Localization to delocalization crossover in a driven nonlinear cavity array

NASA Astrophysics Data System (ADS)

Brown, Oliver T.; Hartmann, Michael J.

2018-05-01

We study nonlinear cavity arrays where the particle relaxation rate in each cavity increases with the excitation number. We show that coherent parametric inputs can drive such arrays into states with commensurate filling that form non-equilibrium analogs of Mott insulating states. We explore the boundaries of the Mott insulating phase and the crossover to a delocalized phase with spontaneous first order coherence. While sharing many similarities with the Mott insulator to superfluid transition in equilibrium, the phase diagrams we find also show marked differences. Particularly the off diagonal order does not become long range since the influence of dephasing processes increases with increasing tunneling rates.

Entanglement entropy of a three-spin-interacting spin chain with a time-reversal-breaking impurity at one boundary.

PubMed

Nag, Tanay; Rajak, Atanu

2018-04-01

We investigate the effect of a time-reversal-breaking impurity term (of strength λ_{d}) on both the equilibrium and nonequilibrium critical properties of entanglement entropy (EE) in a three-spin-interacting transverse Ising model, which can be mapped to a p-wave superconducting chain with next-nearest-neighbor hopping and interaction. Importantly, we find that the logarithmic scaling of the EE with block size remains unaffected by the application of the impurity term, although, the coefficient (i.e., central charge) varies logarithmically with the impurity strength for a lower range of λ_{d} and eventually saturates with an exponential damping factor [∼exp(-λ_{d})] for the phase boundaries shared with the phase containing two Majorana edge modes. On the other hand, it receives a linear correction in term of λ_{d} for an another phase boundary. Finally, we focus to study the effect of the impurity in the time evolution of the EE for the critical quenching case where the impurity term is applied only to the final Hamiltonian. Interestingly, it has been shown that for all the phase boundaries, contrary to the equilibrium case, the saturation value of the EE increases logarithmically with the strength of impurity in a certain regime of λ_{d} and finally, for higher values of λ_{d}, it increases very slowly dictated by an exponential damping factor. The impurity-induced behavior of EE might bear some deep underlying connection to thermalization.

Entanglement entropy of a three-spin-interacting spin chain with a time-reversal-breaking impurity at one boundary

NASA Astrophysics Data System (ADS)

Nag, Tanay; Rajak, Atanu

2018-04-01

We investigate the effect of a time-reversal-breaking impurity term (of strength λd) on both the equilibrium and nonequilibrium critical properties of entanglement entropy (EE) in a three-spin-interacting transverse Ising model, which can be mapped to a p -wave superconducting chain with next-nearest-neighbor hopping and interaction. Importantly, we find that the logarithmic scaling of the EE with block size remains unaffected by the application of the impurity term, although, the coefficient (i.e., central charge) varies logarithmically with the impurity strength for a lower range of λd and eventually saturates with an exponential damping factor [˜exp(-λd) ] for the phase boundaries shared with the phase containing two Majorana edge modes. On the other hand, it receives a linear correction in term of λd for an another phase boundary. Finally, we focus to study the effect of the impurity in the time evolution of the EE for the critical quenching case where the impurity term is applied only to the final Hamiltonian. Interestingly, it has been shown that for all the phase boundaries, contrary to the equilibrium case, the saturation value of the EE increases logarithmically with the strength of impurity in a certain regime of λd and finally, for higher values of λd, it increases very slowly dictated by an exponential damping factor. The impurity-induced behavior of EE might bear some deep underlying connection to thermalization.

Superswollen microemulsions stabilized by shear and trapped by a temperature quench.

PubMed

Roger, Kevin; Olsson, Ulf; Zackrisson-Oskolkova, Malin; Lindner, Peter; Cabane, Bernard

2011-09-06

We studied the solubilization of oil in the C(16)E(8)/hexadecane/H(2)O system. Close to the phase inversion temperature (PIT), the system, at equilibrium, can form either homogeneous states (i.e., microemulsions) at high surfactant concentrations or three-phase states at lower concentrations. We show that, under gentle shear, at a line we named the clearing boundary (CB), located a few degrees below the PIT, the system is homogeneous regardless of the surfactant concentration. We relate this shift of the microemulsion boundary to shear-induced disruption of the asymmetric bicontinuous structure. Although this state quickly relaxes to equilibrium when shear is stopped, we show that it is still possible to trap it into a metastable state through a temperature quench. This method is the sub-PIT emulsification that we described in a previous work (Roger Langmuir 2010, 26, 3860-3867). © 2011 American Chemical Society

