivity of >80% for 15 ns, 1 um laser pulses. The use of solid-state materials is enabled by a multi-pass resonant architecture which suppresses transient fluctuations that would otherwise result in damage to the SBS medium. This all solid state phase conjugator is safer, more reliable, and more easily manufactured than prior art designs. It allows nonlinear wavefront correction to be implemented in industrial and defense laser systems whose operating environments would preclude the introduction of potentially hazardous liquids or high pressure gases. 8 figs.
All solid-state SBS phase conjugate mirror
Dane, Clifford B.; Hackel, Lloyd A.
1999-01-01
A stimulated Brillouin scattering (SBS) phase conjugate laser mirror uses a solid-state nonlinear gain medium instead of the conventional liquid or high pressure gas medium. The concept has been effectively demonstrated using common optical-grade fused silica. An energy threshold of 2.5 mJ and a slope efficiency of over 90% were achieved, resulting in an overall energy reflectivity of >80% for 15 ns, 1 um laser pulses. The use of solid-state materials is enabled by a multi-pass resonant architecture which suppresses transient fluctuations that would otherwise result in damage to the SBS medium. This all solid state phase conjugator is safer, more reliable, and more easily manufactured than prior art designs. It allows nonlinear wavefront correction to be implemented in industrial and defense laser systems whose operating environments would preclude the introduction of potentially hazardous liquids or high pressure gases.
Symmetry transforms for ideal magnetohydrodynamics equilibria.
Bogoyavlenskij, Oleg I
2002-11-01
A method for constructing ideal magnetohydrodynamics (MHD) equilibria is introduced. The method consists of the application of symmetry transforms to any known MHD equilibrium [ O. I. Bogoyavlenskij, Phys. Rev. E. 62, 8616, (2000)]. The transforms break the geometrical symmetries of the field-aligned solutions and produce continuous families of the nonsymmetric MHD equilibria. The method of symmetry transforms also allows to obtain MHD equilibria with current sheets and exact solutions with noncollinear vector fields B and V. A model of the nonsymmetric astrophysical jets outside of their accretion disks is developed. The total magnetic and kinetic energy of the jet is finite in any layer c(1)
Semiempirical multi-phase Equation of state of Al
NASA Astrophysics Data System (ADS)
Zhang, Gongmu; Liu, Hai-Feng
2014-03-01
Equation of state (EOS) is the fundamental characteristic of matter determining its thermodynamic properties over a wide range of the phase diagram. EOS are based on a three-term Helmholtz free energy, given as a function of the specific volume V and temperature T. Semiempirical EOS use with great efficiency results obtained by theories and experimental data. Al serves as a standard material for high pressure region ,the EOS for this metal need to be especially exact and reliable. We construct the EOS for Al can describe the phase solid, liquid and gas, it agrees with IEX and DAC experiment data and the other theories data well.
Quantum Hall States and Phase Diagram of Bilayer Graphene
NASA Astrophysics Data System (ADS)
Jia, Junji
2013-03-01
The quantum Hall states of bilayer graphene for filling factor ν from 0 to 4 are investigated using lowest Landau level approximation. A critical line in the E⊥B plane for both the ν = 0 and 1 case is found. This line separates the (partially) spin polarized and (partially) layer polarized phases in the ν = 0 (1) case. The gaps for all ν are found to scale linearly with B. The existence of phase separation line, the linearity of the gaps, and the hierarchy for gaps of different ν agree well with experiments.
Dispersion cancellation with phase-sensitive Gaussian-state light
Shapiro, Jeffrey H.
2010-02-15
Franson's paradigm for nonlocal dispersion cancellation [J. D. Franson, Phys. Rev. A 45, 3126 (1992)] is studied using two kinds of jointly Gaussian-state signal and reference beams with phase-sensitive cross correlations. The first joint signal-reference state is nonclassical, with a phase-sensitive cross correlation that is at the ultimate quantum-mechanical limit. It models the outputs obtained from continuous-wave spontaneous parametric down-conversion. The second joint signal-reference state is classical--it has a proper P representation--with a phase-sensitive cross correlation that is at the limit set by classical physics. Using these states we show that a version of Franson's nonlocal dispersion cancellation configuration has essentially identical quantum and classical explanations except for the contrast obtained, which is much higher in the quantum case than it is in the classical case. This work bears on Franson's recent article [J. D. Franson, Phys. Rev. A 80, 032119 (2009)], which asserts that there is no classical explanation for all the features seen in quantum nonlocal dispersion cancellation.
State Legislation: Emerging Trends Reflected in the State Phase 1 Race to The Top Applications
ERIC Educational Resources Information Center
Learning Point Associates, 2010
2010-01-01
Through the American Recovery and Reinvestment Act (ARRA) of 2009, a significant amount of funding has been targeted to improve state and local education systems. The Race to the Top Fund in particular is providing $4.35 billion in competitive grants for states. The U.S. Department of Education designated two phases for the Race to the Top grant…
Solid State NMR Studies of the Aluminum Hydride Phases
NASA Technical Reports Server (NTRS)
Hwang, Son-Jong; Bowman, R. C., Jr.; Graetz, Jason; Reilly, J. J.
2006-01-01
Several solid state NMR techniques including magic-angle-spinning (MAS) and multiple-quantum (MQ) MAS experiments have been used to characterize various AlH3 samples. MAS-NMR spectra for the 1H and 27Al nuclei have been obtained on a variety of AlH3 samples that include the (beta)- and (gamma)- phases as well as the most stable (alpha)-phase. While the dominant components in these NMR spectra correspond to the aluminum hydride phases, other species were found that include Al metal, molecular hydrogen (H2), as well as peaks that can be assigned to Al-O species in different configurations. The occurrence and concentration of these extraneous components are dependent upon the initial AlH3 phase composition and preparation procedures. Both the (beta)-AlH3 and (gamma)-AlH3 phases were found to generate substantial amounts of Al metal when the materials were stored at room temperature while the (alpha)-phase materials do not exhibit these changes.
Three-state selective population of dressed states via generalized spectral phase-step modulation
Wollenhaupt, Matthias; Bayer, Tim; Baumert, Thomas; Vitanov, Nikolay V.
2010-05-15
We present a joint experimental and theoretical study of selective population of dressed states (SPODS) in a three-level system. Control is exerted by shaped intense femtosecond laser pulses generated by a generalized spectral phase-step modulation function. We show that both control parameters (i.e., the phase-step amplitude and position) can be used to switch population among each three dressed states with high selectivity. The dynamics of the system, and hence the resulting photoelectron signal is studied theoretically by analyzing the time evolution of the adiabatic dressed-state energies and populations.
Phase State and Dynamics of Fluids in Mesoporous Solids
NASA Astrophysics Data System (ADS)
Valiullin, Rustem
2011-03-01
Fundamental understanding of the correlations between the phase state and dynamics of fluids confined to mesoporous solids is an important prerequisite for their optimal use in practical applications. The present contribution describes some recent progress in the exploration of such interrelations using nuclear magnetic resonance. In particular, transport properties of fluids during gas-liquid, solid-liquid and liquid-liquid transitions occurring in pore spaces of mesoporous solids are discussed and are shown to bear strong correlations. From the results presented it will, in particular, become evident that molecular diffusivity is a sensitive microscopic parameter not only to the thermodynamic state of the system, but also the history of its preparation.
Large number of endemic equilibria for disease transmission models in patchy environment.
Knipl, D H; Röst, G
2014-12-01
We show that disease transmission models in a spatially heterogeneous environment can have a large number of coexisting endemic equilibria. A general compartmental model is considered to describe the spread of an infectious disease in a population distributed over several patches. For disconnected regions, many boundary equilibria may exist with mixed disease free and endemic components, but these steady states usually disappear in the presence of spatial dispersal. However, if backward bifurcations can occur in the regions, some partially endemic equilibria of the disconnected system move into the interior of the nonnegative cone and persist with the introduction of mobility between the patches. We provide a mathematical procedure that precisely describes in terms of the local reproduction numbers and the connectivity network of the patches, whether a steady state of the disconnected system is preserved or ceases to exist for low volumes of travel. Our results are illustrated on a patchy HIV transmission model with subthreshold endemic equilibria and backward bifurcation. We demonstrate the rich dynamical behavior (i.e., creation and destruction of steady states) and the presence of multiple stable endemic equilibria for various connection networks. PMID:25223233
Phenomena of solid state grain boundaries phase transition in technology
NASA Astrophysics Data System (ADS)
Minaev, Y. A.
2015-03-01
The results of study the phenomenon, discovered by author (1971), of the phase transition of grain boundary by the formation of two-dimensional liquid or quasi-liquid films have been done. The described phenomena of the first order phase transition (two-dimensional melting) at temperatures 0.6 - 0.9 TS0 (of the solid state melting point) is a fundamental property of solid crystalline materials, which has allowed to revise radically scientific representations about a solid state of substance. Using the mathematical tools of the film thermodynamics it has been obtained the generalized equation of Clausius - Clapeyron type for two-dimensional phase transition. The generalized equation has been used for calculating grain boundary phase transition temperature TSf of any metal, which value lies in the range of (0.55…0.86) TS0. Based on these works conclusions the develop strategies for effective forming of coatings (by thermo-chemical processing) on surface layers of functional alloys and hard metals have been made. The short overview of the results of some graded alloys characterization has been done.
Phenomena of solid state grain boundaries phase transition in technology
Minaev, Y. A.
2015-03-30
The results of study the phenomenon, discovered by author (1971), of the phase transition of grain boundary by the formation of two-dimensional liquid or quasi-liquid films have been done. The described phenomena of the first order phase transition (two-dimensional melting) at temperatures 0.6 – 0.9 T{sub S0} (of the solid state melting point) is a fundamental property of solid crystalline materials, which has allowed to revise radically scientific representations about a solid state of substance. Using the mathematical tools of the film thermodynamics it has been obtained the generalized equation of Clausius - Clapeyron type for two-dimensional phase transition. The generalized equation has been used for calculating grain boundary phase transition temperature T{sub Sf} of any metal, which value lies in the range of (0.55…0.86) T{sub S0}. Based on these works conclusions the develop strategies for effective forming of coatings (by thermo-chemical processing) on surface layers of functional alloys and hard metals have been made. The short overview of the results of some graded alloys characterization has been done.
NASA Astrophysics Data System (ADS)
Hoover, R. H.; Foustoukos, D.
2010-12-01
Nickel-bearing minerals commonly found in altered abyssal peridotites have been shown to be important catalysts for abiogenic formation of hydrocarbons in ultramafic-hosted hydrothermal systems (e.g. awaruite, pentlandite). Recent theoretical studies on the relative stability of these phases suggest that extremely low f O2 conditions are needed to allow formation of Ni-Fe alloys and sulfides at elevated temperatures and pressures. However, such redox conditions have never been established during hydrothermal experiments involving peridotite alteration, especially at conditions that promote ferric iron partitioning into secondary alteration phases (e.g. brucite, serpentine) and limit the extent of H2(aq) generation through magnetite formation (200°C-400°C). Thus, there is a strong disagreement on the stability of Ni-bearing minerals between petrological observations in altered peridotites and theoretical models. In addition, there is a complete lack of any experimental data on the stability of awaruite (Ni3Fe) coexisting with pentlandite (Fe4.5Ni4.5S8), heazlewoodite (Ni3S2) and magnetite (Fe3O4) at conditions reflecting serpentinization processes in the subseafloor reaction zones of ultramafic-hosted systems. Thus, a series of hydrothermal experiments has been conducted involving, magnetite, heazlewoodite, pentlandite, awaruite and a composite of native Ni, Fe (80:20) coexisting with a 3.2 wt% NaCl aqueous solution at 200°C to 400°C at 500 bars. To establish phase relations as a function of redox conditions, fluid samples were analyzed for dissolved H2(aq) and H2S(aq) by gas chromatography while the chemical composition of final solid products was retrieved by SEM/EDS. Results support formation of awaruite at redox conditions significantly less reducing than those predicted by theoretical phase equilibria models. For example, in experiments conducted at 400°C-500 bars utilizing the Ni:Fe-heazlewoodite-magnetite mineral assemblage, synthesis of awaruite is
Solution equilibria of deferoxamine amides.
Ihnat, Peter M; Vennerstrom, Jonathan L; Robinson, Dennis H
2002-07-01
The physico-chemical solution properties of deferoxamine were modified by acylating the terminal amino group with short-chain aliphatic, succinic, and methylsulphonic moieties. The analog iron(III)-binding constants and stabilities under physiological conditions were determined to confirm that the iron binding ability of the parent molecule was retained following modification. The proton dissociation constants of the lipophilic deferoxamine analogs were determined by potentiometric titration and nonlinear least-squares analysis. However, because the iron(III) binding complex is fully formed below pH 2, the metal-ligand equilibria could not be studied using potentiometric methods. The iron binding constants of the deferoxamine analogs were determined by spectrophotometrically following the proton-dependent exchange of iron with EDTA in the pH range of 4.0 to 6.5 and solving mass balance equations. The proton-dissociation constants and the iron binding constants of the lipophilic deferoxamine analogs were comparable to those of deferoxamine. However, at physiological conditions, the iron-binding complex of the most lipophilic butylamide derivative was slightly less stable and the succinamide derivative complex was slightly more stable. Like deferoxamine, the hydroxamate groups of the analogs were unhindered and free to form a 1:1 coordination complex with iron(III). Consequently, changes in aqueous solvation, conformation, and steric interference, imparted by the modifications at the terminal amino group of deferoxamine, may have affected the stabilities of the iron(III) complex and the efficiency of iron binding. PMID:12115836
Phase sensitivity in deformed-state superposition considering nonlinear phase shifts
NASA Astrophysics Data System (ADS)
Berrada, K.
2016-07-01
We study the problem of the phase estimation for the deformation-state superposition (DSS) under perfect and lossy (due to a dissipative interaction of DSS with their environment) regimes. The study is also devoted to the phase enhancement of the quantum states resulting from a generalized non-linearity of the phase shifts, both without and with losses. We find that such a kind of superposition can give the smallest variance in the phase parameter in comparison with usual Schrödinger cat states in different order of non-linearity even if for a larger average number of photons. Due to the significance of how a system is quantum correlated with its environment in the construction of a scalable quantum computer, the entanglement between the DSS and its environment is investigated during the dissipation. We show that partial entanglement trapping occurs during the dynamics depending on the kind of deformation and mean photon number. These features make the DSS with a larger average number of photons a good candidate for implementation of schemes of quantum optics and information with high precision.
NASA Astrophysics Data System (ADS)
Bothe, James Vincent, Jr.
This thesis explores three aqueous-based systems that have importance in the area of waste-management: (1) CaO-Alsb2Osb3-Bsb2Osb3-Hsb2O, (2) CaO-PbO-Psb2Osb5-Hsb2O and (3) CaO-Assb2Osb5-Hsb2O. More specifically, the objective of this research is to identify various precipitated compounds that can effectively immobilize certain elements that either directly or indirectly have an adverse effect on the environment. In the first quaternary system, CaO-Alsb2Osb3-Bsb2Osb3-Hsb2O, boron is the element desired to be ``fixed'' because ``free'' boron is the cause of delayed hardening in cement paste intended for the encapsulation of nuclear waste. Soluble boron also causes the cement paste to prematurely set, a phenomenon called ``flash-set.'' Isothermal calorimetry was used to track the progress of tricalcium aluminate hydration in the presence of boric acid and Ca(OH)sb2 and revealed the presence of a pronounced induction period, the length of which varied with both temperature and boric acid concentration. It was determined that a diffusion barrier, most likely an amorphous calcium borate, deposited onto the active anhydrous tricalcium aluminate grains inhibiting further hydration. Also, under certain conditions, the precipitation of crystalline 4CaO{*}Alsb2Osb3{*}1/2Bsb2Osb3{*}12Hsb2O may be responsible for the observed flash-set due to its flat, plate-like morphology. Another quaternary hydrate, 6CaO{*}Alsb2Osb3{*}2Bsb2Osb3{*}39Hsb2O (boro-ettringite) was also synthesized during this research and crystallized as hexagonal prisms. In contrast to the fast crystallization of 4CaO{*}Alsb2Osb3{*}1/2Bsb2Osb3{*}12Hsb2O, boro-ettringite was observed to form slowly and in stages with the precipitation of the transient phase CaO-Bsb2Osb3{*}6Hsb2O preceding it. Further investigation of these two hydrates lead to the construction of a quaternary phase diagram and to the determination of their solubility products (pKsp = -logKsp), which were determined to be 44.23 for boro
Partially coherent twisted states in arrays of coupled phase oscillators
Omel'chenko, Oleh E.; Wolfrum, Matthias; Laing, Carlo R.
2014-06-15
We consider a one-dimensional array of phase oscillators with non-local coupling and a Lorentzian distribution of natural frequencies. The primary objects of interest are partially coherent states that are uniformly “twisted” in space. To analyze these, we take the continuum limit, perform an Ott/Antonsen reduction, integrate over the natural frequencies, and study the resulting spatio-temporal system on an unbounded domain. We show that these twisted states and their stability can be calculated explicitly. We find that stable twisted states with different wave numbers appear for increasing coupling strength in the well-known Eckhaus scenario. Simulations of finite arrays of oscillators show good agreement with results of the analysis of the infinite system.
Dimensionless Equation of State to Predict Microemulsion Phase Behavior.
Ghosh, Soumyadeep; Johns, Russell T
2016-09-01
Prediction of microemulsion phase behavior for changing state variables is critical to formulation design of surfactant-oil-brine (SOB) systems. SOB systems find applications in various chemical and petroleum processes, including enhanced oil recovery. A dimensional equation-of-state (EoS) was recently presented by Ghosh and Johns1 that relied on estimation of the surfactant tail length and surface area. We give an algorithm for flash calculations for estimation of three-phase Winsor regions that is more robust, simpler, and noniterative by making the equations dimensionless so that estimates of tail length and surface area are no longer needed. We predict phase behavior as a function temperature, pressure, volume, salinity, oil type, oil-water ratio, and surfactant/alcohol concentration. The dimensionless EoS is based on coupling the HLD-NAC (Hydrophilic Lipophilic Difference-Net Average Curvature) equations with new relationships between optimum salinity and solubility. An updated HLD expression that includes pressure is also used to complete the state description. A significant advantage of the dimensionless form of the EoS over the dimensional version is that salinity scans are tuned based only on one parameter, the interfacial volume ratio. Further, stability conditions are developed in a simplified way to predict whether an overall compositions lies within the single, two-, or three-phase regions. Important new microemulsion relationships are also found, the most important of which is that optimum solubilization ratio is equal to the harmonic mean of the oil and water solubilization ratios in the type III region. Thus, only one experimental measurement is needed in the three-phase zone to estimate the optimum solubilization ratio, a result which can aid experimental design and improve estimates of optimum from noisy data. Predictions with changing state variables are illustrated by comparison to experimental data using standard diagrams including a new type
Equation of state and phase diagram of FeO
Fischer, Rebecca A.; Campbell, Andrew J.; Shofner, Gregory A.; Lord, Oliver T.; Dera, Przemyslaw; Prakapenka, Vitali B.
2012-04-11
Wuestite, Fe{sub 1-x}O, is an important component in the mineralogy of Earth's lower mantle and may also be a component in the core. Therefore the high pressure, high temperature behavior of FeO, including its phase diagram and equation of state, is essential knowledge for understanding the properties and evolution of Earth's deep interior. We performed X-ray diffraction measurements using a laser-heated diamond anvil cell to achieve simultaneous high pressures and temperatures. Wuestite was mixed with iron metal, which served as our pressure standard, under the assumption that negligible oxygen dissolved into the iron. Our data show a positive slope for the subsolidus phase boundary between the B1 and B8 structures, indicating that the B1 phase is stable at the P-T conditions of the lower mantle and core. We have determined the thermal equation of state of B1 FeO to 156 GPa and 3100 K, finding an isothermal bulk modulus K{sub 0} = 149.4 {+-} 1.0 GPa and its pressure derivative K'{sub 0} = 3.60 {+-} 0.4. This implies that 7.7 {+-} 1.1 wt.% oxygen is required in the outer core to match the seismologically-determined density, under the simplifying assumption of a purely Fe-O outer core.
Swollen lamellar phases confined in capillarylike pores
NASA Astrophysics Data System (ADS)
Tasinkevych, M.; Ciach, A.
2005-12-01
Structure and mechanical properties of swollen lamellar phases confined in square-base pipes are studied in a mesoscopic lattice model for oil-water-surfactant mixtures. Structure depends crucially on a thermodynamic state and is quite different far and close to the coexistence with a uniform phase. Lamellar domains with different orientations of lamellas are formed in most cases, and the mechanics is determined mainly by domain-wall energies. Shift of phase equilibria in square-base pipes compared to the bulk is just opposite to the shift in slits. We find capillary delamellarization for short-period and for swollen phases, for hydrophilic and for neutral external surfaces.
Semiempirical multi-phase Equation of state of Al
NASA Astrophysics Data System (ADS)
Zhang, Gongmu; Liu, Haifeng; Zhao, Yanhong; Iapcm Eos Team
2013-06-01
Equation of state(EOS) is the fundamental characteristic of matter determining its thermodynamic properties over a wide range of the phase diagram. EOS are based on a three-term Helmholtz free energy, given as a function of the specific volume V and temperature T. Semiempirical EOS use with great efficiency results obtained by theories and experimental data. Al serves as a standard material for high pressure region, the EOS for this metal need to be especially exact and reliable. We construct the EOS for Al can describe the phase solid, liquid and gas, it agrees with IEX and DAC experiment data and the other theories data well. This research is supported by the Science and Technology Development Foundation of Chinese Academy of Engineering Physics (Grant No. 2010A0101001).
Parameter estimation of qubit states with unknown phase parameter
NASA Astrophysics Data System (ADS)
Suzuki, Jun
2015-02-01
We discuss a problem of parameter estimation for quantum two-level system, qubit system, in presence of unknown phase parameter. We analyze trade-off relations for mean square errors (MSEs) when estimating relevant parameters with separable measurements based on known precision bounds; the symmetric logarithmic derivative (SLD) Cramér-Rao (CR) bound and Hayashi-Gill-Massar (HGM) bound. We investigate the optimal measurement which attains the HGM bound and discuss its properties. We show that the HGM bound for relevant parameters can be attained asymptotically by using some fraction of given n quantum states to estimate the phase parameter. We also discuss the Holevo bound which can be attained asymptotically by a collective measurement.
Steady-state phase error for a phase-locked loop subjected to periodic Doppler inputs
NASA Technical Reports Server (NTRS)
Chen, C.-C.; Win, M. Z.
1991-01-01
The performance of a carrier phase locked loop (PLL) driven by a periodic Doppler input is studied. By expanding the Doppler input into a Fourier series and applying the linearized PLL approximations, it is easy to show that, for periodic frequency disturbances, the resulting steady state phase error is also periodic. Compared to the method of expanding frequency excursion into a power series, the Fourier expansion method can be used to predict the maximum phase error excursion for a periodic Doppler input. For systems with a large Doppler rate fluctuation, such as an optical transponder aboard an Earth orbiting spacecraft, the method can be applied to test whether a lower order tracking loop can provide satisfactory tracking and thereby save the effect of a higher order loop design.