Thermodynamic investigation of the phase equilibrium boundary between TiO2 rutile and its α-PbO2-type high-pressure polymorph

NASA Astrophysics Data System (ADS)

Kojitani, Hiroshi; Yamazaki, Monami; Kojima, Meiko; Inaguma, Yoshiyuki; Mori, Daisuke; Akaogi, Masaki

2018-06-01

Heat capacity (C P) of rutile and α-PbO2 type TiO2 (TiO2-II) were measured by the differential scanning calorimetry and thermal relaxation method. Using the results, standard entropies at 1 atm and 298.15 K of rutile and TiO2-II were determined to be 50.04(4) and 46.54(2) J/mol K, respectively. Furthermore, thermal expansivity (α) determined by high-temperature X-ray diffraction measurement and mode Grüneisen parameters obtained by high-pressure Raman spectroscopy suggested the thermal Grüneisen parameter (γ th) for TiO2-II of 1.7(1). By applying the obtained low-temperature C P and γ th, the measured C P and α data of TiO2-II were extrapolated to higher temperature region using a lattice vibrational model calculation, as well as rutile. Internally consistent thermodynamic data sets of both rutile and TiO2-II assessed in this study were used to thermodynamically calculate the rutile‒TiO2-II phase equilibrium boundary. The most plausible boundary was obtained to be P (GPa) = 0.0074T (K) - 1.7. Our boundary suggests that the crystal growth of TiO2-II observed below 5.5 GPa and 900 K in previous studies advanced in its stability field. The phase boundary calculation also suggested small, exothermic phase transition enthalpy from rutile to TiO2-II at 1 atm and 298.15 K of - 0.5 to - 1.1 kJ/mol. This implies that the thermodynamic stability of rutile at 1 atm above room temperature is due to larger contribution of entropy term.

Time scales of relaxation dynamics during transient conditions in two-phase flow: RELAXATION DYNAMICS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schlüter, Steffen; Berg, Steffen; Li, Tianyi

2017-06-01

The relaxation dynamics toward a hydrostatic equilibrium after a change in phase saturation in porous media is governed by fluid reconfiguration at the pore scale. Little is known whether a hydrostatic equilibrium in which all interfaces come to rest is ever reached and which microscopic processes govern the time scales of relaxation. Here we apply fast synchrotron-based X-ray tomography (X-ray CT) to measure the slow relaxation dynamics of fluid interfaces in a glass bead pack after fast drainage of the sample. The relaxation of interfaces triggers internal redistribution of fluids, reduces the surface energy stored in the fluid interfaces, andmore » relaxes the contact angle toward the equilibrium value while the fluid topology remains unchanged. The equilibration of capillary pressures occurs in two stages: (i) a quick relaxation within seconds in which most of the pressure drop that built up during drainage is dissipated, a process that is to fast to be captured with fast X-ray CT, and (ii) a slow relaxation with characteristic time scales of 1–4 h which manifests itself as a spontaneous imbibition process that is well described by the Washburn equation for capillary rise in porous media. The slow relaxation implies that a hydrostatic equilibrium is hardly ever attained in practice when conducting two-phase experiments in which a flux boundary condition is changed from flow to no-flow. Implications for experiments with pressure boundary conditions are discussed.« less

Interfaces at equilibrium: A guide to fundamentals.

PubMed

Marmur, Abraham

2017-06-01

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

Three dimensional equilibrium solutions for a current-carrying reversed-field pinch plasma with a close-fitting conducting shell

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koliner, J. J.; Boguski, J., E-mail: boguski@wisc.edu; Anderson, J. K.