DNA Equation of State: In Vitro vs In Viro.
Podgornik, Rudolf; Aksoyoglu, M Alphan; Yasar, Selcuk; Svenšek, Daniel; Parsegian, V Adrian
2016-07-01
We formulate a continuum approach to the equation of state (density dependence of osmotic pressure) of bulk DNA and encapsidated DNA, as well as review the phase diagram of DNA in the regime of densities relevant for DNA packing in bacteriophages. We derive the first integral of the equilibrium equations that connects the behavior of DNA in the bulk and in nanoscale enclosures, and we delineate the changes wrought upon the mesophase equilibria of encapsidated DNA. We show how multiphase equilibria and complicated spatial distribution of DNA density and orientation can emerge due to the curvature contribution to the DNA osmotic pressure within the capsid. PMID:27058110
Ground-state phases of polarized deuterium species
Panoff, R.M.; Clark, J.W.
1987-10-01
Microscopic prediction of the ground-state phase of electron-spin-aligned bulk atomic deuterium (Darrow-down) is attempted, based on the variational Monte Carlo method. The accurate pair potential of Kolos and Wolniewicz is assumed, and three versions of Darrow-down are considered, which, respectively, involve one, two, and three equally occupied nuclear spin states. The most definitive results on the zero-temperature equations of state of these systems are obtained with optimized ground-state trial wave functions incorporating Jastrow pair correlations, triplet correlations, and momentum-dependent backflow effects. The species Darrow-down/sub 3/ is bound already at the pure Jastrow level, while the energy expectation value of Darrow-down/sub 2/ dips below zero upon supplementing the Jastrow description by triplets and momentum-dependent backflow. The variational energy of Darrow-down/sub 1/ remains positive under all current refinements of the ground-state trial function. We conclude that the systems Darrow-down/sub 3/ and Darrow-down/sub 2/, if they could be manufactured and stabilized at relevant densities, would be Fermi liquids at sufficiently low temperature; on the other hand, it is likely that Darrow-down/sub 1/ would remain gaseous down to absolute zero.
Kang, Y.W.; Cho, S.Y.; Nah, I.W.
1998-07-01
Isothermal vapor-liquid equilibria for difluoromethane + chlorine, chlorodifluoromethane + chlorine, and dichlorodifluoromethane + chlorine have been measured. The experimental data are correlated with the Peng-Robinson equation of state, and the relevant parameters are presented. All of the binary systems form minimum boiling homogeneous azeotropes at the experimental conditions. The correlation of the vapor-liquid equilibria was found to be in good agreement with the experimental data.
Particle Rebound and Phase State of Secondary Organic Material
NASA Astrophysics Data System (ADS)
Bateman, A.; Bertram, A. K.; Martin, S. T.
2014-12-01
Secondary organic material (SOM) is produced in the atmosphere from the oxidation of volatile organic compounds emitted from anthropogenic and biogenic sources. Aerosol particles, composed in part of SOM, play important roles in climate and air quality by scattering/absorbing radiation and serving as cloud condensation nuclei (CCN). The magnitude of climate-relevant perturbations depends on particle chemical composition, hygroscopic growth, and phase state, among other factors. Herein, the hygroscopic influence on particle rebound and the phase state of particles composed of isoprene, toluene, and α-pinene secondary organic material (SOM) was studied. Particle rebound measurements were obtained from 5 to 95% RH using a three-arm impaction apparatus. The experimentally determined rebound fractions were compared with results from a model of the rebound process that took into account the particle kinetic energy, van der Waals forces, and RH-dependent capillary forces. Comparison of the experimental and modeled indicated particles softened due to water uptake. For low RH values, the model explained the rebound behavior for all studied SOMs. At higher RH values specific to each SOM, however, particle rebound was no longer observed, and the model did not capture this behavior. Calibration experiments using sucrose particles of variable known viscosities showed the transition from non-rebounding to rebounding particles occurred for viscosity values from 100 to 1 Pa s, corresponding to a transition from semisolid to liquid material. The implication of the differing RH-dependent behaviors among the SOMs is that each SOM has a specific and quantitatively different interaction with water. A linear correlation between rebound fraction and hygroscopic growth factor was demonstrated, implying that absorbed water volume is the governing factor of viscosity for the studied classes of SOM. The findings of this study suggest that both the chemical composition and the ambient
NASA Astrophysics Data System (ADS)
Moroz, M. V.; Prokhorenko, M. V.
2016-07-01
The phase equilibria of the Ag-Bi-Te-I system in the part AgI-Bi-Bi2Te3-BiTeI is studied in the interval of 500-540 K by means of physicochemical analysis. Thermodynamic properties of phases are determined via EMF. Potential-forming processes occur in electrochemical cells (ECCs) of the C|Ag|glass Ag3GeS3I|D|C structure (where C denotes inert (graphite) electrodes; Ag, D denotes ECC electrodes; D denotes four-phase alloys of the AgI-Bi-Bi2Te3-BiTeI system; and Ag3GeS3I glass is the selective Ag+ conducting membrane). Linear dependences of the EMFs of cells E(T) in the interval of 505-535 K are used to calculate the values of the thermodynamic functions of BiTeI, Bi2TeI, and Bi4TeI1.25 phases saturated over silver.
On Nash equilibria in Eisert-Lewenstein-Wilkens game
NASA Astrophysics Data System (ADS)
Bolonek-Lasoń, Katarzyna; Kosiński, Piotr
2015-12-01
Landsburg method of classifying mixed Nash equilibria for maximally entangled Eisert-Lewenstein-Wilkens (ELW) game is analyzed with special emphasis on symmetries inherent to the problem. Nash equilibria for the original ELW game are determined.
Economical Gaussian cloning of coherent states with known phase
Dong Yuli; Zou Xubo; Guo Guangcan; Li Shangbin
2007-07-15
We investigate the economical Gaussian cloning of coherent states with the known phase, which produces M copies from N input replica and can be implemented with degenerate parametric amplifiers and beam splitters.The achievable fidelity of single copy is given by 2M{radical}(N)/[{radical}(N)(M-1)+{radical}((1+N)(M{sup 2}+N))], which is bigger than the optimal fidelity of the universal Gaussian cloning. The cloning machine presented here works without ancillary optical modes and can be regarded as the continuous variable generalization of the economical cloning machine for qudits.
Phenomenology and energetics of diffusion across cell phase states
Ashrafuzzaman, Md.
2015-01-01
Cell based transport properties have been mathematically addressed. Cell contained cross boundary diffusion of materials has been explained using valid formalisms and related analytical expressions have been developed. Various distinguishable physical structures and their properties raise different general structure specific diffusion mechanisms and controlled transport related parameters. Some of these parameters play phenomenological roles and some cause regulatory effects. The cell based compartments may be divided into three major physical phase states namely liquid, plasma and solid phase states. Transport of ions, nutrients, small molecules like proteins, etc. across inter phase states and intraphase states follows general transport related formalisms. Creation of some localized permanent and/or temporary structures e.g., ion channels, clustering of constituents, etc. and the transitions between such structures appear as regulators of the transport mechanisms. In this article, I have developed mainly a theoretical analysis of the commonly observed cell transport phenomena. I have attempted to develop formalisms on general cell based diffusion followed by a few numerical computations to address the analytical expression phenomenologically. I have then extended the analysis to adopting with the local structure originated energetics. Independent or correlated molecular transport naturally relies on some general parameters that define the nature of local cell environment as well as on some occasionally raised or transiently active stochastic resonance due to localized interactions. Short and long range interaction energies play crucial roles in this regard. Physical classification of cellular compartments has led us developing analytical expressions on both biologically observed diffusion mechanisms and the diffusions’s occasional stochasticity causing energetics. These analytical expressions help us address the diffusion phenomena generally considering the
Phenomenology and energetics of diffusion across cell phase states.
Ashrafuzzaman, Md
2015-11-01
Cell based transport properties have been mathematically addressed. Cell contained cross boundary diffusion of materials has been explained using valid formalisms and related analytical expressions have been developed. Various distinguishable physical structures and their properties raise different general structure specific diffusion mechanisms and controlled transport related parameters. Some of these parameters play phenomenological roles and some cause regulatory effects. The cell based compartments may be divided into three major physical phase states namely liquid, plasma and solid phase states. Transport of ions, nutrients, small molecules like proteins, etc. across inter phase states and intraphase states follows general transport related formalisms. Creation of some localized permanent and/or temporary structures e.g., ion channels, clustering of constituents, etc. and the transitions between such structures appear as regulators of the transport mechanisms. In this article, I have developed mainly a theoretical analysis of the commonly observed cell transport phenomena. I have attempted to develop formalisms on general cell based diffusion followed by a few numerical computations to address the analytical expression phenomenologically. I have then extended the analysis to adopting with the local structure originated energetics. Independent or correlated molecular transport naturally relies on some general parameters that define the nature of local cell environment as well as on some occasionally raised or transiently active stochastic resonance due to localized interactions. Short and long range interaction energies play crucial roles in this regard. Physical classification of cellular compartments has led us developing analytical expressions on both biologically observed diffusion mechanisms and the diffusions's occasional stochasticity causing energetics. These analytical expressions help us address the diffusion phenomena generally considering the
Anomeric and tautomeric equilibria in D-2-glucosamine Schiff bases
NASA Astrophysics Data System (ADS)
Kołodziej, B.; Grech, E.; Schilf, W.; Kamieński, B.; Makowski, M.; Rozwadowski, Z.; Dziembowska, T.
2007-11-01
The structure of some glucosamine Schiff bases has been studied by means of ab initio RHF and DFT calculation and CP/MAS 13C and 15N NMR measurements. The anomeric and tautomeric equilibria in a DMSO solution have been studied by 1H, 13C and 15N NMR spectroscopy. The anomeric composition of D-2-glucosamine Schiff bases in the solid state and in DMSO solution has been shown to depends on the tautomeric form of Schiff bases and electronic properties of substituents on the aromatic ring.
Geometric phases causing lifetime modifications of metastable states of hydrogen
NASA Astrophysics Data System (ADS)
Trappe, Martin-Isbjörn; Augenstein, Peter; DeKieviet, Maarten; Gasenzer, Thomas; Nachtmann, Otto
2016-04-01
Externally applied electromagnetic fields in general have an influence on the width of atomic spectral lines. The decay rates of atomic states can also be affected by the geometry of an applied field configuration giving rise to an imaginary geometric phase. A specific chiral electromagnetic field configuration is presented which geometrically modifies the lifetimes of metastable states of hydrogen. We propose to extract the relevant observables in a realistic longitudinal atomic beam spin-echo apparatus which allows the initial and final fluxes of the metastable atoms to be compared with each other interferometrically. A geometry-induced change in lifetimes at the 5%-level is found, an effect large enough to be observed in an available experiment.
Absorbing State Phase Transition with Competing Quantum and Classical Fluctuations.
Marcuzzi, Matteo; Buchhold, Michael; Diehl, Sebastian; Lesanovsky, Igor
2016-06-17
Stochastic processes with absorbing states feature examples of nonequilibrium universal phenomena. While the classical regime has been thoroughly investigated in the past, relatively little is known about the behavior of these nonequilibrium systems in the presence of quantum fluctuations. Here, we theoretically address such a scenario in an open quantum spin model which, in its classical limit, undergoes a directed percolation phase transition. By mapping the problem to a nonequilibrium field theory, we show that the introduction of quantum fluctuations stemming from coherent, rather than statistical, spin flips alters the nature of the transition such that it becomes first order. In the intermediate regime, where classical and quantum dynamics compete on equal terms, we highlight the presence of a bicritical point with universal features different from the directed percolation class in a low dimension. We finally propose how this physics could be explored within gases of interacting atoms excited to Rydberg states. PMID:27367395
Absorbing State Phase Transition with Competing Quantum and Classical Fluctuations
NASA Astrophysics Data System (ADS)
Marcuzzi, Matteo; Buchhold, Michael; Diehl, Sebastian; Lesanovsky, Igor
2016-06-01
Stochastic processes with absorbing states feature examples of nonequilibrium universal phenomena. While the classical regime has been thoroughly investigated in the past, relatively little is known about the behavior of these nonequilibrium systems in the presence of quantum fluctuations. Here, we theoretically address such a scenario in an open quantum spin model which, in its classical limit, undergoes a directed percolation phase transition. By mapping the problem to a nonequilibrium field theory, we show that the introduction of quantum fluctuations stemming from coherent, rather than statistical, spin flips alters the nature of the transition such that it becomes first order. In the intermediate regime, where classical and quantum dynamics compete on equal terms, we highlight the presence of a bicritical point with universal features different from the directed percolation class in a low dimension. We finally propose how this physics could be explored within gases of interacting atoms excited to Rydberg states.
Semiclassical Dynamics of Electron Wave Packet States with Phase Vortices
Bliokh, Konstantin Yu.; Bliokh, Yury P.; Savel'ev, Sergey; Nori, Franco
2007-11-09
We consider semiclassical higher-order wave packet solutions of the Schroedinger equation with phase vortices. The vortex line is aligned with the propagation direction, and the wave packet carries a well-defined orbital angular momentum (OAM) ({Dirac_h}/2{pi})l (l is the vortex strength) along its main linear momentum. The probability current coils around the momentum in such OAM states of electrons. In an electric field, these states evolve like massless particles with spin l. The magnetic-monopole Berry curvature appears in momentum space, which results in a spin-orbit-type interaction and a Berry/Magnus transverse force acting on the wave packet. This brings about the OAM Hall effect. In a magnetic field, there is a Zeeman interaction, which, can lead to more complicated dynamics.
Ground-state phase diagram of the quantum Rabi model
NASA Astrophysics Data System (ADS)
Ying, Zu-Jian; Liu, Maoxin; Luo, Hong-Gang; Lin, Hai-Qing; You, J. Q.
2015-11-01
The Rabi model plays a fundamental role in understanding light-matter interaction. It reduces to the Jaynes-Cummings model via the rotating-wave approximation, which is applicable only to the cases of near resonance and weak coupling. However, recent experimental breakthroughs in upgrading light-matter coupling order require understanding the physics of the full quantum Rabi model (QRM). Despite the fact that its integrability and energy spectra have been exactly obtained, the challenge to formulate an exact wave function in a general case still hinders physical exploration of the QRM. Here we unveil a ground-state phase diagram of the QRM, consisting of a quadpolaron and a bipolaron as well as their changeover in the weak-, strong-, and intermediate-coupling regimes, respectively. An unexpected overweighted antipolaron is revealed in the quadpolaron state, and a hidden scaling behavior relevant to symmetry breaking is found in the bipolaron state. An experimentally accessible parameter is proposed to test these states, which might provide novel insights into the nature of the light-matter interaction for all regimes of the coupling strengths.
Tokamak Equilibria with Reversed Current Density
NASA Astrophysics Data System (ADS)
Martynov, A. A.; Medvedev, S. Yu.; Villard, L.
2003-08-01
Observations of nearly zero toroidal current in the central region of tokamaks (the “current hole”) raises the question of the existence of toroidal equilibria with very low or reversed current in the core. The solutions of the Grad-Shafranov equilibrium equation with hollow toroidal current density profile including negative current density in the plasma center are investigated. Solutions of the corresponding eigenvalue problem provide simple examples of such equilibrium configurations. More realistic equilibria with toroidal current density reversal are computed using a new equilibrium problem formulation and computational algorithm which do not assume nested magnetic surfaces.
Control of 3D equilibria with resonant magnetic perturbations in MST
NASA Astrophysics Data System (ADS)
Munaretto, S.; Chapman, B. E.; Holly, D. J.; Nornberg, M. D.; Norval, R. J.; Den Hartog, D. J.; Goetz, J. A.; McCollam, K. J.
2015-10-01
To aid in diagnosis of 3D equilibria in the Madison Symmetric Torus, it has become necessary to control the orientation of the equilibria. In reversed field pinch experiments a transition to a 3D equilibrium is common with sufficiently large plasma current (and Lundquist number). Diagnosis of this state is hampered by the fact that the helical structure is stationary but with an orientation that varies shot-to-shot. A resonant magnetic perturbation (RMP) technique has been developed to vary controllably the orientation of the 3D equilibria and optimized to minimize the plasma wall interaction due to its use. Application of an RMP now allows alignment of the structure with key diagnostics, including Thomson scattering and an interferometer-polarimeter.
Recoupling in solid state NMR using γ prepared states and phase matching
Lin, James; Griffin, R.G.; Khaneja, Navin
2014-01-01
The paper describes two-dimensional solid state NMR experiments that use powdered dephased anti-phase coherence (γ preparation) to encode chemical shifts in the indirect dimension. Both components of this chemical shift encoded gamma-prepared states can be refocused into inphase coherence by a recoupling element. This helps to achieve sensitivity enhancement in 2D NMR experiments by quadrature detection. The powder dependence of the gamma-prepared states allows for manipulating them by suitable insertion of delays in the recoupling periods. This helps to design experiments that suppress diagonal peaks in 2D spectra, leading to improved resolution. We describe some new phase modulated heteronuclear and homonuclear recoupling pulse sequences that simplify the implementation of the described experiments based on γ prepared states. Recoupling in the heteronuclear spin system is achieved by matching the difference in the amplitude of the sine/cosine modulated phase on the two rf-channels to the spinning frequency while maintaining the same power on the two rf-channels. PMID:21889380
Majorana fermions and Dirac edge states in topological phases
NASA Astrophysics Data System (ADS)
Shivamoggi, Vasudha Bhimsen
In part 1, we study a realization of a chain of Majorana bound states at the interfaces between alternating ferromagnetic and superconducting regions at a quantum spin Hall insulator edge. In the limit of well separated Majoranas, the system can be mapped to the transverse field Ising model. The disordered critical point can be reached by tuning the relative magnitude or phases of the ferromagnetic and superconducting order parameters. We compute the voltage dependence of the tunneling current from a metallic tip into the Majorana chain as a direct probe of the random critical state. In part 2, we present an analytic prescription for computing the edge dispersion E( k) of a tight-binding Dirac Hamiltonian terminated at an abrupt crystalline edge. Specifically, we consider translationally invariant Dirac Hamiltonians with nearest-layer interaction. We present and prove a geometric formula that relates the existence of surface states as well as their energy dispersion to properties of the bulk Hamiltonian. We further prove the bulk-boundary correspondence between the Chern number and the chiral edge modes for quantum Hall systems within the class of Hamiltonians studied in the paper. Our results can be extended to the case of continuum theories which are quadratic in the momentum, as well as other symmetry classes.
Equilibria with incompressible flows from symmetry analysis
Kuiroukidis, Ap E-mail: gthroum@cc.uoi.gr; Throumoulopoulos, G. N. E-mail: gthroum@cc.uoi.gr
2015-08-15
We identify and study new nonlinear axisymmetric equilibria with incompressible flow of arbitrary direction satisfying a generalized Grad Shafranov equation by extending the symmetry analysis presented by Cicogna and Pegoraro [Phys. Plasmas 22, 022520 (2015)]. In particular, we construct a typical tokamak D-shaped equilibrium with peaked toroidal current density, monotonically varying safety factor, and sheared electric field.
Equilibrator: Modeling Chemical Equilibria with Excel
ERIC Educational Resources Information Center
Vander Griend, Douglas A.
2011-01-01
Equilibrator is a Microsoft Excel program for learning about chemical equilibria through modeling, similar in function to EQS4WIN, which is no longer supported and does not work well with newer Windows operating systems. Similar to EQS4WIN, Equilibrator allows the user to define a system with temperature, initial moles, and then either total…
40 CFR 72.73 - State issuance of Phase II permits.
Code of Federal Regulations, 2010 CFR
2010-07-01
... 40 Protection of Environment 16 2010-07-01 2010-07-01 false State issuance of Phase II permits. 72.73 Section 72.73 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) PERMITS REGULATION Acid Rain Phase II Implementation § 72.73 State issuance of Phase II permits. (a) State Permit Issuance. (1) A...
Absorbing-state phase transitions on percolating lattices.
Lee, Man Young; Vojta, Thomas
2009-04-01
We study nonequilibrium phase transitions of reaction-diffusion systems defined on randomly diluted lattices, focusing on the transition across the lattice percolation threshold. To develop a theory for this transition, we combine classical percolation theory with the properties of the supercritical nonequilibrium system on a finite-size cluster. In the case of the contact process, the interplay between geometric criticality due to percolation and dynamical fluctuations of the nonequilibrium system leads to a different universality class. The critical point is characterized by ultraslow activated dynamical scaling and accompanied by strong Griffiths singularities. To confirm the universality of this exotic scaling scenario we also study the generalized contact process with several (symmetric) absorbing states and we support our theory by extensive Monte Carlo simulations. PMID:19518178
Structural-phase state and creep of mixed nitride fuel
NASA Astrophysics Data System (ADS)
Konovalov, I. I.; Tarasov, B. A.; Glagovsky, E. M.
2016-04-01
By the analysis of thermal creep data in conjunction with structural-phase state the most likely mechanisms of UN creep are considered. An equation relating the thermal and radiation creep of nitride fuel with such important parameters as plutonium content, porosity, grain size, the content of impurities of transition metals and oxygen, the carbon content has been suggested. At stationary operating parameters in reactor the creep of nitride fuel with technical purity is defined by the thermal component at mechanism of intergranular slip and by the radiation component, which plays a significant role at temperatures below 1100°C. Both types of creep in a first approximation have a linear dependence on the stress.
Berry phases emerging from the π-flux state
NASA Astrophysics Data System (ADS)
Tanaka, Akihiro; Hu, Xiao
2005-03-01
We derive a new effective action describing fluctuations around the Affleck-Marston π-flux mean-field solution of the 2d Heisenberg antiferromagnet. The 5-dimensional Clifford algebra inherent in the Dirac fermion obtained as the continuum limit of the π-flux state is found to sustain a bulit-in competition between antiferromagnet (AF) and valence-bond-solid (VBS) orders. This naturally leads us to cast both orderings as components of a 5 component vectorial field v, for which we obtain an O(5) nonlinear sigma model with a novel Wess- Zumino (WZ) term proportional to the Mauer-Cartan form 0^1 dtd^3 x v dv dv dv dv, with t[0,1] an auxiliary variable which extends v(x) to v(t,x) in such a way that v(t=0,x)≡(0,0,0,0,1) and v(t=1,x)≡v(x) are satisfied. We study properties of Berry phases extracted from this WZ term, and recover in particular the AF hedgehog Berry phases (with a VBS core) which are central to recent studies on 2D spin liquids.
Phase and interface behaviors in type-I and type-V Lennard-Jones mixtures: theory and simulations.
Mejía, Andrés; Pàmies, Josep C; Duque, Daniel; Segura, Hugo; Vega, Lourdes F
2005-07-15
Density gradient theory (DGT) and molecular-dynamics (MD) simulations have been used to predict subcritical phase and interface behaviors in type-I and type-V equal-size Lennard-Jones mixtures. Type-I mixtures exhibit a continuum critical line connecting their pure critical components, which implies that their subcritical phase equilibria are gas liquid. Type-V mixtures are characterized by two critical lines and a heteroazeotropic line. One of the two critical lines begins at the more volatile pure component critical point up to an upper critical end point and the other one comes from the less volatile pure component critical point ending at a lower critical end point. The heteroazeotropic line connects both critical end points and is characterized by gas-liquid-liquid equilibria. Therefore, subcritical states of this type exhibit gas-liquid and gas-liquid-liquid equilibria. In order to obtain a correct characterization of the phase and interface behaviors of these types of mixtures and to directly compare DGT and MD results, the global phase diagram of equal-size Lennard-Jones mixtures has been used to define the molecular parameters of these mixtures. According to our results, DGT and MD are two complementary methodologies able to obtain a complete and simultaneous prediction of phase equilibria and their interfacial properties. For the type of mixtures analyzed here, both approaches have shown excellent agreement in their phase equilibrium and interface properties in the full concentration range. PMID:16080742
Stability of Hall equilibria in neutron star crusts
Marchant, Pablo; Reisenegger, Andreas; Valdivia, Juan Alejandro; Hoyos, Jaime H.
2014-12-01
In the solid crusts of neutron stars, the advection of the magnetic field by the current-carrying electrons, an effect known as Hall drift, should play a very important role as the ions remain essentially fixed (as long as the solid does not break). Although Hall drift preserves the magnetic field energy, it has been argued that it may drive a turbulent cascade to scales at which ohmic dissipation becomes effective, allowing a much faster decay in objects with very strong fields. On the other hand, it has been found that there are 'Hall equilibria', i.e., field configurations that are unaffected by Hall drift. Here we address the crucial question of the stability of these equilibria through axially symmetric (two-dimensional (2D)) numerical simulations of Hall drift and ohmic diffusion, with the simplifying assumption of uniform electron density and conductivity. We demonstrate the 2D stability of a purely poloidal equilibrium, for which ohmic dissipation makes the field evolve toward an attractor state through adjacent stable configurations, around which damped oscillations occur. For this field, the decay scales with the ohmic timescale. We also study the case of an unstable equilibrium consisting of both poloidal and toroidal field components that are confined within the crust. This field evolves into a stable configuration, which undergoes damped oscillations superimposed on a slow evolution toward an attractor, just as the purely poloidal one.
Geometric phase of mixed states for three-level open systems
Jiang Yanyan; Ji, Y. H.; Wang, Z. S.; Xu Hualan; Hu Liyun; Chen, Z. Q.; Guo, L. P.
2010-12-15
Geometric phase of mixed state for three-level open system is defined by establishing in connecting density matrix with nonunit vector ray in a three-dimensional complex Hilbert space. Because the geometric phase depends only on the smooth curve on this space, it is formulated entirely in terms of geometric structures. Under the limiting of pure state, our approach is in agreement with the Berry phase, Pantcharatnam phase, and Aharonov and Anandan phase. We find that, furthermore, the Berry phase of mixed state correlated to population inversions of three-level open system.
Phase-Conjugate Receiver for Gaussian-State Quantum Illumination
NASA Technical Reports Server (NTRS)
Erkmen, Baris I.; Guha, Saikat
2010-01-01
An active optical sensor probes a region of free space that is engulfed in bright thermal noise to determine the presence (or absence) of a weakly reflecting target. The returned light (which is just thermal noise if no target is present, and thermal noise plus a weak reflection of the probe beam if a target is present) is measured and processed by a receiver and a decision is made on whether a target is present. It has been shown that generating an entangled pair of photons (which is a highly nonclassical state of light), using one photon as the probe beam and storing the other photon for comparison to the returned light, has superior performance to the traditional classical-light (coherent-state) target detection sensors. An entangled-photon transmitter and optimal receiver combination can yield up to a factor of 4 (i.e., 6 dB) gain in the error-probability exponent over a coherent state transmitter and optimal receiver combination, in a highly lossy and noisy scenario (when both sensors have the same number of transmitted photons). However, the receiver that achieves this advantage is not known. One structured receiver can close half of the 6-dB gap (i.e., a 3-dB improvement). It is based on phase-conjugating the returned light, then performing dual-balanced difference detection with the stored half of the entangled-photon pair. Active optical sensors are of tremendous value to NASA s missions. Although this work focuses on target detection, it can be extended to imaging (2D, 3D, hyperspectral, etc.) scenarios as well, where the image quality can be better than that offered by traditional active sensors. Although the current work is theoretical, NASA s future missions could benefit significantly from developing and demonstrating this capability. This is an optical receiver design whose components are, in principle, all implementable. However, the work is currently entirely theoretical. It is necessary to: 1. Demonstrate a bench-top proof of the theoretical
Free boundary skin current MHD (magnetohydrodynamic) equilibria
Reusch, M.F.
1988-02-01
Function theoretic methods in the complex plane are used to develop simple parametric hodograph formulae which generate sharp boundary equilibria of arbitrary shape. The related method of Gorenflo and Merkel is discussed. A numerical technique for the construction of solutions, based on one of the methods is presented. A study is made of the bifurcations of an equilibrium of general form. 28 refs., 9 figs.
Symmetry breaking of quasihelical stellarator equilibria
Weening, R.H. )
1993-04-01
A mean-field Ohm's law is used to determine the effects of the bootstrap current on quasihelically symmetric stellarator equilibria. The Ohm's law leads to the conclusion that the effects of the bootstrap current break the quasihelical stellarator symmetry at second order in an inverse aspect ratio expansion of the magnetic field strength. The level of symmetry breaking suggests that good approximations to quasihelical stellarator fusion reactors may not be attainable.
Magnetohydrodynamic equilibria with incompressible flows: Symmetry approach
Cicogna, G.; Pegoraro, F.
2015-02-15
We identify and discuss a family of azimuthally symmetric, incompressible, magnetohydrodynamic plasma equilibria with poloidal and toroidal flows in terms of solutions of the Generalized Grad Shafranov (GGS) equation. These solutions are derived by exploiting the incompressibility assumption, in order to rewrite the GGS equation in terms of a different dependent variable, and the continuous Lie symmetry properties of the resulting equation and, in particular, a special type of “weak” symmetries.
Fixed boundary toroidal plasma equilibria with toroidal flows
NASA Astrophysics Data System (ADS)
Hu, Yanqiang; Hu, Yemin; Xiang, Nong
2016-04-01
The fixed boundary toroidal plasma equilibria with toroidal flows are investigated by solving the modified Grad-Shafranov equation numerically in the cylindrical coordinate system. For normal equilibrium configurations with geometry and profiles similar to usual tokamaks with no flow, it is found that the effect of flow is to lead to an outward shift of the magnetic flux surfaces, together with the profiles of pressure, and mass and current densities. The shifts could become significant when the toroidal flow Mach number exceeds 0.5. For non-conventional current profiles, even for the usual tokamak geometry, novel current reversal equilibrium configurations may result, sometimes with changed topology in the poloidal flux function. This change in the topology of plasma equilibrium can be attributed to the large toroidal flow. The computed results may correspond to situations of intense tangential injection during the low toroidal current phase in expected experimental situations.
Close relative equilibria of identical point vortices
NASA Astrophysics Data System (ADS)
Dirksen, Tobias; Aref, Hassan
2011-11-01
Via numerical solution of the classical problem of relative equilibria for identical point vortices on the unbounded plane we have found configurations that are very close to the analytically known, centered, symmetrically arranged, nested equilateral triangles. Numerical solutions of this kind were found for 3 n + 1 vortices, where n = 2 , 3 , ... , 30 . A sufficient, although apparently not necessary, condition for this phenomenon of close solutions is that the ``core'' of the configuration is marginally stable, as occurs for a central vortex surrounded by an equilateral triangle. The open, regular heptagon also has this property, and new relative equilibria close to the nested, symmetrically arranged, regular heptagons have been found. The centered regular nonagon is also marginally stable. Again, a new family of close relative equilibria has been found. The closest relative equilibrium pairs occur, however, for symmetrically nested equilateral triangles. The numerical evidence is surveyed and related recent work mentioned. A Letter in Physics of Fluids 23 (2011) 051706 is available. Supported in part by the Danish National Research Foundation through a Niels Bohr visiting professorship.
Quantum Nash Equilibria and Quantum Computing
NASA Astrophysics Data System (ADS)
Fellman, Philip Vos; Post, Jonathan Vos
In 2004, At the Fifth International Conference on Complex Systems, we drew attention to some remarkable findings by researchers at the Santa Fe Institute (Sato, Farmer and Akiyama, 2001) about hitherto unsuspected complexity in the Nash Equilibrium. As we progressed from these findings about heteroclinic Hamiltonians and chaotic transients hidden within the learning patterns of the simple rock-paper-scissors game to some related findings on the theory of quantum computing, one of the arguments we put forward was just as in the late 1990's a number of new Nash equilibria were discovered in simple bi-matrix games (Shubik and Quint, 1996; Von Stengel, 1997, 2000; and McLennan and Park, 1999) we would begin to see new Nash equilibria discovered as the result of quantum computation. While actual quantum computers remain rather primitive (Toibman, 2004), and the theory of quantum computation seems to be advancing perhaps a bit more slowly than originally expected, there have, nonetheless, been a number of advances in computation and some more radical advances in an allied field, quantum game theory (Huberman and Hogg, 2004) which are quite significant. In the course of this paper we will review a few of these discoveries and illustrate some of the characteristics of these new "Quantum Nash Equilibria". The full text of this research can be found at http://necsi.org/events/iccs6/viewpaper.php?id-234
Extended MHD Stabiliy Calculations of Spheromak Equilibria
NASA Astrophysics Data System (ADS)
Howell, E. C.; Sovinec, C. R.
2013-10-01
Linear extended MHD calculations of spheromak equilibria in a cylindrical flux conserver are performed using the NIMROD code (Sovinec et al., JCP 195, 2004). A series of Grad-Sharfranov equilibria are generated with β ranging from 0 . 4 % to 4 . 2 % , corresponding to peak electron temperatures ranging 50 to 300 eV. These equilibria use a λ profile representative of SSPX shot 14590, which measured a peak electron temperature of 325 eV (McLean et al., POP 13, 2006). Resistive MHD calculations find that the β = 0 . 4 % case is unstable to resonant resistive interchange modes with γτA <= 2 . 3 % . These modes transition to ideal interchange as the equilibrium pressure is increased. Growth rates as large as γτA = 20 % are calculated for the 4 . 2 % β case. Calculations including ion-gyroviscosity show a minimal reduction of growth rate. Effects from including the Hall and Electron pressure terms in Ohm's Law and the cross-field diamagnetic heat flux are investigated. Results of related nonlinear simulations are also presented. Work Supported by US DOE.
NASA Astrophysics Data System (ADS)
Kahlenberg, Volker; Maier, Matthias
2016-06-01
Singe crystals of a new high-temperature polymorph of Na2Ca6Si4O15 have been obtained from solid state reactions performed at 1300 °C. The basic crystallographic data of this so-called β-phase at ambient conditions are as follows: space group P1c1, a = 9.0112(5) Å, b = 7.3171(5) Å, c = 10.9723(6) Å, β = 107.720(14)°, V = 689.14(7) Å3, Z = 2. The crystals showed twinning by reticular merohedry (mimicking an orthorhombic C-centred unit cell) which was accounted for during data processing and structure solution. Structure determination was accomplished by direct methods. Least-squares refinements resulted in a residual of R(|F|) = 0.043 for 5811 observed reflections with I > 2σ(I). From a structural point of view β-Na2Ca6Si4O15 can be attributed to the group of mixed-anion silicates containing [Si2O7]-dimers as well as isolated [SiO4]-tetrahedra in the ratio 1:2, i.e. more precisely the formula can be written as Na2Ca6[SiO4]2[Si2O7]. The tetrahedral groups are arranged in layers parallel to (100). Sodium and calcium cations are located between the silicate anions for charge compensation and are coordinated by six to eight nearest oxygen ligands. Alternatively, the structure can be described as a mixed tetrahedral-octahedral framework based on kröhnkite-type [Ca(SiO4)2O2]-chains in which the CaO6-octahedra are corner-linked to bridging SiO4-tetrahedra. The infinite chains are running parallel to [001] and are concentrated in layers parallel to (010). Adjacent layers are shifted relative to each other by an amount of +δ or -δ along a*. Consequently, a …ABABAB… stacking sequence is created. A detailed comparison with related structures such as α-Na2Ca6Si4O15 and other A2B6Si4O15 representatives including topological as well as group theoretical aspects is presented. There are strong indications that monoclinic Na2Ca3Si2O8 mentioned in earlier studies is actually misinterpreted β-Na2Ca6Si4O15. In addition to the detailed crystallographic analysis of the
Social Interactions under Incomplete Information: Games, Equilibria, and Expectations
NASA Astrophysics Data System (ADS)
Yang, Chao
Interactions under Incomplete Information", is an application of the first chapter to censored outcomes, corresponding to the situation when agents" behaviors are subjected to some binding restrictions. In an interesting empirical analysis for property tax rates set by North Carolina municipal governments, it is found that there is a significant positive correlation among near-by municipalities. Additionally, some private information about its own residents is used by a municipal government to predict others' tax rates, which enriches current empirical work about tax competition. The third chapter, "Social Interactions under Incomplete Information with Multiple Equilibria", extends the first chapter by investigating effective estimation methods when the condition for a unique equilibrium may not be satisfied. With multiple equilibria, the previous model is incomplete due to the unobservable equilibrium selection. Neither conventional likelihoods nor moment conditions can be used to estimate parameters without further specifications. Although there are some solutions to this issue in the current literature, they are based on strong assumptions such as agents with the same observable characteristics play the same strategy. This paper relaxes those assumptions and extends the all-solution method used to estimate discrete choice games to a setting with both discrete and continuous choices, bounded and unbounded outcomes, and a general form of incomplete information, where the existence of a pure strategy equilibrium has been an open question for a long time. By the use of differential topology and functional analysis, it is found that when all exogenous characteristics are public information, there are a finite number of equilibria. With privately known exogenous characteristics, the equilbria can be represented by a compact set in a Banach space and be approximated by a finite set. As a result, a finite-state probability mass function can be used to specify a probability measure
A solid-state phase-insensitive ultrasonic transducer
NASA Technical Reports Server (NTRS)
Heyman, J. S.
1979-01-01
Photoconductive acoustoelectric transducer (AET) functions as phase-insensitive ultrasonic transducer. Device is easy to use and requires no additional noisy components such as light or thermal source.
A Magnetic Diagnostic Code for 3D Fusion Equilibria
Samuel Aaron Lazerson
2012-07-27
A synthetic magnetic diagnostics code for fusion equilibria is presented. This code calculates the response of various magnetic diagnostics to the equilibria produced by the VMEC and PIES codes. This allows for treatment of equilibria with both good nested flux surfaces and those with stochastic regions. DIAGNO v2.0 builds upon previous codes through the implementation of a virtual casing principle. The codes is validated against a vacuum shot on the Large Helical Device where the vertical field was ramped. As an exercise of the code, the diagnostic response for various equilibria are calculated on the Large Helical Device (LHD).
A Magnetic Diagnostic Code for 3D Fusion Equilibria
Samuel A. Lazerson, S. Sakakibara and Y. Suzuki
2013-03-12
A synthetic magnetic diagnostics code for fusion equilibria is presented. This code calculates the response of various magnetic diagnostics to the equilibria produced by the VMEC and PIES codes. This allows for treatment of equilibria with both good nested flux surfaces and those with stochastic regions. DIAGNO v2.0 builds upon previous codes through the implementation of a virtual casing principle. The code is validated against a vacuum shot on the Large Helical Device (LHD) where the vertical field was ramped. As an exercise of the code, the diagnostic response for various equilibria are calculated on the LHD.
NASA Astrophysics Data System (ADS)
Zhang, Yu; Zuo, Yan; Pan, Feng; Draayer, J. P.
2016-04-01
The spectral characteristics of the Lπ=0+ excited states in the interacting boson model are systematically investigated. It is found that various types of excited-state quantum phase transitions may widely occur in the model as functions of the excitation energy, which indicates that the phase diagram of the interacting boson model can be dynamically extended along the direction of the excitation energy. It has also been justified that the d -boson occupation probability ρ (E ) is qualified to be taken as the effective order parameter to identify these excited-state quantum phase transitions. In addition, the underlying relation between the excite-state quantum phase transition and the chaotic dynamics is also stated.
Robust Light State by Quantum Phase Transition in Non-Hermitian Optical Materials
NASA Astrophysics Data System (ADS)
Zhao, Han; Longhi, Stefano; Feng, Liang
2015-11-01
Robust light transport is the heart of optical information processing, leading to the search for robust light states by topological engineering of material properties. Here, it is shown that quantum phase transition, rather than topology, can be strategically exploited to design a novel robust light state. We consider an interface between parity-time (PT) symmetric media with different quantum phases and use complex Berry phase to reveal the associated quantum phase transition and topological nature. While the system possesses the same topological order within different quantum phases, phase transition from PT symmetry to PT breaking across the interface in the synthetic non-Hermitian metamaterial system facilitates novel interface states, which are robust against a variety of gain/loss perturbations and topological impurities and disorder. The discovery of the robust light state by quantum phase transition may promise fault-tolerant light transport in optical communications and computing.
Robust Light State by Quantum Phase Transition in Non-Hermitian Optical Materials
Zhao, Han; Longhi, Stefano; Feng, Liang
2015-01-01
Robust light transport is the heart of optical information processing, leading to the search for robust light states by topological engineering of material properties. Here, it is shown that quantum phase transition, rather than topology, can be strategically exploited to design a novel robust light state. We consider an interface between parity-time (PT) symmetric media with different quantum phases and use complex Berry phase to reveal the associated quantum phase transition and topological nature. While the system possesses the same topological order within different quantum phases, phase transition from PT symmetry to PT breaking across the interface in the synthetic non-Hermitian metamaterial system facilitates novel interface states, which are robust against a variety of gain/loss perturbations and topological impurities and disorder. The discovery of the robust light state by quantum phase transition may promise fault-tolerant light transport in optical communications and computing. PMID:26592765
Geometric phase in p -n junctions of helical edge states
NASA Astrophysics Data System (ADS)
Wadhawan, Disha; Mehta, Poonam; Das, Sourin
2016-02-01
The quantum spin Hall effect is endowed with topologically protected edge modes with a gapless Dirac spectrum. Applying a magnetic field locally along the edge leads to a gapped edge spectrum with the opposite parity for winding of spin texture for conduction and valence bands. Using Pancharatnam's prescription for the geometric phase it is shown that mismatch of this parity across a p -n junction, which could be engineered into the edge by electrical gate induced doping, leads to a phase dependence in the two-terminal conductance which is quantized to either zero or π . It is further shown that application of a nonuniform magnetic field across the junction could lead to a nonquantized value of this geometric phase which is tunable between zero and π . A current asymmetry measurement which is shown to be robust against electron-electron interactions is proposed to infer the appearance of this Pancharatnam's geometric phase in transport across such junctions.
Aluminum Deoxidation Equilibria in Liquid Iron: Part II. Thermodynamic Modeling
NASA Astrophysics Data System (ADS)
Paek, Min-Kyu; Pak, Jong-Jin; Kang, Youn-Bae
2015-10-01
Al deoxidation equilibria in liquid iron over the whole composition range from very low Al ([pct Al] = 0.0027) to almost pure liquid Al were thermodynamically modeled for the first time using the Modified Quasichemical Model in the pair approximation for the liquid phase. The present modeling is distinguished from previous approaches in many ways. First, very strong attractions between metallic components, Fe and Al, and non-metallic component, O, were taken into account explicitly in terms of Short-Range Ordering. Second, the present thermodynamic modeling does not distinguish solvent and solutes among metallic components, and the model calculation can be applied from pure liquid Fe to pure liquid Al. Therefore, this approach is thermodynamically self-consistent, contrary to the previous approaches using interaction parameter formalism. Third, the present thermodynamic modeling describes an integral Gibbs energy of the liquid alloy in the framework of CALPHAD; therefore, it can be further used to develop a multicomponent thermodynamic database for liquid steel. Fourth, only a small temperature-independent parameter for ternary liquid was enough to account for the Al deoxidation over wide concentration (0.0027 < [pct Al] < 100) and wide temperature range [1823 K to 2139 K (1550 °C to 1866 °C)]. Gibbs energies of Fe-O and Al-O binary liquid solutions at metal-rich region (up to oxide saturation) were modeled, and relevant model parameters were optimized. By merging these Gibbs energy descriptions with that of Fe-Al binary liquid modeled by the same modeling approach, the Gibbs energy of ternary Fe-Al-O solution at metal-rich region was obtained along with one small ternary parameter. It was shown that the present model successfully reproduced all available experimental data for the Al deoxidation equilibria. Limit of previously used interaction parameter formalism at high Al concentration is discussed.
ERIC Educational Resources Information Center
Bindel, Thomas H.
2007-01-01
An activity is presented in which the thermodynamics of simultaneous, consecutive equilibria are explored. The activity is appropriate for second-year high school or AP chemistry. Students discover that a reactant-favored (entropy-diminishing or endergonic) reaction can be caused to happen if it is coupled with a product-favored reaction of…
NASA Astrophysics Data System (ADS)
Yang, Ji-min; Zhang, Rui-zhi; Liu, Hong; Ma, Si-hong
2013-12-01
The solubilities in the NaCl-MgCl2-H2O system were determined at 50 and 75°C and the phase diagrams were constructed on the base of experimental data. One invariant point, two univariant curves, and two crystallization zones, corresponding to sodium chloride and dihydrate (MgCl2 · 6H2O) showed up in the phase diagrams of the ternary system, The mixing parameters θNa,Mg and ΨNa,Mg, Cl and equilibrium constant K sp were evaluated in NaCl-MgCl2-H2O system by least-squares optimization procedure, in which the single-salt Pitzer parameters of NaCl and MgCl2β(0), β(1), and C φ were directly calculated from the literature. The results obtained were in good agreement with the experimental data.
Metal biosorption equilibria in a ternary system
Chong, K.H.; Volesky, B.
1996-03-20
Equilibrium metal uptake performance of a biosorbent prepared from Ascophyllum nodosum seaweed biomass was studied using aqueous solutions containing copper, cadmium, and zinc ions in binary and ternary mixtures. Triangular equilibrium diagrams can graphically represent all the ternary equilibrium sorption data. Application of the multicomponent Langmuir model to describe the three-metal system revealed its nonideal characteristics, whereby the value of apparent dissociation constants for the respective metals differed for each system. This restricted the prediction of the ternary equilibria from the binary systems. However, some predictions of the ternary system behavior from the model were consistent with experimental data and with conclusions postulated from the three possible binary subsystems.
Relativistic thermal plasmas - Pair processes and equilibria
NASA Technical Reports Server (NTRS)
Lightman, A. P.