2016-03-15

In order to characterize the Madison Symmetric Torus (MST) reversed-field pinch (RFP) plasmas that bifurcate to a helical equilibrium, the V3FIT equilibrium reconstruction code was modified to include a conducting boundary. RFP plasmas become helical at a high plasma current, which induces large eddy currents in MST's thick aluminum shell. The V3FIT conducting boundary accounts for the contribution from these eddy currents to external magnetic diagnostic coil signals. This implementation of V3FIT was benchmarked against MSTFit, a 2D Grad-Shafranov solver, for axisymmetric plasmas. The two codes both fit B{sub θ} measurement loops around the plasma minor diameter with qualitative agreementmore » between each other and the measured field. Fits in the 3D case converge well, with q-profile and plasma shape agreement between two distinct toroidal locking phases. Greater than 60% of the measured n = 5 component of B{sub θ} at r = a is due to eddy currents in the shell, as calculated by the conducting boundary model.« less

Three dimensional equilibrium solutions for a current-carrying reversed-field pinch plasma with a close-fitting conducting shell

DOE PAGES

Koliner, J. J.; Boguski, J.; Anderson, J. K.; ...

2016-03-25

In order to characterize the Madison Symmetric Torus (MST) reversed-field pinch(RFP)plasmas that bifurcate to a helical equilibrium, the V3FIT equilibrium reconstruction code was modified to include a conducting boundary. RFPplasmas become helical at a high plasma current, which induces large eddy currents in MST's thick aluminum shell. The V3FIT conducting boundary accounts for the contribution from these eddy currents to external magnetic diagnostic coil signals. This implementation of V3FIT was benchmarked against MSTFit, a 2D Grad-Shafranov solver, for axisymmetric plasmas. The two codes both fit B measurement loops around the plasma minor diameter with qualitative agreement between each other andmore » the measured field. Fits in the 3D case converge well, with q-profile and plasma shape agreement between two distinct toroidal locking phases. Greater than 60% of the measured n = 5 component of B at r = a is due to eddy currents in the shell, as calculated by the conducting boundary model.« less

Gas-phase measurements of combustion interaction with materials for radiation-cooled chambers

NASA Technical Reports Server (NTRS)

Barlow, R. S.; Lucht, R. P.; Jassowski, D. M.; Rosenberg, S. D.

1991-01-01

Foil samples of Ir and Pt are exposed to combustion products in a controlled premixed environment at atmospheric pressure. Electrical heating of the foil samples is used to control the surface temperature and to elevate it above the radiative equilibrium temperature within the test apparatus. Profiles of temperature and OH concentration in the boundary layer adjacent to the specimen surface are measured by laser-induced fluorescence. Measured OH concentrations are significantly higher than equilibrium concentrations calculated for the known mixture ratio and the measured temperature profiles. This result indicates that superequilibrium concentrations of H-atoms and O-atoms are also present in the boundary layer, due to partial equilibrium of the rapid binary reactions of the H2/O2 chemical kinetic system. These experiments are conducted as part of a research program to investigate fundamental aspects of the interaction of combustion gases with advanced high-temperature materials for radiation-cooled thrusters.

Open Heisenberg chain under boundary fields: A magnonic logic gate

NASA Astrophysics Data System (ADS)

Landi, Gabriel T.; Karevski, Dragi

2015-05-01

We study the spin transport in the quantum Heisenberg spin chain subject to boundary magnetic fields and driven out of equilibrium by Lindblad dissipators. An exact solution is given in terms of matrix product states, which allows us to calculate exactly the spin current for any chain size. It is found that the system undergoes a discontinuous spin-valve-like quantum phase transition from ballistic to subdiffusive spin current, depending on the value of the boundary fields. Thus, the chain behaves as an extremely sensitive magnonic logic gate operating with the boundary fields as the base element.

Dependence of growth of the phases of multiphase binary systems on the diffusion parameters

NASA Astrophysics Data System (ADS)

Molokhina, L. A.; Rogalin, V. E.; Filin, S. A.; Kaplunov, I. A.

2017-12-01

A mathematical model of the diffusion interaction of a binary system with several phases on the equilibrium phase diagram is presented. The theoretical and calculated dependences of the layer thickness of each phase in the multiphase diffusion zone on the isothermal annealing time and the ratio of the diffusion parameters in the neighboring phases with an unlimited supply of both components were constructed. The phase formation and growth in the diffusion zone during "reactive" diffusion corresponds to the equilibrium state diagram for two components, and the order of their appearance in the diffusion zone depends only on the ratio of the diffusion parameters in the phases themselves and on the duration of the incubation periods. The dependence of phase appearance on the incubation periods, annealing time, and difference in the movement rates of the components across the interface boundaries was obtained. An example of the application of the model for processing the experimental data on phase growth in a two-component three-phase system was given.