1982-01-01
The work of Bisnovatyi-Kogan, Zel'dovich and Sunyaev (1971) is extended and generalized, through the inclusion of pair-producing photon processes and effects due to the finite size of the plasma, in an investigation of the equilibria of relativistic thermal plasmas which takes into account electron-positron creation and annihilation and photons produced within the plasma. It is shown that the bridge between an effectively thin plasma and an effectively thick plasma occurs in the transrelativistic region, where the dimensionless temperature value is between 0.1 and 1.0 and the temperature remains in this region over a great luminosity range.
Phase stability in the Cd-Mg system
Asta, M.; McCormack, R.; de Fontaine, D.
1993-12-31
This paper reports on results of a theoretical study of solid-state phase equilibria and short-range order in Cd-Mg alloys. Results of first-principles linear muffin-tin orbital method total-energy calculations for seven hcp-based superstructures have been combined with cluster-variation-method calculations of thermodynamic properties in order to compute the Cd-Mg phase diagram. Effect on the calculated phase diagram of contributions to the alloy free energy arising from atomic vibrations and structural relaxations are assessed using available experimental information for ordered and disordered alloys in the Cd-Mg system.
Wong-Ng, W.; Laws, W.; Talley, K.R.; Huang, Q.; Yan, Y.; Martin, J.; Kaduk, J.A.
2014-07-01
The phase diagram of the CaO–1/2 Nd{sub 2}O{sub 3}–CoO{sub z} system at 885 °C in air has been determined. The system consists of two calcium cobaltate compounds that have promising thermoelectric properties, namely, the 2D thermoelectric oxide solid solution, (Ca{sub 3−x}Nd{sub x})Co{sub 4}O{sub 9−z} (0≤x≤0.5), which has a misfit layered structure, and Ca{sub 3}Co{sub 2}O{sub 6} which consists of 1D chains of alternating CoO{sub 6} trigonal prisms and CoO{sub 6} octahedra. Ca{sub 3}Co{sub 2}O{sub 6} was found to be a point compound without the substitution of Nd on the Ca site. The reported Nd{sub 2}CoO{sub 4} phase was not observed at 885 °C. A ternary (Ca{sub 1−x}Nd{sub 1+x})CoO{sub 4−z} (x=0) phase, or (CaNdCo)O{sub 4−z}, was found to be stable at this temperature. A solid solution region of distorted perovskite (Nd{sub 1−x}Ca{sub x})CoO{sub 3−z} (0≤x≤0.25, space group Pnma) was established. In the peripheral binary systems, while a solid solution region was identified for (Nd{sub 1−x}Ca{sub x}){sub 2}O{sub 3−z} (0≤x≤0.2), Nd was not found to substitute in the Ca site of CaO. Six solid solution tie-line regions and six three-phase regions were determined in the CaO–Nd{sub 2}O{sub 3}–CoO{sub z} system in air. - Graphical abstract: Phase diagram of the 1/2 Nd{sub 2}O{sub 3}–CaO–CoO{sub x} system at 885 °C, showing the limits of various solid solutions, and the tie-line relationships of various phases. - Highlights: • Phase diagram of the CaO–1/2 Nd{sub 2}O{sub 3}–CoO{sub z} system constructed. • System consists of thermoelectric oxide (Ca{sub 3−x}Nd{sub x})Co{sub 4}O{sub 9−z} (0≤x≤0.5). • Structures of (Nd{sub 1−x}Ca{sub x})CoO{sub 3−z} and (CaNdCo)O{sub 4−z} determined.
NASA Technical Reports Server (NTRS)
Schroeder, K. G.; Petroff, I. K.
1980-01-01
Two prototype solid-state phased array systems concepts for potential use in the Solar Power Satellite are described. In both concepts, the beam is centered on the rectenna by means of phase conjugation of a pilot signal emanating from the ground. Also discussed is on-going solid-state amplifier development.
40 CFR 72.73 - State issuance of Phase II permits.
Code of Federal Regulations, 2014 CFR
2014-07-01
... (CONTINUED) PERMITS REGULATION Acid Rain Phase II Implementation § 72.73 State issuance of Phase II permits... permit program under part 70 of this chapter and that has a State Acid Rain program accepted by the Administrator under § 72.71 shall be responsible for administering and enforcing Acid Rain permits effective...
40 CFR 72.73 - State issuance of Phase II permits.
Code of Federal Regulations, 2013 CFR
2013-07-01
... (CONTINUED) PERMITS REGULATION Acid Rain Phase II Implementation § 72.73 State issuance of Phase II permits... permit program under part 70 of this chapter and that has a State Acid Rain program accepted by the Administrator under § 72.71 shall be responsible for administering and enforcing Acid Rain permits effective...
40 CFR 72.73 - State issuance of Phase II permits.
Code of Federal Regulations, 2011 CFR
2011-07-01
... (CONTINUED) PERMITS REGULATION Acid Rain Phase II Implementation § 72.73 State issuance of Phase II permits... permit program under part 70 of this chapter and that has a State Acid Rain program accepted by the Administrator under § 72.71 shall be responsible for administering and enforcing Acid Rain permits effective...
40 CFR 72.73 - State issuance of Phase II permits.
Code of Federal Regulations, 2012 CFR
2012-07-01
... (CONTINUED) PERMITS REGULATION Acid Rain Phase II Implementation § 72.73 State issuance of Phase II permits... permit program under part 70 of this chapter and that has a State Acid Rain program accepted by the Administrator under § 72.71 shall be responsible for administering and enforcing Acid Rain permits effective...
The Iron-Iron Carbide Phase Diagram: A Practical Guide to Some Descriptive Solid State Chemistry.
ERIC Educational Resources Information Center
Long, Gary J.; Leighly, H. P., Jr.
1982-01-01
Discusses the solid state chemistry of iron and steel in terms of the iron-iron carbide phase diagram. Suggests that this is an excellent way of introducing the phase diagram (equilibrium diagram) to undergraduate students while at the same time introducing the descriptive solid state chemistry of iron and steel. (Author/JN)
NASA Astrophysics Data System (ADS)
Abbasi, O.; Tavassoly, M. K.
2009-09-01
Considering the concept of " nonlinear coherent states", we will study the interference effects by introducing the " superposition of two classes of nonlinear coherent states" which are {π}/{2} out of phase. The formalism has then been applied to a few physical systems as "harmonious states", " SU(1,1) coherent states" and "the center of mass motion of trapped ion". Finally, the nonclassical properties such as sub-Poissonian statistics, quadrature squeezing, amplitude-squared squeezing and Wigner distribution function of the superposed states have been investigated, numerically. Especially, as we will observe the Wigner functions of the superposed states take negative values in phase space, while their original components do not.
Topological quantum phase transitions and edge states in spin-orbital coupled Fermi gases
Zhou, Tao; Gao, Yi; Wang, Z. D.
2014-01-01
We study superconducting states in the presence of spin-orbital coupling and Zeeman field. It is found that a phase transition from a Fulde-Ferrell-Larkin-Ovchinnikov state to the topological superconducting state occurs upon increasing the spin-orbital coupling. The nature of this topological phase transition and its critical property are investigated numerically. Physical properties of the topological superconducting phase are also explored. Moreover, the local density of states is calculated, through which the topological feature may be tested experimentally. PMID:24918901
Dynamical generation of phase-squeezed states in two-component Bose-Einstein condensates
Jin, G. R.; An, Y.; Yan, T.; Lu, Z. S.
2010-12-15
As an ''input'' state of a linear (Mach-Zehnder or Ramsey) interferometer, the phase-squeezed state proposed by Berry and Wiseman exhibits the best sensitivity approaching to the Heisenberg limit [Phys. Rev. Lett. 85, 5098 (2000)]. Similar with the Berry and Wiseman's state, we find that two kinds of phase-squeezed states can be generated dynamically with atomic Bose-Einstein condensates confined in a symmetric double-well potential, which shows squeezing along spin operator S{sub y} and antisqueezing along S{sub z}, leading to subshot-noise phase estimation.
On Learning Algorithms for Nash Equilibria
NASA Astrophysics Data System (ADS)
Daskalakis, Constantinos; Frongillo, Rafael; Papadimitriou, Christos H.; Pierrakos, George; Valiant, Gregory
Can learning algorithms find a Nash equilibrium? This is a natural question for several reasons. Learning algorithms resemble the behavior of players in many naturally arising games, and thus results on the convergence or non-convergence properties of such dynamics may inform our understanding of the applicability of Nash equilibria as a plausible solution concept in some settings. A second reason for asking this question is in the hope of being able to prove an impossibility result, not dependent on complexity assumptions, for computing Nash equilibria via a restricted class of reasonable algorithms. In this work, we begin to answer this question by considering the dynamics of the standard multiplicative weights update learning algorithms (which are known to converge to a Nash equilibrium for zero-sum games). We revisit a 3×3 game defined by Shapley [10] in the 1950s in order to establish that fictitious play does not converge in general games. For this simple game, we show via a potential function argument that in a variety of settings the multiplicative updates algorithm impressively fails to find the unique Nash equilibrium, in that the cumulative distributions of players produced by learning dynamics actually drift away from the equilibrium.
The solid state structures of the high and low temperature phases of dimethylcadmium.
Hanke, Felix; Hindley, Sarah; Jones, Anthony C; Steiner, Alexander
2016-08-01
The solid state structure of dimethylcadmium, a classic organometallic compound with a long history, has remained elusive for almost a century. X-ray crystallography and density functional theory reveal similar phase behaviour as in dimethylzinc. The high temperature tetragonal phase, α-Me2Cd, exhibits two-dimensional disorder, while the low temperature monoclinic phase, β-Me2Cd, is ordered. Both phases contain linearly coordinated cadmium atoms. While the methyl groups are staggered in the α-phase, they are eclipsed in the β-phase. PMID:27457504
Interfacial Charge Transfer States in Condensed Phase Systems
NASA Astrophysics Data System (ADS)
Vandewal, Koen
2016-05-01
Intermolecular charge transfer (CT) states at the interface between electron-donating (D) and electron-accepting (A) materials in organic thin films are characterized by absorption and emission bands within the optical gap of the interfacing materials. CT states efficiently generate charge carriers for some D-A combinations, and others show high fluorescence quantum efficiencies. These properties are exploited in organic solar cells, photodetectors, and light-emitting diodes. This review summarizes experimental and theoretical work on the electronic structure and interfacial energy landscape at condensed matter D-A interfaces. Recent findings on photogeneration and recombination of free charge carriers via CT states are discussed, and relations between CT state properties and optoelectronic device parameters are clarified.
Interfacial Charge Transfer States in Condensed Phase Systems.
Vandewal, Koen
2016-05-27
Intermolecular charge transfer (CT) states at the interface between electron-donating (D) and electron-accepting (A) materials in organic thin films are characterized by absorption and emission bands within the optical gap of the interfacing materials. CT states efficiently generate charge carriers for some D-A combinations, and others show high fluorescence quantum efficiencies. These properties are exploited in organic solar cells, photodetectors, and light-emitting diodes. This review summarizes experimental and theoretical work on the electronic structure and interfacial energy landscape at condensed matter D-A interfaces. Recent findings on photogeneration and recombination of free charge carriers via CT states are discussed, and relations between CT state properties and optoelectronic device parameters are clarified. PMID:26980308
Topological phases for bound states moving in a finite volume
Bour, Shahin; Koenig, Sebastian; Hammer, H.-W.; Lee, Dean; Meissner, Ulf-G.
2011-11-01
We show that bound states moving in a finite periodic volume have an energy correction which is topological in origin and universal in character. The topological volume corrections contain information about the number and mass of the constituents of the bound states. These results have broad applications to lattice calculations involving nucleons, nuclei, hadronic molecules, and cold atoms. We illustrate and verify the analytical results with several numerical lattice calculations.
Chemical equilibria of rare earth oxides in glow-discharge mass spectrometry
Mei, Y.
1992-01-01
This research centers around method development and fundamental exploration of the rare earth elements (REE) in glow discharge mass spectrometry (GDMS). The capability of GDMS to analyze directly solids materials eliminates the sample dissolution and preconcentration steps required by many other methods. The simplicity of sample preparation and instrumental operation makes GDMS a promising analytical technique for the field of earth science. Initial studies were dedicated to improving the detection sensitivity of GDMS in analyzing the REE. This was accomplished by eliminating water contamination, a factor that was found to prevent the conversion of the rare earth oxidized to their atomic form in the glow discharge plasma. Methods experimented for water elimination included the uses of both a cryogenic cooling device and getter reagents. When used to determine the REE concentrations in a standard rock sample, the chemical elimination approach yielded comparable results to that obtained by other analytical methods. Further studies focused on probing the chemical reactions involving the REE and other plasma constituents in the glow discharge. It is proposed that the availability of the atomic REE in the glow discharge is strongly influenced by the oxidant and reductant contents in the plasma. Species that contain oxygen tend to shift the redox equilibria of REE toward the formation of their oxides, whereas species that compete for oxygen help reduce the oxidant content in the plasma, and shift the REE redox equilibria toward the formation of the REE atoms. Factors that govern the reaction processes of the REE equilibria were investigated by means of plasma reagent introduction and time-resolved discharge operation. Results indicate that while redox equilibria between the elemental REE and their monoxides exist on the cathode surface and in the gas phase, interactions occurring in the gas phase are probably the main paths for this equilibration in the glow discharge.
NASA Astrophysics Data System (ADS)
Cohen, Albert; Richon, Dominique
1986-06-01
In this article, we present a new apparatus based on a static method to simultaneously measure rheological properties of a dense (liquid or liquid+solid) medium and sample phases (dense and gaseous) for analysis purposes. It was especially designed to study coal pastes in the working conditions of hydroliquefaction processes. It can also be used to study other mediums such as asphalts and polymers. The rheometer part of the apparatus was already tested and results published in a previous paper. The ability of the new apparatus to get reliable vapor-liquid equilibrium data in the range of thermal stability of chemical materials is shown as a result of measurements on the nitrogen-n-heptane system at 497.1 K and the methane-n-hexadecane system at 623.1 K and comparison to literature's data. Reproducibility tests have displayed very small data dispersion.
NASA Astrophysics Data System (ADS)
Wu, Changjun; Su, Xuping; Peng, Haoping; Liu, Ya; Tu, Hao; Wang, Jianhua
2015-10-01
Ternary Sn-Ni-V alloys were prepared and annealed at 980°C, 600°C, and 300°C for 15, 60 and 60 days, respectively. The annealed alloys were metallographically examined and the equilibrium phases formed were identified on the basis of determination of composition and x-ray diffraction analysis. The isothermal region of the ternary Sn-Ni-V system at 980°C was studied. Nine three-phase regions and more than 20 conjugate lines were detected at 980°C. The range of composition of VNi2Sn at 980°C spans 24.5-59.2 at.% V, 52.1-25.5 at.% Ni, and 15.3-23.4 at.% Sn. Its lattice constant increases with increasing V content. A sharp increase near 40.4 at.% V is indicative of a second-order transition. It is believed that atomic site occupation changed when the V content was >40.4 at.%. The maximum solubility of V in Ni3Sn2 can reach 23.3 at.%; that in Ni3Sn is below 0.6 at.%. Up to 3.4 at.% Ni dissolves in V3Sn. The Sn-rich corner of the Sn-Ni-V system at 600°C and 300°C was also investigated experimentally. The solubility of Ni in VSn2 and V in Ni3Sn4 at 600°C and 300°C are both less than 0.5 at.%.
Ultrafast electronic relaxation of excited state vitamin B 12 in the gas phase
NASA Astrophysics Data System (ADS)
Shafizadeh, Niloufar; Poisson, Lionel; Soep, Benoıˆt
2008-06-01
The time evolution of electronically excited vitamin B 12 (cyanocobalamin) has been observed for the first time in the gas phase. It reveals an ultrafast decay to a state corresponding to metal excitation. This decay is interpreted as resulting from a ring to metal electron transfer. This opens the observation of the excited state of other complex biomimetic systems in the gas phase, the key to the characterisation of their complex evolution through excited electronic states.
NASA Astrophysics Data System (ADS)
Saukko, E.; Lambe, A. T.; Massoli, P.; Koop, T.; Wright, J. P.; Croasdale, D. R.; Pedernera, D. A.; Onasch, T. B.; Laaksonen, A.; Davidovits, P.; Worsnop, D. R.; Virtanen, A.
2012-04-01
There is mounting evidence showing that tropospheric secondary organic aerosol (SOA) may exist in a phase state other than liquid, namely semi-solid or solid amorphous. The solid or semi-solid, high viscosity material may have significantly higher lifetime in an oxidizing atmosphere than low viscosity liquid due to mass transfer limitations in the particle bulk. In this work we report a systematic study of the phase state of SOA particles produced by photo-oxidation of several volatile organic compound (VOC) precursors in a potential aerosol mass (PAM) flow tube reactor. The phase state of the particles was studied by their bounce behaviour upon impaction on a polished steel plate in a low pressure impactor. The SOA oxidation level (O/C) was determined by an Aerodyne high resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) The phase state for several types of SOA from different surrogate anthropogenic and biogenic precursors, produced at a wide range of oxidation conditions, were studied at a range of relative humidities. We report the solid or semi-solid phase state of SOA produced from cyclic and terpene precursors used in the study up to at least 50 % relative humidity. Furthermore, adding sulfur dioxide into the reaction chamber yielded liquefied particles, while particles formed from oxidation of pure organic precursor were solid or semi-solid. For a long-chain alkane precursor a liquid-like SOA at low oxidation level was produced, but upon increasing the oxidation level, the formed particles became more solid. While the bounce behaviour of the particles had no single explaining factor for all experiments, the precursor molar mass was seen to correlate with more solid phase at higher humidities in cases with cyclic or terpene precursor.
Isothermal Multiphase Flash Calculations with the PC-SAFT Equation of State
Justo-Garcia, Daimler N.; Garcia-Sanchez, Fernando; Romero-Martinez, Ascencion
2008-03-05
A computational approach for isothermal multiphase flash calculations with the PC-SAFT (Perturbed-Chain Statistical Associating Fluid Theory) equation of state is presented. In the framework of the study of fluid phase equilibria of multicomponent systems, the general multiphase problem is the single most important calculation which consists of finding the correct number and types of phases and their corresponding equilibrium compositions such that the Gibbs energy of the system is a minimum. For solving this problem, the system Gibbs energy was minimized using a rigorous method for thermodynamic stability analysis to find the most stable state of the system. The efficiency and reliability of the approach to predict and calculate complex phase equilibria are illustrated by solving three typical problems encountered in the petroleum industry.
NASA Astrophysics Data System (ADS)
Yuan, Haojie
1992-09-01
Thin films of pure germanium-carbon alloys (Ge _{rm x}C _{rm 1-x} with 0 <=q x <=q 1) have been grown on Si and Al_2O_3 substrates by pulsed laser ablation in a high vacuum chamber. The films were analyzed by x-ray 0-20 diffraction (XRD), x-ray photoelectron spectroscopy (XPS), Auger electron spectroscopy (AES), conductivity measurements and optical absorption spectroscopy. The analyses of these new materials showed that films of all compositions were amorphous, free of contamination and uniform in composition. By changing the film composition, the optical band gap of these semiconducting films was varied from 0.00 eV to 0.85 eV for x = 0.0 to 1.0 respectively. According to the AES results, the carbon atoms in the Ge-C alloy thin film samples have a bonding structure that is a mixture of sp^2 and sp^3 hybridizations. The presence of the sp^2 C is apparently what causes the bandgap of amorphous Ge-C alloys to decrease with increasing carbon concentration. The solidus portion of the ternary phase diagrams of the type M-Si-O, where M = Mg, Ca, Sr, Ba, Sc, Y, La, Ti, Zr and Hf have been derived at 298K and 1 atm oxygen partial pressure by investigating the bulk reactions possible in these systems. These phase diagrams, which have been determined by experiments and by calculations using thermodynamic data available, can be used to predict the occurrence of the reaction products or the stability of the phases present at the interfaces between different solid materials. Hence, they provide guides in designing thin film structures and in selecting candidate materials to form chemically stable interfaces. A research effort has been made on the investigation of the growth of diamond thin films from a carbon containing solid-CI_4, using laser ablation technique. The film grown by laser ablation from CI _4 is mainly composed of carbon with very small amount of oxygen and iodine as indicated by x-ray photoelectron spectroscopy data. The Auger electron spectroscopy result shows
Discontinuous phase transition in an annealed multi-state majority-vote model
NASA Astrophysics Data System (ADS)
Li, Guofeng; Chen, Hanshuang; Huang, Feng; Shen, Chuansheng
2016-07-01
In this paper, we generalize the original majority-vote (MV) model with noise from two states to arbitrary q states, where q is an integer no less than two. The main emphasis is paid to the comparison on the nature of phase transitions between the two-state MV (MV2) model and the three-state MV (MV3) model. By extensive Monte Carlo simulation and mean-field analysis, we find that the MV3 model undergoes a discontinuous order-disorder phase transition, in contrast to a continuous phase transition in the MV2 model. A central feature of such a discontinuous transition is a strong hysteresis behavior as noise intensity goes forward and backward. Within the hysteresis region, the disordered phase and ordered phase are coexisting.
Amplitude-phase coupling drives chimera states in globally coupled laser networks
NASA Astrophysics Data System (ADS)
Böhm, Fabian; Zakharova, Anna; Schöll, Eckehard; Lüdge, Kathy
2015-04-01
For a globally coupled network of semiconductor lasers with delayed optical feedback, we demonstrate the existence of chimera states. The domains of coherence and incoherence that are typical for chimera states are found to exist for the amplitude, phase, and inversion of the coupled lasers. These chimera states defy several of the previously established existence criteria. While chimera states in phase oscillators generally demand nonlocal coupling, large system sizes, and specially prepared initial conditions, we find chimera states that are stable for global coupling in a network of only four coupled lasers for random initial conditions. The existence is linked to a regime of multistability between the synchronous steady state and asynchronous periodic solutions. We show that amplitude-phase coupling, a concept common in different fields, is necessary for the formation of the chimera states.
1982-05-17
The State of Illinois has applied for Interim Authorization of its hazardous waste program under Subtitle C of the Resource Conservation and Recovery Act of 1976, as amended (RCRA) and EPA guidelines for the approval of State hazardous waste programs (40 CFR Part 123, Subpart F). USEPA has reviewed the Illinois hazardous waste program and has determined that the Illinois hazardous waste program is substantially equivalent to the Federal program. USEPA is hereby granting Phase I Interim Authorization to Illinois to operate a hazardous waste program in lieu of Phase I of the Federal hazardous waste program in its jurisdiction. PMID:10278121
Loss resilience for two-qubit state transmission using distributed phase sensitive amplification
Dailey, James; Agarwal, Anjali; Toliver, Paul; Peters, Nicholas A.
2015-11-12
We transmit phase-encoded non-orthogonal quantum states through a 5-km long fibre-based distributed optical phase-sensitive amplifier (OPSA) using telecom-wavelength photonic qubit pairs. The gain is set to equal the transmission loss to probabilistically preserve input states during transmission. While neither state is optimally aligned to the OPSA, each input state is equally amplified with no measurable degradation in state quality. These results promise a new approach to reduce the effects of loss by encoding quantum information in a two-qubit Hilbert space which is designed to benefit from transmission through an OPSA.
Loss resilience for two-qubit state transmission using distributed phase sensitive amplification
Dailey, James M.; Agarwal, Anjali; Toliver, Paul; Peters, Nicholas A.
2015-01-01
We transmit phase-encoded non-orthogonal quantum states through a 5-km long fibre-based distributed optical phase-sensitive amplifier (OPSA) using telecom-wavelength photonic qubit pairs. The gain is set to equal the transmission loss to probabilistically preserve input states during transmission. While neither state is optimally aligned to the OPSA, each input state is equally amplified with no measurable degradation in state quality. These results promise a new approach to reduce the effects of loss by encoding quantum information in a two-qubit Hilbert space which is designed to benefit from transmission through an OPSA. PMID:26559465
Loss resilience for two-qubit state transmission using distributed phase sensitive amplification.
Dailey, James M; Agarwal, Anjali; Toliver, Paul; Peters, Nicholas A
2015-01-01
We transmit phase-encoded non-orthogonal quantum states through a 5-km long fibre-based distributed optical phase-sensitive amplifier (OPSA) using telecom-wavelength photonic qubit pairs. The gain is set to equal the transmission loss to probabilistically preserve input states during transmission. While neither state is optimally aligned to the OPSA, each input state is equally amplified with no measurable degradation in state quality. These results promise a new approach to reduce the effects of loss by encoding quantum information in a two-qubit Hilbert space which is designed to benefit from transmission through an OPSA. PMID:26559465
Loss resilience for two-qubit state transmission using distributed phase sensitive amplification
NASA Astrophysics Data System (ADS)
Dailey, James M.; Agarwal, Anjali; Toliver, Paul; Peters, Nicholas A.
2015-11-01
We transmit phase-encoded non-orthogonal quantum states through a 5-km long fibre-based distributed optical phase-sensitive amplifier (OPSA) using telecom-wavelength photonic qubit pairs. The gain is set to equal the transmission loss to probabilistically preserve input states during transmission. While neither state is optimally aligned to the OPSA, each input state is equally amplified with no measurable degradation in state quality. These results promise a new approach to reduce the effects of loss by encoding quantum information in a two-qubit Hilbert space which is designed to benefit from transmission through an OPSA.
Phase diagram of quantum critical system via local convertibility of ground state
Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng
2016-01-01
We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models. PMID:27381284
Phase diagram of quantum critical system via local convertibility of ground state
NASA Astrophysics Data System (ADS)
Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng
2016-07-01
We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models.
Phase diagram of quantum critical system via local convertibility of ground state.
Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng
2016-01-01
We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models. PMID:27381284
A molecular-thermodynamic framework for asphaltene-oil equilibria
Wu, J.; Prausnitz, J.M. |; Firoozabadi, A.
1997-02-01
Asphaltene precipitation is a perennial problem in production and refinery of crude oils. To avoid precipitation, it is useful to predict the solubility of asphaltenes in petroleum liquids as a function of temperature, pressure and liquid-phase composition. In the molecular-thermodynamic model presented here, both asphaltenes and resins are represented by pseudo-pure components, and all other components in the solution are represented by a continuous medium which affects interactions among asphaltene and resin particles. The effect of the medium on asphaltene-asphaltene, resin-asphaltene, resin-resin pair interactions is taken into account through its density and molecular-dispersion properties. To obtain expressions for the chemical potential of asphaltene and for the osmotic pressure of an asphaltene-containing solution, the authors use the integral theory of fluids coupled with the SAFT model to allow for asphaltene aggregation and for adsorption of resin on asphaltene particles. With these expressions, a variety of experimental observations can be explained including the effects of temperature, pressure and composition on the phase behavior of asphaltene-containing fluids. For engineering application, the molecular parameters in this model must be correlated to some macroproperties of oil such as density and molecular weight. When such correlations are established, it will be possible to calculate asphaltene-precipitation equilibria at a variety of conditions for realistic systems.
Semiclassical States Associated with Isotropic Submanifolds of Phase Space
NASA Astrophysics Data System (ADS)
Guillemin, V.; Uribe, A.; Wang, Z.
2016-05-01
We define classes of quantum states associated with isotropic submanifolds of cotangent bundles. The classes are stable under the action of semiclassical pseudo-differential operators and covariant under the action of semiclassical Fourier integral operators. We develop a symbol calculus for them; the symbols are symplectic spinors. We outline various applications.
Effect of long-range interactions on ion equilibria in liquid-liquid extraction
NASA Astrophysics Data System (ADS)
Dufrêche, J.-F.; Zemb, Th.
2015-02-01
We demonstrate here that equilibria of electrolytes between a water phase and an (organic) solvent phase containing amphiphilic extractants depend not only on complexation toward nearest neighbors but also on long range supramolecular interactions (LRI). Taking into account bulk, polarization and chain reorganization terms, we show that the net free energy difference associated with one metal ion transfer from water results from a strong inhibition (>25 kBT/ metal ion) due to colloidal long range interactions competing with differences in complexation considered in surpramolecular chemistry (≈-30 kBT/ metal ion). LRI also influence selectivity.
On coherent-state representations of quantum mechanics: Wave mechanics in phase space
NASA Astrophysics Data System (ADS)
Møller, Klaus B.; Jørgensen, Thomas G.; Torres-Vega, Gabino
1997-05-01
In this article we argue that the state-vector phase-space representation recently proposed by Torres-Vega and co-workers [introduced in J. Chem. Phys. 98, 3103 (1993)] coincides with the totality of coherent-state representations for the Heisenberg-Weyl group. This fact leads to ambiguities when one wants to solve the stationary Schrödinger equation in phase space and we devise two schemes for the removal of these ambiguities. The physical interpretation of the phase-space wave functions is discussed and a procedure for computing expectation values as integrals over phase space is presented. Our formal points are illustrated by two examples.
TOKAMAK EQUILIBRIA WITH CENTRAL CURRENT HOLES AND NEGATIVE CURRENT DRIVE
CHU, M.S.; PARKS, P.B.
2002-06-01
OAK B202 TOKAMAK EQUILIBRIA WITH CENTRAL CURRENT HOLES AND NEGATIVE CURRENT DRIVE. Several tokamak experiments have reported the development of a central region with vanishing currents (the current hole). Straightforward application of results from the work of Greene, Johnson and Weimer [Phys. Fluids, 3, 67 (1971)] on tokamak equilibrium to these plasmas leads to apparent singularities in several physical quantities including the Shafranov shift and casts doubts on the existence of this type of equilibria. In this paper, the above quoted equilibrium theory is re-examined and extended to include equilibria with a current hole. It is shown that singularities can be circumvented and that equilibria with a central current hole do satisfy the magnetohydrodynamic equilibrium condition with regular behavior for all the physical quantities and do not lead to infinitely large Shafranov shifts. Isolated equilibria with negative current in the central region could exist. But equilibria with negative currents in general do not have neighboring equilibria and thus cannot have experimental realization, i.e. no negative currents can be driven in the central region.
Vanderah, T.A. . E-mail: terrell.vanderah@nist.gov; Lufaso, M.W.; Adler, A.U.; Levin, I.; Nino, J.C.; Provenzano, V.; Schenck, P.K.
2006-11-15
Subsolidus phase relations have been determined for the Bi-Mn-Nb-O system in air (750-900deg. C). Phases containing Mn{sup 2+}, Mn{sup 3+}, and Mn{sup 4+} were all observed. Ternary compound formation was limited to pyrochlore (A{sub 2}B{sub 2}O{sub 6}O'), which formed a substantial solid solution region at Bi-deficient stoichiometries (relative to Bi{sub 2}(Mn,Nb){sub 2}O{sub 7}) suggesting that {approx}14-30% of the A-sites are occupied by Mn (likely Mn{sup 2+}). X-ray powder diffraction data confirmed that all Bi-Mn-Nb-O pyrochlores form with structural displacements, as found for the analogous pyrochlores with Mn replaced by Zn, Fe, or Co. A structural refinement of the pyrochlore 0.4000:0.3000:0.3000 Bi{sub 2}O{sub 3}:Mn{sub 2}O{sub 3+}/-{sub x}:Nb{sub 2}O{sub 5} using neutron powder diffraction data is reported with the A and O' atoms displaced (0.36 and 0.33A, respectively) from ideal positions to 96g sites, and with Mn{sup 2+} on A-sites and Mn{sup 3+} on B-sites (Bi{sub 1.6}Mn{sup 2+}{sub 0.4}(Mn{sup 3+}{sub 0.8}Nb{sub 1.2})O{sub 7}, Fd3-bar m (-bar 227), a=10.478(1)A); evidence of A or O' vacancies was not found. The displacive disorder is crystallographically analogous to that reported for Bi{sub 1.5}Zn{sub 0.92}Nb{sub 1.5}O{sub 6.92}, which has a similar concentration of small B-type ions on the A-sites. EELS spectra for this pyrochlore were consistent with an Mn oxidation between 2+ and 3+. Bi-Mn-Nb-O pyrochlores exhibited overall paramagnetic behavior with negative Curie-Weiss temperature intercepts, slight superparamagnetic effects, and depressed observed moments compared to high-spin, spin-only values. At 300K and 1MHz the relative dielectric permittivity of Bi{sub 1.600}Mn{sub 1.200}Nb{sub 1.200}O{sub 7} was {approx}128 with tan {delta}=0.05; however, at lower frequencies the sample was conductive which is consistent with the presence of mixed-valent Mn. Low-temperature dielectric relaxation such as that observed for Bi{sub 1.5}Zn{sub 0.92}Nb{sub 1
Kang, Y.W.
1998-01-01
Isothermal vapor-liquid equilibria for difluoromethane + hydrogen fluoride, dichlorodifluoromethane + hydrogen fluoride, and chlorine + hydrogen fluoride have been measured. The experimental data for the binary systems are correlated with the NRTL equation with the vapor-phase association model for the mixtures containing hydrogen fluoride, and the relevant parameters are presented. The binary system difluoromethane + hydrogen fluoride forms a homogeneous liquid phase, and the others form minimum boiling heterogeneous azeotropes at the experimental conditions.
Linear Stability of Equilibria of a Fluid that is a Nonconductor of Heat
NASA Astrophysics Data System (ADS)
Yudovich, V. I.
1995-02-01
Convective stability is studied in the linear approximation of equilibria of a strongly viscous fluid that is a nonconductor of heat where the fluid fills a bounded domain in a gravitational field. The corresponding system consists of the heat equation with transport in a velocity field and the steady-state Stokes system for the velocity and pressure. The latter includes an Archimedean force proportional to the temperature.It is proved that equilibria for which the temperature strictly increases upward are stable in L_2 with respect to the temperature and in W_2^2 with respect to the velocity. Here, however, perturbations may die out arbitrarily slowly (Banach-Steinhaus stability). Under rough violation of the condition of monotonicity of the temperature the equilibrium is unstable.Some critical cases of stability are also considered.Bibliography: 13 titles.
Entropy, chaos, and excited-state quantum phase transitions in the Dicke model.
Lóbez, C M; Relaño, A
2016-07-01
We study nonequilibrium processes in an isolated quantum system-the Dicke model-focusing on the role played by the transition from integrability to chaos and the presence of excited-state quantum phase transitions. We show that both diagonal and entanglement entropies are abruptly increased by the onset of chaos. Also, this increase ends in both cases just after the system crosses the critical energy of the excited-state quantum phase transition. The link between entropy production, the development of chaos, and the excited-state quantum phase transition is more clear for the entanglement entropy. PMID:27575109
Formalism for multi-fluid equilibria with flow
Steinhauer, L.C.
1999-07-01
A formalism is developed for flowing multifluid equilibria. In the standard reduced case (massless electrons, quasineutrality) this system simplifies to a pair of second-order partial differential equations for the magnetic and ion flow stream functions plus a Bernoulli equation giving the density. Each species has its own characteristic surfaces, which are the drift surfaces, and three arbitrary surface functions associated with each species. In the case of minimum energy equilibria, the surface functions are no longer arbitrary. The flowing equilibrium system is a generalization of the familiar Grad{endash}Shafranov system for magnetostatic equilibria. {copyright} {ital 1999 American Institute of Physics.}
Following the equilibria of slender elastic rods
NASA Astrophysics Data System (ADS)
Lazarus, Arnaud; Miller, James; Reis, Pedro
2012-02-01
We present a novel continuation method to characterize and quantify the equilibria of elastic rods under large geometrically nonlinear displacements and rotations. To describe the kinematics we exploit the synthetic power and computational efficiency of quaternions. The energetics of bending, stretching and torsion are all taken into account to derive the equilibrium equations which we solve using an asymptotic numerical continuation method. This provides access to the full set of analytical equilibrium branches (stable and unstable), a.k.a bifurcation diagrams. This is in contrast with the individual solution points attained by classic energy minimization or predictor-corrector techniques. We challenge our numerics for the specific problem of an extremely twisted naturally curved rod and perform a detailed comparison against a precision desktop-scale experiments. The quantification of the underlying 3D buckling instabilities and the characterization of the resulting complex configurations are in excellent agreement between numerics and experiments.
Relative equilibria of vortices in two dimensions.
Palmore, J I
1982-01-01
An old problem of the evolution of finitely many interacting point vortices in the plane is shown to be amenable to investigation by critical point theory in a way that is identical to the study of the planar n-body problem of celestial mechanics. For any choice of positive circulations of the vortices it is shown by critical point theory applied to Kirchhoff's function that there are many relative equilibria configurations. Each of these configurations gives rise to a stationary configuration of the vortices in a suitably chosen rotating coordinate system. A sharp lower bound on the number of stationary vortex configurations for the problem of point vortices interacting in the plane is given. The problem of point vortices in a circular disk is defined and it is shown that these estimates hold for stationary configurations of small size. PMID:16593155
Magnetic equilibria for X-Diverted plasmas
NASA Astrophysics Data System (ADS)
Pekker, M.; Valanju, P.; Kotschenreuther, M.; Wiley, J.; Mahajan, S.
2006-10-01
The X-divertor has been proposed to solve heat exhaust problems for reactors beyond ITER. By generating an extra X-point downstream from the main X-point, the X-divertor greatly expands magnetic flux at the divertor plates. As a result, the heat is distributed over a larger area and the line length is greatly increased. We have developed coil sets for X-diverted magnetic equilibria for many devices (NSTX, PEGASUS, EAST, HL-2A, CREST, and a CTF). These demonstrate that the XD configuration can be created for highly shaped plasmas using moderate coil currents. For reactors, all coils can be placed behind 1 m of shielding. We have also shown that XD configurations are robust to modest plasma perturbations and VDEs; this is in contrast to the sensitivity of highly tilted divertor plates.
Helical relativistic electron beam Vlasov equilibria
NASA Astrophysics Data System (ADS)
Lai, H. M.
1980-08-01
Three existing helical relativistic electron beam models are discussed and compared. Both Yoshikawa's and Lawson's models are shown to be derivable from appropriate Vlasov equilibria. A new helical Vlasov equilibrium with energy spread is presented and studied. Unlike Auer's axial current model in which the allowance of an energy spread limits the total current in the relativistic beam case, the present model, with the addition of an azimuthal current, permits solutions with arbitrarily large current. On the other hand, like the model studied by Kan and Lai, the present model leads to nonhollowed-out beam solutions in which, the larger the beam current, the more force-free is the magnetic field configuration.
Vapor-liquid equilibria for alcohol + alcohol + sodium iodide at 298.15 K
Yamamoto, H.; Fukase, K.; Shibata, J.
1996-09-01
Estimation and correlation of phase equilibria data in chemical engineering are indispensable for the design of equilibrium separation processes. If a salt, being completely nonvolatile, is added to the solvent mixture, the relative volatility generally changes; this is known as the salting-in or -out effect on vapor-liquid equilibria. Vapor-liquid equilibria for methanol + propan-1-ol + NaI, methanol + propan-2-ol + NaI, ethanol + propan-1-ol + NaI, and ethanol + propan-2-ol + NaI systems were measured at 298.15 K using a static method. The apparatus was tested by comparing results for ethanol + water and ethanol + water + CaCl{sub 2} with literature results. Results were tested for thermodynamic consistency by Herinton`s area test and point test. NaI exerted a salting-in effect on all binary alcohol solutions and the order of the salt effect of NaI was methanol + ethanol < ethanol + propan-1-ol < ethanol + propan-2-ol < methanol + propan-1-ol < methanol + propan-2-ol. Hala`s model was applied for the correlation of four alcohol + alcohol + salt systems using observed data. Calculated {beta} values in Hala`s equation were between 2.8 and 3.9 for the four alcohol + alcohol + NaI systems.
Ground states of stealthy hyperuniform potentials. II. Stacked-slider phases
NASA Astrophysics Data System (ADS)
Zhang, G.; Stillinger, F. H.; Torquato, S.
2015-08-01
Stealthy potentials, a family of long-range isotropic pair potentials, produce infinitely degenerate disordered ground states at high densities and crystalline ground states at low densities in d -dimensional Euclidean space Rd. In the previous paper in this series, we numerically studied the entropically favored ground states in the canonical ensemble in the zero-temperature limit across the first three Euclidean space dimensions. In this paper, we investigate using both numerical and theoretical techniques metastable stacked-slider phases, which are part of the ground-state manifold of stealthy potentials at densities in which crystal ground states are favored entropically. Our numerical results enable us to devise analytical models of this phase in two, three, and higher dimensions. Utilizing this model, we estimated the size of the feasible region in configuration space of the stacked-slider phase, finding it to be smaller than that of crystal structures in the infinite-system-size limit, which is consistent with our recent previous work. In two dimensions, we also determine exact expressions for the pair correlation function and structure factor of the analytical model of stacked-slider phases and analyze the connectedness of the ground-state manifold of stealthy potentials in this density regime. We demonstrate that stacked-slider phases are distinguishable states of matter; they are nonperiodic, statistically anisotropic structures that possess long-range orientational order but have zero shear modulus. We outline some possible future avenues of research to elucidate our understanding of this unusual phase of matter.
Ye Jinwu; Zhang Cunlin
2011-08-15
Recently, strong-coupling regimes of superconducting qubits or quantum dots inside a microwave circuit cavity and BEC atoms inside an optical cavity were achieved experimentally. The strong-coupling regimes in these systems were described by the Dicke model. Here, we solve the Dicke model by a 1/N expansion. In the normal state, we find a {radical}(N) behavior of the collective Rabi splitting. In the superradiant phase, we identify an important Berry phase term that has dramatic effects on both the ground state and the excitation spectra of the strongly interacting system. The single photon excitation spectrum has a low-energy quantum phase diffusion mode in imaginary time with a large spectral weight and also a high-energy optical mode with a low spectral weight. The photons are in a number squeezed state that may have wide applications in high sensitive measurements and quantum-information processing. Comparisons with exact diagonalization studies are made. Possible experimental schemes to realize the superradiant phase are briefly discussed.
Fingerprint of topological Andreev bound states in phase-dependent heat transport
NASA Astrophysics Data System (ADS)
Sothmann, Björn; Hankiewicz, Ewelina M.
2016-08-01
We demonstrate that phase-dependent heat currents through superconductor-topological insulator Josephson junctions provide a useful tool to probe the existence of topological Andreev bound states, even for multichannel surface states. We predict that in the tunneling regime topological Andreev bound states lead to a minimum of the thermal conductance for a phase difference ϕ =π , in clear contrast to a maximum of the thermal conductance at ϕ =π that occurs for trivial Andreev bound states in superconductor-normal-metal tunnel junctions. This opens up the possibility that phase-dependent heat transport can distinguish between topologically trivial and nontrivial 4 π modes. Furthermore, we propose a superconducting quantum interference device geometry where phase-dependent heat currents can be measured using available experimental technology.
Detecting critical state before phase transition of complex systems by hidden Markov model
NASA Astrophysics Data System (ADS)
Liu, Rui; Chen, Pei; Li, Yongjun; Chen, Luonan
Identifying the critical state or pre-transition state just before the occurrence of a phase transition is a challenging task, because the state of the system may show little apparent change before this critical transition during the gradual parameter variations. Such dynamics of phase transition is generally composed of three stages, i.e., before-transition state, pre-transition state, and after-transition state, which can be considered as three different Markov processes. Thus, based on this dynamical feature, we present a novel computational method, i.e., hidden Markov model (HMM), to detect the switching point of the two Markov processes from the before-transition state (a stationary Markov process) to the pre-transition state (a time-varying Markov process), thereby identifying the pre-transition state or early-warning signals of the phase transition. To validate the effectiveness, we apply this method to detect the signals of the imminent phase transitions of complex systems based on the simulated datasets, and further identify the pre-transition states as well as their critical modules for three real datasets, i.e., the acute lung injury triggered by phosgene inhalation, MCF-7 human breast cancer caused by heregulin, and HCV-induced dysplasia and hepatocellular carcinoma.
Hybrid phase transition into an absorbing state: Percolation and avalanches.
Lee, Deokjae; Choi, S; Stippinger, M; Kertész, J; Kahng, B
2016-04-01
Interdependent networks are more fragile under random attacks than simplex networks, because interlayer dependencies lead to cascading failures and finally to a sudden collapse. This is a hybrid phase transition (HPT), meaning that at the transition point the order parameter has a jump but there are also critical phenomena related to it. Here we study these phenomena on the Erdős-Rényi and the two-dimensional interdependent networks and show that the hybrid percolation transition exhibits two kinds of critical behaviors: divergence of the fluctuations of the order parameter and power-law size distribution of finite avalanches at a transition point. At the transition point global or "infinite" avalanches occur, while the finite ones have a power law size distribution; thus the avalanche statistics also has the nature of a HPT. The exponent β_{m} of the order parameter is 1/2 under general conditions, while the value of the exponent γ_{m} characterizing the fluctuations of the order parameter depends on the system. The critical behavior of the finite avalanches can be described by another set of exponents, β_{a} and γ_{a}. These two critical behaviors are coupled by a scaling law: 1-β_{m}=γ_{a}. PMID:27176256
Density and Phase State of a Confined Nonpolar Fluid.
Kienle, Daniel F; Kuhl, Tonya L
2016-07-15
Measurements of the mean refractive index of a spherelike nonpolar fluid, octamethytetracylclosiloxane (OMCTS), confined between mica sheets, demonstrate direct and conclusive experimental evidence of the absence of a first-order liquid-to-solid phase transition in the fluid when confined, which has been suggested to occur from previous experimental and simulation results. The results also show that the density remains constant throughout confinement, and that the fluid is incompressible. This, along with the observation of very large increases (many orders of magnitude) in viscosity during confinement from the literature, demonstrate that the molecular motion is limited by the confining wall and not the molecular packing. In addition, the recently developed refractive index profile correction method, which enables the structural perturbation inherent at a solid-liquid interface and that of a liquid in confinement to be determined independently, was used to show that there was no measurable excess or depleted mass of OMCTS near the mica surface in bulk films or confined films of only two molecular layers. PMID:27472123
Density and Phase State of a Confined Nonpolar Fluid
NASA Astrophysics Data System (ADS)
Kienle, Daniel F.; Kuhl, Tonya L.
2016-07-01
Measurements of the mean refractive index of a spherelike nonpolar fluid, octamethytetracylclosiloxane (OMCTS), confined between mica sheets, demonstrate direct and conclusive experimental evidence of the absence of a first-order liquid-to-solid phase transition in the fluid when confined, which has been suggested to occur from previous experimental and simulation results. The results also show that the density remains constant throughout confinement, and that the fluid is incompressible. This, along with the observation of very large increases (many orders of magnitude) in viscosity during confinement from the literature, demonstrate that the molecular motion is limited by the confining wall and not the molecular packing. In addition, the recently developed refractive index profile correction method, which enables the structural perturbation inherent at a solid-liquid interface and that of a liquid in confinement to be determined independently, was used to show that there was no measurable excess or depleted mass of OMCTS near the mica surface in bulk films or confined films of only two molecular layers.
Hybrid phase transition into an absorbing state: Percolation and avalanches
NASA Astrophysics Data System (ADS)
Lee, Deokjae; Choi, S.; Stippinger, M.; Kertész, J.; Kahng, B.
2016-04-01
Interdependent networks are more fragile under random attacks than simplex networks, because interlayer dependencies lead to cascading failures and finally to a sudden collapse. This is a hybrid phase transition (HPT), meaning that at the transition point the order parameter has a jump but there are also critical phenomena related to it. Here we study these phenomena on the Erdős-Rényi and the two-dimensional interdependent networks and show that the hybrid percolation transition exhibits two kinds of critical behaviors: divergence of the fluctuations of the order parameter and power-law size distribution of finite avalanches at a transition point. At the transition point global or "infinite" avalanches occur, while the finite ones have a power law size distribution; thus the avalanche statistics also has the nature of a HPT. The exponent βm of the order parameter is 1 /2 under general conditions, while the value of the exponent γm characterizing the fluctuations of the order parameter depends on the system. The critical behavior of the finite avalanches can be described by another set of exponents, βa and γa. These two critical behaviors are coupled by a scaling law: 1 -βm=γa .
Phase transitions of the q-state Potts model on multiply-laced Sierpinski gaskets
NASA Astrophysics Data System (ADS)
Tian, Liang; Ma, Hui; Guo, Wenan; Tang, Lei-Han
2013-05-01
We present an exact solution of the q-state Potts model on a class of generalized Sierpinski fractal lattices. The model is shown to possess an ordered phase at low temperatures and a continuous transition to the high temperature disordered phase at any q ≥ 1. Multicriticality is observed in the presence of a symmetry-breaking field. Exact renormalization group analysis yields the phase diagram of the model and a complete set of critical exponents at various transitions.
Simplified formula for mean cycle-slip time of phase-locked loops with steady-state phase error.
NASA Technical Reports Server (NTRS)
Tausworthe, R. C.
1972-01-01
Previous work shows that the mean time from lock to a slipped cycle of a phase-locked loop is given by a certain double integral. Accurate numerical evaluation of this formula for the second-order loop is extremely vexing because the difference between exponentially large quantities is involved. The presented article demonstrates a method in which a much-reduced precision program can be used to obtain the mean first-cycle slip time for a loop of arbitrary degree tracking at a specified SNR and steady-state phase error. It also presents a simple approximate formula that is asymptotically tight at higher loop SNR.
One-Dimensional Three-State Quantum Walk with Single-Point Phase Defects
NASA Astrophysics Data System (ADS)
Xu, Yong-Zhen; Guo, Gong-De; Lin, Song
2016-09-01
In this paper, we study a three-state quantum walk with a phase defect at a designated position. The coin operator is a parametrization of the eigenvectors of the Grover matrix. We numerically investigate the properties of the proposed model via the position probability distribution, the position standard deviation, and the time-averaged probability at the designated position. It is shown that the localization effect can be governed by the phase defect's position and strength, coin parameter and initial state.
Phase states of a 2D easy-plane ferromagnet with strong inclined anisotropy
Fridman, Yu. A. Klevets, F. N.; Gorelikov, G. A.; Meleshko, A. G.
2012-12-15
We investigate the spin states of a 2D film exhibiting easy-axis anisotropy and a strong single-ion inclined anisotropy whose axis forms a certain angle with the normal to the film surface. Such a system may have an angular ferromagnetic phase, a spatially inhomogeneous state, and a quadrupole phase, whose realization depends substantially on the inclined anisotropy and the orientation of the wavevector in the film plane.
SESAME 96171, a three-phase equation of state for CeO2
Chisolm, Eric D.; Day, Christy M.
2014-06-25
We describe an equation of state (EOS) for cerium (IV) oxide, CeO_{2}, that includes two solid phases and the liquid. The models and parameters used to calculate the EOS are presented in detail, and we compare with data for both crystal phases and ambient melt. We discuss complications that arise when making multiphase EOS.
On the Finiteness of Collisions and Phase-Locked States for the Kuramoto Model
NASA Astrophysics Data System (ADS)
Ha, Seung-Yeal; Kim, Hwa Kil; Ryoo, Sang Woo
2016-04-01
Synchronization phenomenon is ubiquitous in our complex systems, and many phenomenological models have been proposed and studied analytically and numerically. Among them, the Kuramoto model serves as a prototype model for the phase synchronization of weakly coupled oscillators. In this paper, we study the finiteness of collisions (crossings) among Kuramoto oscillators in the relaxation process toward the phase-locked states and the total number of phase-locked states with positive (Kuramoto) order parameters. For identical oscillators, it is well known that collisions between distinct oscillators cannot occur in finite-time, and we show that there are only a finite number of phase-locked states with positive order parameters. However, for non-identical oscillators, oscillators with different natural frequencies can cross each other in their relaxation process, and estimating the total number of phase-locked states is a nontrivial matter. We show that, for the non-identical case, asymptotic phase-locking is equivalent to the finiteness of collisions, and the total number of phase-locked states with positive order parameters is bounded above by 2^N , where N is the number of oscillators.
On the Finiteness of Collisions and Phase-Locked States for the Kuramoto Model
NASA Astrophysics Data System (ADS)
Ha, Seung-Yeal; Kim, Hwa Kil; Ryoo, Sang Woo
2016-06-01
Synchronization phenomenon is ubiquitous in our complex systems, and many phenomenological models have been proposed and studied analytically and numerically. Among them, the Kuramoto model serves as a prototype model for the phase synchronization of weakly coupled oscillators. In this paper, we study the finiteness of collisions (crossings) among Kuramoto oscillators in the relaxation process toward the phase-locked states and the total number of phase-locked states with positive (Kuramoto) order parameters. For identical oscillators, it is well known that collisions between distinct oscillators cannot occur in finite-time, and we show that there are only a finite number of phase-locked states with positive order parameters. However, for non-identical oscillators, oscillators with different natural frequencies can cross each other in their relaxation process, and estimating the total number of phase-locked states is a nontrivial matter. We show that, for the non-identical case, asymptotic phase-locking is equivalent to the finiteness of collisions, and the total number of phase-locked states with positive order parameters is bounded above by 2^N, where N is the number of oscillators.
NASA Astrophysics Data System (ADS)
Kong, Desheng; Wang, Siming; Chen, Chinping
2008-07-01
The magnetization ground states (MGSs) for a nanosized Co hollow sphere, with the outer radius, R <50 nm, have been studied numerically by micromagnetic simulation using object oriented micromagnetic framework (OOMMF). In addition to the originally known single domain and vortex-curling states, a three dimensional "onion" state with a corresponding analytical expression is proposed and confirmed as one of the ground states. Two phase diagrams, one for a single crystalline and the other for a polycrystalline nanosphere, are obtained for the three MGSs. The result reveals that the magnetic anisotropy has a significant effect on the phase line in the diagrams. The finite temperature effect and the blocking properties of the nanosphere for the magnetization reversal are discussed.
The freedom to choose neutron star magnetic field equilibria
NASA Astrophysics Data System (ADS)
Glampedakis, Kostas; Lasky, Paul D.
2016-08-01
Our ability to interpret and glean useful information from the large body of observations of strongly magnetised neutron stars rests largely on our theoretical understanding of magnetic field equilibria. We answer the following question: is one free to arbitrarily prescribe magnetic equilibria such that fluid degrees of freedom can balance the equilibrium equations? We examine this question for various models for neutron star matter; from the simplest single-fluid barotrope to more realistic non-barotropic multifluid models with superfluid/superconducting components, muons and entropy. We do this for both axi- and non-axisymmetric equilibria, and in Newtonian gravity and general relativity. We show that, in axisymmetry, the most realistic model allows complete freedom in choosing a magnetic field equilibrium whereas non-axisymmetric equilibria are never completely arbitrary.
The in-phase states of Josephson junctions stacks as attractors
Hristov, I.; Dimova, S.; Hristova, R.
2014-11-12
The aim of this investigation is to show that the coherent, in-phase states of intrinsic Josephson junctions stacks are attractors of the stacks' states when the applied external magnetic field h{sub e} and the external current γ vary within certain domains. Mathematically the problem is to find the solutions of the system of perturbed sine-Gordon equations for fixed other parameters and zero or random initial conditions. We determine the region in the plane (h{sub e}, γ), where the in-phase states are attractors of the stack's states for arbitrary initial perturbations. This is important, because the in-phase states are required for achieving terahertz radiation from the Josephson stacks.
Comparison of time/phase lags in the hard state and plateau state of GRS 1915+105
Pahari, Mayukh; Yadav, J. S.; Neilsen, Joseph; Misra, Ranjeev; Uttley, Phil
2013-12-01
We investigate the complex behavior of energy- and frequency-dependent time/phase lags in the plateau state and the radio-quiet hard (χ) state of GRS 1915+105. In our timing analysis, we find that when the source is faint in the radio, quasi-periodic oscillations (QPOs) are observed above 2 Hz and typically exhibit soft lags (soft photons lag hard photons), whereas QPOs in the radio-bright plateau state are found below 2.2 Hz and consistently show hard lags. The phase lag at the QPO frequency is strongly anti-correlated with that frequency, changing sign at 2.2 Hz. However, the phase lag at the frequency of the first harmonic is positive and nearly independent of that frequency at ∼0.172 rad, regardless of the radio emission. The lag energy dependence at the first harmonic is also independent of radio flux. However, the lags at the QPO frequency are negative at all energies during the radio-quiet state, but lags at the QPO frequency during the plateau state are positive at all energies and show a 'reflection-type' evolution of the lag energy spectra with respect to the radio-quiet state. The lag energy dependence is roughly logarithmic, but there is some evidence for a break around 4-6 keV. Finally, the Fourier-frequency-dependent phase lag spectra are fairly flat during the plateau state, but increase from negative to positive during the radio-quiet state. We discuss the implications of our results in light of some generic models.
Molecular equilibria and condensation sequences in carbon rich gases
NASA Technical Reports Server (NTRS)
Sharp, C. M.; Wasserburg, G. J.
1993-01-01
Chemical equilibria in stellar atmospheres have been investigated by many authors. Lattimer, Schramm, and Grossman presented calculations in both O rich and C rich environments and predicted possible presolar condensates. A recent paper by Cherchneff and Barker considered a C rich composition with PAH's included in the calculations. However, the condensation sequences of C bearing species have not been investigated in detail. In a carbon rich gas surrounding an AGB star, it is often assumed that graphite (or diamond) condenses out before TiC and SiC. However, Lattimer et al. found some conditions under which TiC condenses before graphite. We have performed molecular equilibrium calculations to establish the stability fields of C(s), TiC(s), and SiC(s) and other high temperature phases under conditions of different pressures and C/O. The preserved presolar interstellar dust grains so far discovered in meteorites are graphite, diamond, SiC, TiC, and possibly Al2O3.
Phase boundary of spin-polarized-current state of electrons in bilayer graphene
NASA Astrophysics Data System (ADS)
Yan, Xin-Zhong; Ma, Yinfeng; Ting, C. S.
2016-06-01
Using a four-band Hamiltonian, we study the phase boundary of spin-polarized-current state (SPCS) of interacting electrons in bilayer graphene. The model of spin-polarized-current state has previously been shown to resolve a number of experimental puzzles in bilayer graphene. The phase boundaries of the SPCS with and without the external voltage between the two layers are obtained in this work. An unusual phase boundary where there are two transition temperatures for a given carrier concentration is found at finite external voltage. The physics of this phenomenon is explained.
MOLECULAR SIMULATION OF PHASE EQUILIBRIA FOR COMPLEX FLUIDS
Athanassios Z. Panagiotopoulos
2009-09-09
The general area of this project was the development and application of novel molecular simulation methods for prediction of thermodynamic and structural properties of complex polymeric, surfactant and ionic fluids. Over this project period, we have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong or long-range interactions in these systems and have generated data for well-defined mod-els that can be used to test theories and compare to experimental data. Overall, 42 archival papers and many invited and contributed presentations and lectures have been based on work supported by this project. 6 PhD, 1 M.S. and 2 postdoctoral students have been associated with this work, as listed in the body of the report.
Phase equilibria in systems of formates with isobutyl alcohol
Seselkin, I.V.; Garber, Y.N.; Mironenko, V.F.
1985-09-01
The borate method, based on esterification with boric acid, was proposed for isolation of isobutyl alchohol. The method inv olves formation and hydrolysis of alkyl borate esters; in particular, formation and hydrolysis of triisobutyl borate. Esterification of isobutyl alcohol with boric acid is a reversible equilibrium reaction, and therefore in order to obtain high yields the water formed in the reaction must be removed. The presence of other organic compounds, which do not react with boric acid, in the mixture does not affect esterification of the alcohol. The reaction proceeds at 95-100/sup 0/ under atmospheric pressure. It was found that up to 97% of the isobutyl alcohol combines with boric acid. The resultant triisobutyl borate is isolated by ordinary distillation and then hydrolyzed to form boric acid and isobutyl alcohol.
Experimental Studies of Phase Equilibria of Meteorites and Planetary Bodies
NASA Technical Reports Server (NTRS)
Stolper, Edward M.
2005-01-01
The primary theme of this project was the application of experimental petrology and geochemistry to a variety of problems in meteoritics and planetary geology. The studies were designed to help develop constraints on the histories of primitive meteorites and their components, the environments in which they formed and evolved, and to understand quantitatively the processes involved in the evolution of igneous rocks on the earth and other planetary bodies. We undertook several projects relating to the origin of CAIs and chondrules. Systematics in the thermodynamic properties of CAI-like liquids were investigated and used to elucidate speciation of multi-valent cations and sulfide capacity of silicate melts and to constrain redox conditions and the vapor pressures of volatile species over molten chondrules. We experimentally determined vanadium speciation in meteoritic pyroxenes and in pyroxenes crystallized from CAI-like melts under very reducing conditions. We also found that bulk oxygen isotope compositions of chondrules in the moderately unequilibrated LL chondrites are related to the relative timing of plagioclase crystallization. We completed an experimental study on the vaporization of beta-SiC and SiO2 (glass or cristobalite) in reducing gases and established the conditions under which these presolar grains could have survived in the solar nebula. We expanded our technique for determining the thermodynamic properties of minerals and liquids to iron-bearing systems. We determined activity-composition relationships in Pt-Fe, Pt-Cr and Pt-Fe-Cr alloys. Results were used to determine the thermodynamic properties of chromite-picrochromite spinels including the free energy of formation of end-member FeCr2O4. We also established a new approach for evaluating Pt-Fe saturation experiments. We calculated the T-fO2 relationships in equilibrated ordinary chondrites and thereby constrained the conditions of metamorphism in their parent bodies.
Bilayer quantum Hall phase transitions and the orbifold non-Abelian fractional quantum Hall states
Barkeshli, Maissam; Wen Xiaogang
2011-09-15
We study continuous quantum phase transitions that can occur in bilayer fractional quantum Hall (FQH) systems as the interlayer tunneling and interlayer repulsion are tuned. We introduce a slave-particle gauge theory description of a series of continuous transitions from the (ppq) Abelian bilayer states to a set of non-Abelian FQH states, which we dub orbifold FQH states, of which the Z{sub 4} parafermion (Read-Rezayi) state is a special case. This provides an example in which Z{sub 2} electron fractionalization leads to non-Abelian topological phases. The naive ''ideal'' wave functions and ideal Hamiltonians associated with these orbifold states do not in general correspond to incompressible phases but, instead, lie at a nearby critical point. We discuss this unusual situation from the perspective of the pattern-of-zeros/vertex algebra frameworks and discuss implications for the conceptual foundations of these approaches. Due to the proximity in the phase diagram of these non-Abelian states to the (ppq) bilayer states, they may be experimentally relevant, both as candidates for describing the plateaus in single-layer systems at filling fractions 8/3 and 12/5 and as a way to tune to non-Abelian states in double-layer or wide quantum wells.
Geometric quantum phase for displaced states for a particle with an induced electric dipole moment
NASA Astrophysics Data System (ADS)
Lemos de Melo, J.; Bakke, K.; Furtado, C.
2016-07-01
Basing on the analogue Landau levels for a neutral particle possessing an induced electric dipole moment, we show that displaced states can be built in the presence of electric and magnetic fields. Besides, the Berry phase associated with these displaced quantum states is obtained by performing an adiabatic cyclic evolution in series of paths in parameter space.
NASA Technical Reports Server (NTRS)
Han, D.; Kim, Y. S.; Noz, Marilyn E.
1990-01-01
It is shown that the basic symmetry of two-mode squeezed states is governed by the group SP(4) in the Wigner phase space which is locally isomorphic to the (3 + 2)-dimensional Lorentz group. This symmetry, in the Schroedinger picture, appears as Dirac's two-oscillator representation of O(3,2). It is shown that the SU(2) and SU(1,1) interferometers exhibit the symmetry of this higher-dimensional Lorentz group. The mathematics of two-mode squeezed states is shown to be applicable to other branches of physics including thermally excited states in statistical mechanics and relativistic extended hadrons in the quark model.
State estimation of voltage and phase-shift transformer tap settings
Teixeira, P.A.; Brammer, S.R.; Rutz, W.L. ); Merritt, W.C.; Salmonsen, J.L. )
1992-08-01
Traditionally, state estimation algorithms have treated each transformer tap setting (voltage transformer turns ratio or phase-shift transformer angle) as a fixed parameter of the network, even though the real-time measurement may be in error or non-existent. In this paper, a new transformer tap estimation technique is presented which incorporates the function directly into the state estimation algorithm. The procedure provides for turns ratio and phase angle measurements and treats each transformer tap setting as an independent state variable. Test results for an actual 300-bus network demonstrate the tap estimation capability.
Exploring the phase space of multiple states in highly turbulent Taylor-Couette flow
NASA Astrophysics Data System (ADS)
van der Veen, Roeland C. A.; Huisman, Sander G.; Dung, On-Yu; Tang, Ho L.; Sun, Chao; Lohse, Detlef
2016-06-01
We investigate the existence of multiple turbulent states in highly turbulent Taylor-Couette flow in the range of Ta =1011 to 9 ×1012 by measuring the global torques and the local velocities while probing the phase space spanned by the rotation rates of the inner and outer cylinders. The multiple states are found to be very robust and are expected to persist beyond Ta =1013 . The rotation ratio is the parameter that most strongly controls the transitions between the flow states; the transitional values only weakly depend on the Taylor number. However, complex paths in the phase space are necessary to unlock the full region of multiple states. By mapping the flow structures for various rotation ratios in a Taylor-Couette setup with an equal radius ratio but a larger aspect ratio than before, multiple states are again observed. Here they are characterized by even richer roll structure phenomena, including an antisymmetrical roll state.
The steady-state phase distribution of the motor switch complex model of Halobacterium salinarum.
del Rosario, Ricardo C H; Diener, Francine; Diener, Marc; Oesterhelt, Dieter
2009-12-01
Steady-state analysis is performed on the kinetic model for the switch complex of the flagellar motor of Halobacterium salinarum (Nutsch et al.). The existence and uniqueness of a positive steady-state of the system is established and it is demonstrated why the steady-state is centered around the competent phase, a state of the motor in which it is able to respond to light stimuli. It is also demonstrated why the steady-state shifts to the refractory phase when the steady-state value of the response regulator CheYP increases. This work is one aspect of modeling in systems biology wherein the mathematical properties of a model are established. PMID:19857501
Two-dimensional magnetohydrodynamic equilibria with flow and studies of equilibria fluctuations
Agim, Y.Z.
1989-08-01
A set of reduced ideal MHD equations is derived to investigate equilibria of plasmas with mass flow in general two-dimensional geometry. These equations provide a means of investigating the effects of flow on self-consistent equilibria in a number of new two-dimensional configurations such as helically symmetric configurations with helical axis, which are relevant to stellarators, as well as axisymmetric configurations. It is found that as in the axisymmetric case, general two-dimensional flow equilibria are governed by a second-order quasi-linear partial differential equation for a magnetic flux function, which is coupled to a Bernoulli-type equation for the density. The equation for the magnetic flux function becomes hyperbolic at certain critical flow speeds which follow from its characteristic equation. When the equation is hyperbolic, shock phenomena may exist. As a particular example, unidirectional flow along the lines of symmetry is considered. In this case, the equation mentioned above is always elliptic. An exact solution for the case of helically symmetric unidirectional flow is found and studied to determine flow effects on the magnetic topology. In second part of this thesis, magnetic fluctuations due to the thermally excited MHD waves are investigated using fluid and kinetic models to describe stable, uniform, compressible plasma in the range above the drift wave frequency and below the ion cyclotron frequency. It is shown that the fluid model with resistivity yields spectral densities which are roughly Lorentzian, exhibit equipartition with no apparent cutoff in wavenumber space and a Bohm-type diffusion coefficient. Under certain conditions, the ensuing transport may be comparable to classical values. For a phenomenological cutoff imposed on the spectrum, the typical fluctuating-to-equilibrium magnetic field ratio is found to be of the order of 10 {sup {minus}10}.
Reconstruction of photon number conditioned states using phase randomized homodyne measurements
NASA Astrophysics Data System (ADS)
Chrzanowski, H. M.; Assad, S. M.; Bernu, J.; Hage, B.; Lund, A. P.; Ralph, T. C.; Lam, P. K.; Symul, T.
2013-05-01
We experimentally demonstrate the reconstruction of a photon number conditioned state without using a photon number discriminating detector. By using only phase randomized homodyne measurements, we reconstruct up to the three photon subtracted squeezed vacuum state. The reconstructed Wigner functions of these states show regions of pronounced negativity, signifying the non-classical nature of the reconstructed states. The techniques presented allow for complete characterization of the role of a conditional measurement on an ensemble of states, and might prove useful in systems where photon counting still proves technically challenging.
Tokamak equilibria and edge stability when non-axisymmetric fields are applied
NASA Astrophysics Data System (ADS)
Ham, C. J.; Chapman, I. T.; Simpson, J.; Suzuki, Y.
2015-05-01
Tokamaks are traditionally viewed as axisymmetric devices. However this is not always true, for example in the presence of saturated instabilities, error fields, or resonant magnetic perturbations (RMPs) applied for edge localized mode (ELM) control. We use the VMEC code (Hirshman and Whitson 1983 Phys. Fluids 26 3553) to calculate three dimensional equilibria by energy minimization for tokamak plasmas. MAST free boundary equilibria have been calculated with profiles for plasma pressure and current derived from two dimensional reconstruction. It is well known that ELMs will need to be controlled in ITER to prevent damage that may limit the lifetime of the machine (Loarte et al 2003 Plasma Phys. Control. Fusion 45 1549). ELM control has been demonstrated on several tokamaks including MAST (Kirk et al 2013 Nucl. Fusion 53 043007). However the application of RMPs causes the plasma to gain a displacement or corrugation (Liu et al 2011 Nucl. Fusion 51 083002). Previous work has shown that the phase and size of these corrugations is in agreement with experiment (Chapman et al 2012 Plasma Phys. Control. Fusion 54 105013). The interaction of these corrugations with the plasma control system (PCS) may cause high heat loads at certain toroidal locations if care is not taken (Chapman et al 2014 Plasma Phys. Control. Fusion 56 075004). VMEC assumes nested flux surfaces but this assumption has been relaxed in other stellarator codes. These codes allow equilibria where magnetic islands and stochastic regions can form. We show some initial results using the HINT2 code (Suzuki et al 2006 Nucl. Fusion 46 L19). The Mercier stability of VMEC equilibria with RMPs applied is calculated. The geodesic curvature contribution can be strongly influenced by helical Pfirsch-Schlüter currents driven by the applied RMPs. ELM mitigation is not fully understood but one of the factors that influences peeling-ballooning stability, which is linked to ELMs, is a three dimensional corrugation of the
Chou, I.-Ming; Sterner, S.M.; Pitzer, Kenneth S.
1992-01-01
The sylvite liquidus in the binary system KCl-H2O and the liquidus in the ternary system NaCl-KCl-H2O were determined by using isobaric differential thermal analysis (DTA) cooling scans at pressures up to 2 kbars. Sylvite solubilities along the three-phase curve in the binary system KCl-H2O were obtained by the intersection of sylvite-liquidus isopleths with the three-phase curve in a P-T plot. These solubility data can be represented by the equation Wt.% KCl (??0.2) = 12.19 + 0.1557T - 5.4071 ?? 10-5 T2, where 400 ??? T ??? 770??C. These data are consistent with previous experimental observations. The solidus in the binary system NaCl-KCl was determined by using isobaric DTA heating scans at pressures up to 2 kbars. Using these liquidus and solidus data and other published information, a thermodynamic-PTX analysis of solid-liquid equilibria at high pressures and temperatures for the ternary system has been performed and is presented in an accompanying paper (Part V of this series). However, all experimental liquidus, solidus, and solvus data used in this analysis are summarized in this report (Part IV) and they are compared with the calculated values based on the analysis. ?? 1992.
Singular Isothermal Disks. Paper 2; Nonaxiymmetric Bifurcations and Equilibria
NASA Technical Reports Server (NTRS)
Galli, Danielle; Shu, Frank H.; Laughlin, Gregory; Lizano, Susana
2000-01-01
We review the difficulties of the classical fission and fragmentation hypotheses for the formation of binary and multiple stars. A crucial missing ingredient in previous theoretical studies is the inclusion of dynamically important levels of magnetic fields. As a minimal model for a candidate presursor to the formation of binary and multiple stars, we therefore formulate and solve the problem of the equilibria of isopedically magnetized, singular isothermal disks, without the assumption of axial symmetry. Considerable analytical progress can be made if we restrict our attention to models that are scale-free, i.e., that have surface densities that vary inversely with distance omega from the rotation axis of the system. In agreement with earlier analysis by Syer and Tremaine, we find that lopsided (M = 1) configurations exist at any dimensionless rotation rate, including zero. Multiple-lobed (M = 2, 3, 4, ...) configurations bifurcate from an underlying axisymmetric sequence at progressively higher dimensionless rates of rotation, but such nonaxisymmetric sequences always terminate in shockwaves before they have a chance to fission into M = 2, 3, 4, ... separate bodies. On the basis of our experience in this paper, we advance the hypothesis that binary and multiple star-formation from smooth (i.e., not highly turbulent) starting states that are supercritical but in unstable mechanical balance requires the rapid (i.e., dynamical) loss of magnetic flux at some stage of the ensuing gravitational collapse.
Polarization transfer solid-state NMR for studying surfactant phase behavior.
Nowacka, Agnieszka; Mohr, Parveen Choudhary; Norrman, Jens; Martin, Rachel W; Topgaard, Daniel
2010-11-16
The phase behavior of amphiphiles, e.g., lipids and surfactants, at low water content is of great interest for many technical and pharmaceutical applications. When put in contact with air having a moderate relative humidity, amphiphiles often exhibit coexistence between solid and liquid crystalline phases, making their complete characterization difficult. This study describes a (13)C solid-state NMR technique for the investigation of amphiphile phase behavior in the water-poor regime. While the (13)C chemical shift is an indicator of molecular conformation, the (13)C signal intensities obtained with the CP and INEPT polarization transfer schemes yield information on molecular dynamics. A theoretical analysis incorporating the effect of molecular segment reorientation, with the correlation time τ(c) and order parameter S, shows that INEPT is most efficient for mobile segments with τ(c) < 0.01 μs and S < 0.05, while CP yields maximal signal for rigid segments with τ(c) > 10 μs and/or S > 0.5 under typical solid-state NMR experimental conditions. For liquid crystalline phases, where τ(c) < 0.01 μs and 0 < S < 0.3, the observed CP and INEPT intensities serve as a gauge of S. The combination of information on molecular conformation and dynamics permits facile phase diagram determination for systems with solid crystalline, solid amorphous, anisotropic liquid crystalline, and isotropic liquid (crystalline) phases as demonstrated by experiments on a series of reference systems with known phase structure. Three solid phases (anhydrous crystal, dihydrate, gel), two anisotropic liquid crystalline phases (normal hexagonal, lamellar), and two isotropic liquid crystalline phases (micellar cubic, bicontinuous cubic) are identified in the temperature-composition phase diagram of the cetyltrimethylammonium succinate/water system. Replacing the succinate counterion with DNA prevents the formation of phases other than hexagonal and leads to a general increase of τ(c). PMID
Exotic multi-quark states in the deconfined phase from gravity dual models
NASA Astrophysics Data System (ADS)
Burikham, P.; Chatrabhuti, A.; Hirunsirisawat, E.
2009-05-01
In the deconfined phase of quark-gluon plasma, it seems that most of the quarks, antiquarks and gluons should be effectively free in the absence of the linear confining potential. However, the remaining Coulomb-type potential between quarks in the plasma could still be sufficiently strong that certain bound states, notably of heavy quarks such as J/ψ are stable even in the deconfined plasma up to a certain temperature. Baryons can also exist in the deconfined phase provided that the density is sufficiently large. We study three kinds of exotic multi-quark bound states in the deconfined phase of quark-gluon plasma from gravity dual models in addition to the normal baryon. They are k-baryon, (N+bar k)-baryon and a bound state of j mesons which we call ``j-mesonance''. Binding energies and screening lengths of these exotic states are studied and are found to have similar properties to those of mesons and baryons at the leading order. Phase diagram for the exotic nuclear phases is subsequently studied in the Sakai-Sugimoto model. Even though the exotics are less stable than normal baryons, in the region of high chemical potential and low temperature, they are more stable thermodynamically than the vacuum and chiral-symmetric quark-gluon plasma phases (χS-QGP).
Optical manipulation of the Berry phase in a solid-state spin qubit
NASA Astrophysics Data System (ADS)
Yale, Christopher G.; Heremans, F. Joseph; Zhou, Brian B.; Auer, Adrian; Burkard, Guido; Awschalom, David D.
2016-03-01
Phase relations between quantum states represent a resource for storing and processing quantum information. Although quantum phases are commonly controlled dynamically by tuning energetic interactions, the use of geometric phases that accumulate during cyclic evolution may offer superior robustness to noise. To date, demonstrations of geometric phase in solid-state systems employ microwave fields that have limited spatial resolution. Here, we demonstrate an all-optical method to accumulate a geometric phase, the Berry phase, in an individual nitrogen-vacancy centre in diamond. Using stimulated Raman adiabatic passage controlled by diffraction-limited laser light, we loop the nitrogen-vacancy centre's spin around the Bloch sphere to enclose an arbitrary Berry phase. We investigate the limits of this control due to the loss of adiabaticity and decoherence, as well as its robustness to noise introduced into the experimental control parameters. These techniques set the foundation for optical geometric manipulation in photonic networks of solid-state qubits linked and controlled by light.
Topological phases protected by reflection symmetry and cross-cap states
NASA Astrophysics Data System (ADS)
Cho, Gil Young; Hsieh, Chang-Tse; Morimoto, Takahiro; Ryu, Shinsei
2015-05-01
Twisting symmetries provides an efficient method to diagnose symmetry-protected topological (SPT) phases. In this paper, edge theories of (2+1)-dimensional topological phases protected by reflection as well as other symmetries are studied by twisting reflection symmetry, which effectively puts the edge theories on an unoriented space-time, such as the Klein bottle. A key technical step taken in this paper is the use of the so-called cross-cap states, which encode entirely the unoriented nature of space-time, and can be obtained by rearranging the space-time geometry and exchanging the role of space and time coordinates. When the system is in a nontrivial SPT phase, we find that the corresponding cross-cap state is noninvariant under the action of the symmetries of the SPT phase, but acquires an anomalous phase. This anomalous phase, with a proper definition of a reference state, on which symmetry acts trivially, reproduces the known classification of (2+1)-dimensional bosonic and fermionic SPT phases protected by reflection symmetry, including in particular the Z8 classification of topological crystalline superconductors protected by reflection and time-reversal symmetries.
PARALLEL ASSAY OF OXYGEN EQUILIBRIA OF HEMOGLOBIN
Lilly, Laura E.; Blinebry, Sara K.; Viscardi, Chelsea M.; Perez, Luis; Bonaventura, Joe; McMahon, Tim J.
2013-01-01
Methods to systematically analyze in parallel the function of multiple protein or cell samples in vivo or ex vivo (i.e. functional proteomics) in a controlled gaseous environment have thus far been limited. Here we describe an apparatus and procedure that enables, for the first time, parallel assay of oxygen equilibria in multiple samples. Using this apparatus, numerous simultaneous oxygen equilibrium curves (OECs) can be obtained under truly identical conditions from blood cell samples or purified hemoglobins (Hbs). We suggest that the ability to obtain these parallel datasets under identical conditions can be of immense value, both to biomedical researchers and clinicians who wish to monitor blood health, and to physiologists studying non-human organisms and the effects of climate change on these organisms. Parallel monitoring techniques are essential in order to better understand the functions of critical cellular proteins. The procedure can be applied to human studies, wherein an OEC can be analyzed in light of an individual’s entire genome. Here, we analyzed intraerythrocytic Hb, a protein that operates at the organism’s environmental interface and then comes into close contact with virtually all of the organism’s cells. The apparatus is theoretically scalable, and establishes a functional proteomic screen that can be correlated with genomic information on the same individuals. This new method is expected to accelerate our general understanding of protein function, an increasingly challenging objective as advances in proteomic and genomic throughput outpace the ability to study proteins’ functional properties. PMID:23827235
Kinetic equilibria of very high- β plasmas
NASA Astrophysics Data System (ADS)
Steinhauer, Loren; TAE Team
2015-11-01
Plasma equilibria with many large ion orbits, such as an advanced beam-driven field-reversed configuration, are neither static (Grad-Shafranov) nor describable as a flowing, multi-fluid. A fully-kinetic treatment of the ions is essential for such high- β plasmas. A kinetic equilibrium is needed to properly support realistic stability and transport analyses, both of which are strongly affected by large-orbit ions. A hybrid equilibrium model has been developed with a fully-kinetic treatment of both thermal ions and a rapidly-rotating ``beam-ion'' component, such as produced by neutral beam injection, relevant to the C-2U experiments at TAE. It employs analytic Vlasov solutions in that the distribution depends only on the two constants of motion, the Hamiltonian (H) and the canonical angular momentum (Pθ) . Electrons are treated as a pressure-bearing fluid. Since realistic forms of f (H ,Pθ) are affected by collisions, f is limited to solutions of a simplified Fokker-Planck equation. Importantly, a kinetic end-loss condition applies to unconfined ions, using a particle sink at a rate consistent with Monte-Carlo-like simulations of end loss accounting for a strong end mirror.
Tearing Mode Stability of Evolving Toroidal Equilibria
NASA Astrophysics Data System (ADS)
Pletzer, A.; McCune, D.; Manickam, J.; Jardin, S. C.
2000-10-01
There are a number of toroidal equilibrium (such as JSOLVER, ESC, EFIT, and VMEC) and transport codes (such as TRANSP, BALDUR, and TSC) in our community that utilize differing equilibrium representations. There are also many heating and current drive (LSC and TORRAY), and stability (PEST1-3, GATO, NOVA, MARS, DCON, M3D) codes that require this equilibrium information. In an effort to provide seamless compatibility between the codes that produce and need these equilibria, we have developed two Fortran 90 modules, MEQ and XPLASMA, that serve as common interfaces between these two classes of codes. XPLASMA provides a common equilibrium representation for the heating and current drive applications while MEQ provides common equilibrium and associated metric information needed by MHD stability codes. We illustrate the utility of this approach by presenting results of PEST-3 tearing stability calculations of an NSTX discharge performed on profiles provided by the TRANSP code. Using the MEQ module, the TRANSP equilibrium data are stored in a Fortran 90 derived type and passed to PEST3 as a subroutine argument. All calculations are performed on the fly, as the profiles evolve.
Free-boundary magnetohydrodynamic equilibria with flow
Schmitt, R. F.; Park, G. Y.; Guazzotto, L.; Strauss, H.; Chang, C.-S.
2011-02-15
The finite-element M3D code [W. Park et al., Phys. Plasmas 6, 1796 (1999)] has been modified to include a free-boundary equilibrium solver with arbitrary toroidal and poloidal flows. With this modification, the M3D code now has the capability to self-consistently model two essential ingredients necessary for equilibrium calculations in the edge region, namely, free-boundary and arbitrary flow. As a free-boundary code, M3D includes the separatrix and scrape-off layer regions in the equilibrium calculation. Poloidal flows in the subsonic, supersonic, and transonic regimes can be calculated with the new version of the M3D code. Calculation results show that the presence of equilibrium flows, in particular those next to the plasma boundary, can considerably influence the position of the X-point and magnetic separatrix shape/location and hence the position of the strike point on the divertor plates. Moreover, it is shown that poloidal flow is not a rigid-body rotation, with the fastest flows occurring on the inboard side of the plasma. A numerical confirmation of the ''de Laval nozzle'' model of Betti and Freidberg [R. Betti and J. P. Freidberg, Phys. Plasmas 7, 2439 (2000)] for free-boundary equilibrium calculations is obtained, with the formation of the predicted discontinuities between regions of subsonic and supersonic flows (with respect to the poloidal sound speed). Finally, a detailed comparison between isentropic and isothermal equilibria is presented, showing qualitative analogies and quantitative differences.
NASA Astrophysics Data System (ADS)
Sessions, Sharon; Sentic, Stipo; Raymond, David
2013-03-01
Understanding mechanisms of convective organization is currently an important problem in tropical meteorology. Recent numerical simulations show that the tendency for deep tropical convection to self-aggregate increases as sea surface temperatures (SSTs) increase. This has significant implications for hurricane genesis in a warming climate. Investigating the conditions over which convection self-aggregates requires large domains and is therefore computationally expensive. An alternative approach utilizes the analogy between multiple equilibria in limited domain simulations, and the dry and precipitating regions in a large domain with self-aggregated convection. Multiple equilibria refers to a steady state which either exhibits a completely dry troposphere or persistent precipitating deep convection under identical forcing conditions. The large scale circulation is parameterized based on the assumption that horizontal gradients in temperature are small in the tropics. Understanding the mechanisms which permit multiple equilibria on small domains is a computationally economic approach to understanding self-aggregation. We show how multiple equilibria depend on SSTs, and thus provide insight to self-aggregation in a warming climate. This work supported by NSF grant number AGS-1056254
Role of the aerosol phase state in ammonia/amines exchange reactions.
Chan, Lap P; Chan, Chak K
2013-06-01
The exchange reaction of ammonia in (NH4)2SO4 with an amine and the corresponding reverse reaction of amines in aminium sulfates with ammonia were investigated using an electrodynamic balance coupled with a Raman spectrometer. The temporal changes in particle mass, chemical composition, and phase state were simultaneously monitored. When the salt particles were in an aqueous state at elevated relative humidities (RHs), the exchange of ammonia/amine vapors in the particle phase was reversible. The exchange rates of aqueous particles were in general higher than those of their corresponding solid counterparts. An aqueous phase was essential for the effective displacement of ammonia and amines. Aminium salts in different phase states and with different evaporation characteristics showed remarkably different reaction behaviors in ammonia vapor. The less compact amorphous aminium sulfate solids were more susceptible to ammonia exchange than the crystalline solids. The aminium salts in a liquid state exhibited substantial amine evaporation at <3% RH and formed acidic bisulfate. Under ammonia exposure, these acidic aminium droplets underwent both neutralization and displacement reactions. Stable solid salts containing ammonium, aminium, sulfate, and bisulfate were formed and hindered further reactions. The result suggests that ambient aminium sulfates may be acidic. Overall, the phase states of the ammonium and aminium salt particles crucially determine the heterogeneous reaction rates and final product properties and identities. PMID:23668831
Eutectic equilibria in the quaternary system Fe-Cr-Mn-C
NASA Technical Reports Server (NTRS)
Nowotny, H.; Wayne, S.; Schuster, J. C.
1982-01-01
The constitution of the quaternary system, Fe-Cr-Mn-C and to a lesser extent of the quinary system, Fe-Cr-Mn-Al-C were examined for in situ composite alloy candidates. Multivariant eutectic compositions were determined from phase equilibria studies wherein M7C3 carbides (approximately 30% by volume) formed from the melt within gamma iron. An extended field of the hexagonal carbide, (Cr, Fe, Mn)7 C3, was found without undergoing transformation to the orthorhombic structure. Increasing stability for this carbide was found for higher ratios of Cr/Fe(+) Cr + Mn. Aluminum additions promoted a ferritic matrix while manganese favored the desired gamma austenitic matrix. In coexistence with the matrix phase, chromium enters preferentially the carbide phase while manganese distributes equally between the gamma matrix and the M7C3 carbide. The composition and lattice parameters of the carbide and matrix phases were determined to establish their respective stabilities.
NASA Astrophysics Data System (ADS)
Pedrosa, Inácio A.; Melo, Jilvan L.; Salatiel, Sadoque
2014-11-01
We present an alternative quantum treatment for a generalized mesoscopic RLC circuit with time-dependent resistance, inductance and capacitance. Taking advantage of the Lewis and Riesenfeld quantum invariant method and using quadratic invariants we obtain exact nonstationary Schrödinger states for this electromagnetic oscillation system. Afterwards, we construct coherent and squeezed states for the quantized RLC circuit and employ them to investigate some of the system's quantum properties, such as quantum fluctuations of the charge and the magnetic flux and the corresponding uncertainty product. In addition, we derive the geometric, dynamical and Berry phases for this nonstationary mesoscopic circuit. Finally we evaluate the dynamical and Berry phases for three special circuits. Surprisingly, we find identical expressions for the dynamical phase and the same formulae for the Berry's phase.
A First-Principles Multi-phase Equation of State of Carbon under Extreme Conditions
Correa, A A; Benedict, X L; Young, D A; Schwegler, E; Bonev, S A
2008-02-01
We describe the construction of a multi-phase equation of state for carbon at extreme pressures based on ab initio electronic structure calculations of two solid phases (diamond and BC8) and the liquid. Solid-phase free energies are built from knowledge of the cold curves and phonon calculations, together with direct ab initio molecular dynamics calculations of the equation of state, which are used to extract anharmonic corrections to the phonon free energy. The liquid free energy is constructed based on results from molecular dynamics calculations and constraints determined from previously calculated melting curves, assuming a simple solid-like free energy model. The resulting equation of state is extended to extreme densities and temperatures with a Thomas Fermi-based free energy model. Comparisons to available experimental results are discussed.
[Substrate phase state and time factor in variability of human fecal microbiota].
Bogdanova, E A; Nesvizhskiĭ, Iu V; Gerasimova, E V; Zverev, V V
2007-01-01
Effects of substrate phase state and time factor on variability of human fecal microbiota were studied. It was shown that microecological system of native feces was characterized by marked time-dependent variability. It is unstable and begins to destruct after 24 hours of cultivation. The most sensitive elements of the system were bifidobacteria and Escherichia coli. Change of phase state of biotope eliminated the effect of factor limiting the microecosystem development, which allowed species of obligate and transitory microflora to freely colonize the growth substrate and interact with each other. The mentioned facts demonstrate that fecal microbiota exists in the environment of excess of growth substrate, which colonization is limited by cluster structure of biotope of native feces. It was concluded that phase state of growth substrate and duration of cultivation are important factors determining the population variability of fecal microbiota. PMID:18277541
A solid-state PWM phase-shifter. [Pulse Width Modulation
Ooi, Boon Teck; Dai, Shu Zu; Galiana, F.D. )
1993-04-01
The solid-state, pulse width modulated (PWM) phase-shifter is based on gate-turn-off (GTO) thyristors or other valves with force commutation capabilities. Besides serving the phase-shifter function, it offers regulated control over 3 independent quantities: the real power passing through it and the VARs on both sides to which it is connected. The power transferred can be bidirectional and the VARs can be leading or lagging.
Multiple transition states and roaming in ion-molecule reactions: A phase space perspective
NASA Astrophysics Data System (ADS)
Mauguière, Frédéric A. L.; Collins, Peter; Ezra, Gregory S.; Farantos, Stavros C.; Wiggins, Stephen
2014-01-01
We provide a dynamical interpretation of the recently identified ‘roaming' mechanism for molecular dissociation reactions in terms of geometrical structures in phase space. These are NHIMs (Normally Hyperbolic Invariant Manifolds) and their stable/unstable manifolds that define transition states for ion-molecule association or dissociation reactions. The associated dividing surfaces rigorously define a roaming region of phase space, in which both reactive and non reactive trajectories can be trapped for arbitrarily long times.
NASA Astrophysics Data System (ADS)
Pfefferlé, D.; Graves, J. P.; Cooper, W. A.
2012-12-01
Self-consistent fast ion distributions are usually obtained using a code that solves the guiding-centre equations, with an appropriate fast ion source (e.g. NBI pinis) and sink (e.g. collision operators). Straight field-line coordinate systems, such as Boozer coordinates, are ordinarily convenient due to the simple separation of longitudinal and cross-field motion, and the simple expression of magnetic differential operators. However, these coordinates are found to be near-singular at the boundary of the internal helical region associated with an n = m = 1 infernal mode. These important configurations are associated with many tokamak phenomena, including snakes and long-lived modes [1] in spherical or more conventional devices. Such internal helical states occur when there is a radially extended region where the safety factor is close to unity. Recent calculations predict the possibility of helical equilibria in ITER hybrid scenarios [2]. The ANIMEC code [3] conveniently produces an equilibrium helical state despite choosing for example an axisymmetric fixed boundary. The corresponding magnetic field in these coordinates can now be fed to the newly devised Particle-In-Cell (PIC) code VENUS-LEVIS, which has been upgraded with phase-space Lagrangian guiding-centre orbit equations [4], embodying full 3D anisotropic electromagnetic fields and a formulation that is independent of coordinate choice, despite retaining intrinsic Hamiltonian properties. The simulations are applied to MAST experiments where the presence of a long-lived mode can effect confinement of neutral beam ions, potentially affecting NBI heating and current drive [1]. Neighbouring equilibria from ANIMEC, one helical in the core and the other axisymmetic, permits a precise means of identifying the effect of 3D geometry on the simulated confinement properties of MAST's neutral beam fast ion population. In agreement with the compared experimental data from MAST neutron camera, a significant fraction of
Cluster Mean-Field Approach to the Steady-State Phase Diagram of Dissipative Spin Systems
NASA Astrophysics Data System (ADS)
Jin, Jiasen; Biella, Alberto; Viyuela, Oscar; Mazza, Leonardo; Keeling, Jonathan; Fazio, Rosario; Rossini, Davide
2016-07-01
We show that short-range correlations have a dramatic impact on the steady-state phase diagram of quantum driven-dissipative systems. This effect, never observed in equilibrium, follows from the fact that ordering in the steady state is of dynamical origin, and is established only at very long times, whereas in thermodynamic equilibrium it arises from the properties of the (free) energy. To this end, by combining the cluster methods extensively used in equilibrium phase transitions to quantum trajectories and tensor-network techniques, we extend them to nonequilibrium phase transitions in dissipative many-body systems. We analyze in detail a model of spin-1 /2 on a lattice interacting through an X Y Z Hamiltonian, each of them coupled to an independent environment that induces incoherent spin flips. In the steady-state phase diagram derived from our cluster approach, the location of the phase boundaries and even its topology radically change, introducing reentrance of the paramagnetic phase as compared to the single-site mean field where correlations are neglected. Furthermore, a stability analysis of the cluster mean field indicates a susceptibility towards a possible incommensurate ordering, not present if short-range correlations are ignored.
Berry phase and its sign in quantum superposition states of thermal 87Rb atoms
NASA Astrophysics Data System (ADS)
Welte, S.; Basler, C.; Helm, H.
2014-02-01
We investigate the Berry phase in an ensemble of thermal 87Rb atoms which we prepare in a superposition state under conditions near and at electromagnetically induced transparency. The geometric phase is imprinted in the atoms by rotating the laboratory magnetic field. Phase-stabilized light fields permit us to monitor phase changes of the atomic sample in a Ramsey-type interferometer by instant probing of the absorptive response of the atoms as well as by monitoring the free-induction decay of the coherent superposition. The absolute sign of the phase is determined by reference to controllable phase shifts imposed by the experimenter. We prove that the geometric phase is independent of the rotational frequency of the magnetic field in the adiabatic regime, that the phase is additive in multiple rotations, and it is independent of the Landé factor of the atomic magnetic moment, as predicted in Berry's seminal paper. We show that the absolute sign of the phase encodes the sign of the observable angular momentum in relation to laboratory coordinates.
NASA Astrophysics Data System (ADS)
Lü, Xiaoling; Jiang, Liwei; Zheng, Yisong
2016-04-01
Graphene has intrinsic edge states localized at zigzag edge or lattice defect. Helical boundary states can also be established in such a two-dimensional carbon material at the boundary of topological insulator (TI) phase realized by the extrinsic Rashba spin-orbital coupling (SOC) in gated bilayer graphene. We theoretically investigate the interaction between these two kinds of edge (boundary) states when they coexist in a bilayer graphene. We find that this interaction gives rise to some very interesting results. In a zigzag edged nanoribbon of bilayer graphene, it is possible that the TI helical state does not localize at the TI phase boundary. Instead it moves to the nanoribbon edge even though the SOC is absent therein. In a bulk lattice of bilayer graphene embedded with two line defects, the numbers of helical state subbands at the two line defects are not equal to each other. In such a case, the backscattering lacking is still forbidden since the Kramers pairs are valley polarized.
Self-Injection Locking and Phase-Locked States in Microresonator-Based Optical Frequency Combs
NASA Astrophysics Data System (ADS)
Del'Haye, Pascal; Beha, Katja; Papp, Scott B.; Diddams, Scott A.
2014-01-01
Microresonator-based optical frequency combs have been a topic of extensive research during the last few years. Several theoretical models for the comb generation have been proposed; however, they do not comprehensively address experimental results that show a variety of independent comb generation mechanisms. Here, we present frequency-domain experiments that illuminate the transition of microcombs into phase-locked states, which show characteristics of injection locking between ensembles of comb modes. In addition, we demonstrate the existence of equidistant optical frequency combs that are phase stable but have nondeterministic phase relationships between individual comb modes.
Observation of a Topological and Parity-Dependent Phase of m=0 Spin States
Usami, Koji; Kozuma, Mikio
2007-10-05
A Ramsey interrogation scheme was used to measure the phase shift of laser-cooled {sup 87}Rb clock-transition pseudospins arising as a result of a reversal of a bias-magnetic field, i.e., B{yields}-B, during the interrogation. While no phase shift occurred when the reversal was sudden, the Ramsey fringes were shifted by a factor of {pi} when the reversal was adiabatic. We thus verified the prediction that the spin states |F,m=0> acquire a purely topological and parity-dependent phase factor of (-1){sup F} as a result of B{yields}-B.
Self-injection locking and phase-locked states in microresonator-based optical frequency combs.
Del'Haye, Pascal; Beha, Katja; Papp, Scott B; Diddams, Scott A
2014-01-31
Microresonator-based optical frequency combs have been a topic of extensive research during the last few years. Several theoretical models for the comb generation have been proposed; however, they do not comprehensively address experimental results that show a variety of independent comb generation mechanisms. Here, we present frequency-domain experiments that illuminate the transition of microcombs into phase-locked states, which show characteristics of injection locking between ensembles of comb modes. In addition, we demonstrate the existence of equidistant optical frequency combs that are phase stable but have nondeterministic phase relationships between individual comb modes. PMID:24580454
Solid-state dimer method for calculating solid-solid phase transitions
Xiao, Penghao; Henkelman, Graeme; Sheppard, Daniel; Rogal, Jutta
2014-05-07
The dimer method is a minimum mode following algorithm for finding saddle points on a potential energy surface of atomic systems. Here, the dimer method is extended to include the cell degrees of freedom for periodic solid-state systems. Using this method, reaction pathways of solid-solid phase transitions can be determined without having to specify the final state structure or reaction mechanism. Example calculations include concerted phase transitions between CdSe polymorphs and a nucleation and growth mechanism for the A15 to BCC transition in Mo.
M-ary-state phase-shift-keying discrimination below the homodyne limit
Becerra, F. E.; Fan, J.; Polyakov, S. V.; Migdall, A.; Baumgartner, G.; Goldhar, J.; Kosloski, J. T.
2011-12-15
We investigate a strategy for M-ary discrimination of nonorthogonal phase states with error rates below the homodyne limit. This strategy uses feed forward to update a reference field and signal nulling for the state discrimination. We experimentally analyze the receiver performance using postprocessing and a Bayesian strategy to emulate the feed-forward process. This analysis shows that for a moderate system detection efficiency, it is possible to surpass the homodyne error limit for quadrature phase-shift keying signals using feed forward.
Quantum phase transitions in composite matrix product states of one-dimensional spin-1/2 chains
NASA Astrophysics Data System (ADS)
Zhu, Jing-Min
2015-02-01
For matrix product states of one-dimensional spin-1/2 chains, we investigate the properties of quantum phase transition of the proposed composite system. We find that the system has three different ferromagnetic phases, one line of the two ferromagnetic phases coexisting equally describes the paramagnetic state, and the other two lines of two ferromagnetic phases coexisting equally describe the ferrimagnetic states, while the three phases coexisting equally point describes the ferromagnetic state. Whether on phase transition lines or at the phase transition point, the system is always in an isolated mediate-coupling state, the physical quantities are discontinuous and the system has long-range correlation and has long-range classical correlation and long-range quantum correlation. We believe that our work is helpful for comprehensively and profoundly understanding the quantum phase transitions, and of some certain guidance and enlightening on the classification and measure of quantum correlation of quantum many-body systems.
Lattice model theory of the equation of state covering the gas, liquid, and solid phases
NASA Technical Reports Server (NTRS)
Bonavito, N. L.; Tanaka, T.; Chan, E. M.; Horiguchi, T.; Foreman, J. C.
1975-01-01
The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.
Topological phase transition and quantum spin Hall edge states of antimony few layers.
Kim, Sung Hwan; Jin, Kyung-Hwan; Park, Joonbum; Kim, Jun Sung; Jhi, Seung-Hoon; Yeom, Han Woong
2016-01-01
While two-dimensional (2D) topological insulators (TI's) initiated the field of topological materials, only very few materials were discovered to date and the direct access to their quantum spin Hall edge states has been challenging due to material issues. Here, we introduce a new 2D TI material, Sb few layer films. Electronic structures of ultrathin Sb islands grown on Bi2Te2Se are investigated by scanning tunneling microscopy. The maps of local density of states clearly identify robust edge electronic states over the thickness of three bilayers in clear contrast to thinner islands. This indicates that topological edge states emerge through a 2D topological phase transition predicted between three and four bilayer films in recent theory. The non-trivial phase transition and edge states are confirmed for epitaxial films by extensive density-functional-theory calculations. This work provides an important material platform to exploit microscopic aspects of the quantum spin Hall phase and its quantum phase transition. PMID:27624972
Bilinear relative equilibria of identical point vortices
NASA Astrophysics Data System (ADS)
Aref, Hassan; Beelen, Peter; Brøns, Morten
2011-11-01
A new class of bilinear relative equilibria of identical point vortices in which the vortices are constrained to be on two perpendicular lines, taken to be the x- and y-axes of a cartesian coordinate system, is introduced and studied. In general we have m vortices on the y-axis and n on the x- axis. We define generating polynomials q (z) and p (z) , respectively, for each set of vortices. A second order, linear ODE for p (z) given q (z) is derived. Several results relating the general solution of the ODE to relative equilibrium configurations are established. Our strongest result, obtained using Sturm's comparison theorem, is that if p (z) satisfies the ODE for a given q (z) with its imaginary zeros symmetric relative to the x-axis, then it must have at least n - m + 2 simple, real zeros. For m = 2 this provides a complete characterization of all zeros, and we study this case in some detail. In particular, we show that given q (z) =z2 +η2 , where η is real, there is a unique p (z) of degree n, and a unique value of η2 =An , such that the zeros of q (z) and p (z) form a relative equilibrium of n + 2 point vortices. We show that An ~2/3 n +1/2 , as n --> ∞ , where the coefficient of n is determined analytically, the next order term numerically. Supported in part by the Danish National Research Foundation through a Niels Bohr visiting professorship.
Breakdown of the Bardeen-Cooper-Schrieffer ground state at a quantum phase transition.
Jaramillo, R; Feng, Yejun; Lang, J C; Islam, Z; Srajer, G; Littlewood, P B; McWhan, D B; Rosenbaum, T F
2009-05-21
Advances in solid-state and atomic physics are exposing the hidden relationships between conventional and exotic states of quantum matter. Prominent examples include the discovery of exotic superconductivity proximate to conventional spin and charge order, and the crossover from long-range phase order to preformed pairs achieved in gases of cold fermions and inferred for copper oxide superconductors. The unifying theme is that incompatible ground states can be connected by quantum phase transitions. Quantum fluctuations about the transition are manifestations of the competition between qualitatively distinct organizing principles, such as a long-wavelength density wave and a short-coherence-length condensate. They may even give rise to 'protected' phases, like fluctuation-mediated superconductivity that survives only in the vicinity of an antiferromagnetic quantum critical point. However, few model systems that demonstrate continuous quantum phase transitions have been identified, and the complex nature of many systems of interest hinders efforts to more fully understand correlations and fluctuations near a zero-temperature instability. Here we report the suppression of magnetism by hydrostatic pressure in elemental chromium, a simple cubic metal that demonstrates a subtle form of itinerant antiferromagnetism formally equivalent to the Bardeen-Cooper-Schrieffer (BCS) state in conventional superconductors. By directly measuring the associated charge order in a diamond anvil cell at low temperatures, we find a phase transition at pressures of approximately 10 GPa driven by fluctuations that destroy the BCS-like state but preserve the strong magnetic interaction between itinerant electrons and holes. Chromium is unique among stoichiometric magnetic metals studied so far in that the quantum phase transition is continuous, allowing experimental access to the quantum singularity and a direct probe of the competition between conventional and exotic order in a
Breakdown of the Bardeen-Cooper-Schrieffer ground state at a quantum phase transtion.
Jaramillo, R.; Feng, Y.; Lang, J. C.; Islam, Z.; Srajer, G.; Littlewood, P. B.; Mc Whan, D. B.; Rosenbaum, T. F.; Univ. of Chicago; Univ. of Cambridge; Massachusetts Innst. of Tech.
2009-05-21
Advances in solid-state and atomic physics are exposing the hidden relationships between conventional and exotic states of quantum matter. Prominent examples include the discovery of exotic superconductivity proximate to conventional spin and charge order, and the crossover from long-range phase order to preformed pairs achieved in gases of cold fermions and inferred for copper oxide superconductors. The unifying theme is that incompatible ground states can be connected by quantum phase transitions. Quantum fluctuations about the transition are manifestations of the competition between qualitatively distinct organizing principles, such as a long-wavelength density wave and a short-coherence-length condensate. They may even give rise to 'protected' phases, like fluctuation-mediated superconductivity that survives only in the vicinity of an antiferromagnetic quantum critical point. However, few model systems that demonstrate continuous quantum phase transitions have been identified, and the complex nature of many systems of interest hinders efforts to more fully understand correlations and fluctuations near a zero-temperature instability. Here we report the suppression of magnetism by hydrostatic pressure in elemental chromium, a simple cubic metal that demonstrates a subtle form of itinerant antiferromagnetism formally equivalent to the Bardeen-Cooper-Schrieffer (BCS) state in conventional superconductors. By directly measuring the associated charge order in a diamond anvil cell at low temperatures, we find a phase transition at pressures of 10 GPa driven by fluctuations that destroy the BCS-like state but preserve the strong magnetic interaction between itinerant electrons and holes. Chromium is unique among stoichiometric magnetic metals studied so far in that the quantum phase transition is continuous, allowing experimental access to the quantum singularity and a direct probe of the competition between conventional and exotic order in a theoretically tractable
Cerri, S. S.; Pegoraro, F.; Califano, F.; Jenko, F.
2014-11-15
Observations and numerical simulations of laboratory and space plasmas in almost collisionless regimes reveal anisotropic and non-gyrotropic particle distribution functions. We investigate how such states can persist in the presence of a sheared flow. We focus our attention on the pressure tensor equation in a magnetized plasma and derive analytical self-consistent plasma equilibria which exhibit a novel asymmetry with respect to the magnetic field direction. These results are relevant for investigating, within fluid models that retain the full pressure tensor dynamics, plasma configurations where a background shear flow is present.
A search for the ground state structure and the phase stability of tantalum pentoxide.
Pérez-Walton, S; Valencia-Balvín, C; Padilha, A C M; Dalpian, G M; Osorio-Guillén, J M
2016-01-27
Tantalum pentoxide (Ta2O5) is a wide-gap semiconductor that presents good catalytic and dielectric properties, conferring to this compound promising prospective use in a variety of technological applications. However, there is a lack of understanding regarding the relations among its crystalline phases, as some of them are not even completely characterized and there is currently no agreement about which models better explain the crystallographic data. Additionally, its phase diagram is unknown. In this work we performed first-principles density functional theory calculations to study the structural properties of the different phases and models of Ta2O5, the equation of state and the zone-centered vibrational frequencies. From our results, we conclude that the phases that are built up from only distorted octahedra instead of combinations with pentagonal and/or hexagonal bipyramids are energetically more favorable and dynamically stable. More importantly, this study establishes that, given the pressure range considered, the B-phase is the most favorable structure and there is no a crystallographic phase transition to another phase at high-pressure. Additionally, for the equilibrium volume of the B-phase and the λ-model, the description of the electronic structure and optical properties were performed using semi-local and hybrid functionals. PMID:26702713
A search for the ground state structure and the phase stability of tantalum pentoxide
NASA Astrophysics Data System (ADS)
Pérez-Walton, S.; Valencia-Balvín, C.; Padilha, A. C. M.; Dalpian, G. M.; Osorio-Guillén, J. M.
2016-01-01
Tantalum pentoxide (Ta2O5) is a wide-gap semiconductor that presents good catalytic and dielectric properties, conferring to this compound promising prospective use in a variety of technological applications. However, there is a lack of understanding regarding the relations among its crystalline phases, as some of them are not even completely characterized and there is currently no agreement about which models better explain the crystallographic data. Additionally, its phase diagram is unknown. In this work we performed first-principles density functional theory calculations to study the structural properties of the different phases and models of Ta2O5, the equation of state and the zone-centered vibrational frequencies. From our results, we conclude that the phases that are built up from only distorted octahedra instead of combinations with pentagonal and/or hexagonal bipyramids are energetically more favorable and dynamically stable. More importantly, this study establishes that, given the pressure range considered, the B-phase is the most favorable structure and there is no a crystallographic phase transition to another phase at high-pressure. Additionally, for the equilibrium volume of the B-phase and the λ-model, the description of the electronic structure and optical properties were performed using semi-local and hybrid functionals.
Three-dimensional force-free looplike magnetohydrodynamic equilibria
NASA Technical Reports Server (NTRS)
Finn, John M.; Guzdar, Parvez N.; Usikov, Daniel
1994-01-01
Computations of three-dimensional force-free magnetohydrodynamic (MHD) equilibria, del x B = lambdaB with lambda = lambda(sub 0), a constant are presented. These equilibria are determined by boundary conditions on a surface corresponding to the solar photosphere. The specific boundary conditions used correspond to looplike magnetic fields in the corona. It is found that as lambda(sub 0) is increased, the loops of flux become kinked, and for sufficiently large lambda(sub 0), develop knots. The relationship between the kinking and knotting properties of these equilibria and the presence of a kink instability and related loss of equilibrium is explored. Clearly, magnetic reconnection must be involved for an unknotted loop equilibrium to become knotted, and speculations are made about the creation of a closed hyperbolic field line (X-line) about which this reconnection creating knotted field lines is centered.
Extended fluid models: Pressure tensor effects and equilibria
Cerri, S. S.; Henri, P.; Califano, F.; Pegoraro, F.; Del Sarto, D.; Faganello, M.
2013-11-15
We consider the use of “extended fluid models” as a viable alternative to computationally demanding kinetic simulations in order to manage the global large scale evolution of a collisionless plasma while accounting for the main effects that come into play when spatial micro-scales of the order of the ion inertial scale d{sub i} and of the thermal ion Larmor radius ρ{sub i} are formed. We present an extended two-fluid model that retains finite Larmor radius (FLR) corrections to the ion pressure tensor while electron inertia terms and heat fluxes are neglected. Within this model we calculate analytic FLR plasma equilibria in the presence of a shear flow and elucidate the role of the magnetic field asymmetry. Using a Hybrid Vlasov code, we show that these analytic equilibria offer a significant improvement with respect to conventional magnetohydrodynamic shear-flow equilibria when initializing kinetic simulations.
Water-Nafion equilibria. absence of Schroeder's paradox.
Onishi, Lisa M; Prausnitz, John M; Newman, John
2007-08-30
Water-Nafion phase equilibria and proton conductivities were measured in two ways. First, Nafion was in contact with saturated water vapor. Second, Nafion was in contact with liquid water at the same temperature. At 29 degrees C, for preboiled, vapor-equilibrated Nafion exposed to water with an activity = 1 and air pressures ranging from 0 to 0.96 bar, the water content was lambda = 23 +/- 1 mol H(2)O/mol SO3-. For the preboiled, liquid-equilibrated membrane, lambda = 24 +/- 2. At 100% relative humidity (RH), the water content of preboiled Nafion decreased as the temperature rose from 30 to 80 degrees C but did not recover its initial water content when the temperature returned to 30 degrees C. The water content of predried Nafion at 1 atm and 30 degrees C was lambda = 13.7 +/- 0.2 when vapor-equilibrated and lambda = 13.1 +/- 0.5 when liquid-equilibrated. A Nafion membrane originally boiled in water had much higher liquid- and 100% RH vapor-equilibrated proton conductivities than the same membrane originally dried at 110 degrees C with a RH less than 2%. The liquid-equilibrated and 100% RH vapor-equilibrated membrane conductivities were the same when the membrane had the same thermal history. The conductivity data was fit to a model, and the water content was determined at different temperatures. The predried membrane water content increased with temperature, and the preboiled membrane's water content changed slightly with temperature. Both water sorption and proton-conductivity data do not exhibit Schroeder's paradox. These studies and previous results suggest that Schroeder's paradox is resolved when attention is given to the thermal history of the absorbing polymer. PMID:17685645
Ising spin network states for loop quantum gravity: a toy model for phase transitions
NASA Astrophysics Data System (ADS)
Feller, Alexandre; Livine, Etera R.
2016-03-01
Non-perturbative approaches to quantum gravity call for a deep understanding of the emergence of geometry and locality from the quantum state of the gravitational field. Without background geometry, the notion of distance should emerge entirely from the correlations between the gravity fluctuations. In the context of loop quantum gravity, quantum states of geometry are defined as spin networks. These are graphs decorated with spin and intertwiners, which represent quantized excitations of areas and volumes of the space geometry. Here, we develop the condensed-matter point of view on extracting the physical and geometrical information from spin network states: we introduce new Ising spin network states, both in 2d on a square lattice and in 3d on a hexagonal lattice, whose correlations map onto the usual Ising model in statistical physics. We construct these states from the basic holonomy operators of loop gravity and derive a set of local Hamiltonian constraints that entirely characterize our states. We discuss their phase diagram and show how the distance can be reconstructed from the correlations in the various phases. Finally, we propose generalizations of these Ising states, which open the perspective to study the coarse-graining and dynamics of spin network states using well-known condensed-matter techniques and results.