Wave packet dynamics, time scales and phase diagram in the IBM-Lipkin-Meshkov-Glick model

NASA Astrophysics Data System (ADS)

Castaños, Octavio; de los Santos, Francisco; Yáñez, Rafael; Romera, Elvira

2018-02-01

We derive the phase diagram of a scalar two-level boson model by studying the equilibrium and stability properties of its energy surface. The plane of control parameters is enlarged with respect to previous studies. We then analyze the time evolution of wave packets centered around the ground state at various quantum phase transition boundary lines. In particular, classical and revival times are computed numerically.

Solid-state diffusion-controlled growth of the phases in the Au-Sn system

NASA Astrophysics Data System (ADS)

Baheti, Varun A.; Kashyap, Sanjay; Kumar, Praveen; Chattopadhyay, Kamanio; Paul, Aloke

2018-01-01

The solid state diffusion-controlled growth of the phases is studied for the Au-Sn system in the range of room temperature to 200 °C using bulk and electroplated diffusion couples. The number of product phases in the interdiffusion zone decreases with the decrease in annealing temperature. These phases grow with significantly high rates even at the room temperature. The growth rate of the AuSn4 phase is observed to be higher in the case of electroplated diffusion couple because of the relatively small grains and hence high contribution of the grain boundary diffusion when compared to the bulk diffusion couple. The diffraction pattern analysis indicates the same equilibrium crystal structure of the phases in these two types of diffusion couples. The analysis in the AuSn4 phase relating the estimated tracer diffusion coefficients with grain size, crystal structure, the homologous temperature of experiments and the concept of the sublattice diffusion mechanism in the intermetallic compounds indicate that Au diffuses mainly via the grain boundaries, whereas Sn diffuses via both the grain boundaries and the lattice.

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

PubMed

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

2017-08-31

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

Transfer Kinetics at the Aqueous/Non-Aqueous Phase Liquid Interface. A Statistical Mechanic Approach

NASA Astrophysics Data System (ADS)

Doss, S. K.; Ezzedine, S.; Ezzedine, S.; Ziagos, J. P.; Hoffman, F.; Gelinas, R. J.

2001-05-01

Many modeling efforts in the literature use a first-order, linear-driving-force model to represent the chemical dissolution process at the non-aqueous/aqueous phase liquid (NAPL/APL) interface. In other words, NAPL to APL phase flux is assumed to be equal to the difference between the solubility limit and the "bulk aqueous solution" concentrations times a mass transfer coefficient. Under such assumptions, a few questions are raised: where, in relation to a region of pure NAPL, does the "bulk aqueous solution" regime begin and how does it behave? The answers are assumed to be associated with an arbitrary, predetermined boundary layer, which separates the NAPL from the surrounding solution. The mass transfer rate is considered to be, primarily, limited by diffusion of the component through the boundary layer. In fact, compositional models of interphase mass transfer usually assume that a local equilibrium is reached between phases. Representing mass flux as a rate-limiting process is equivalent to assuming diffusion through a stationary boundary layer with an instantaneous local equilibrium and linear concentration profile. Some environmental researchers have enjoyed success explaining their data using chemical engineering-based correlations. Correlations are strongly dependent on the experimental conditions employed. A universally applicable theory for NAPL dissolution in natural systems does not exist. These correlations are usually expressed in terms of the modified Sherwood number as a function of Reynolds, Peclet, and Schmidt numbers. The Sherwood number may be interpreted as the ratio between the grain size and the thickness of the Nernst stagnant film. In the present study, we show that transfer kinetics at the NAPL/APL interface under equilibrium conditions disagree with approaches based on the Nernst stagnant film concept. It is unclear whether local equilibrium assumptions used in current models are suitable for all situations.A statistical mechanic framework has been chosen to study the transfer kinetic processes at the microscale level. The rationale for our approach is based on both the activation energy of transfer of an ion and its velocity across the NAPL/APL interface. There are four major energies controlling the interfacial NAPL dissolution kinetics: (de)solvation energy, interfacial tension energy, electrostatic energy, and thermal fluctuation energy. Transfer of an ion across the NAPL/APL interface is accelerated by the viscous forces which can be described using the averaged Langevin master equation. The resulting energies and viscous forces were combined using the Boltzmann probability distribution. Asymptotic time limits of the resulting kinetics lead to instantaneous local equilibrium conditions that contradict the Nernst equilibrium equation. The NAPL/APL interface is not an ideal one: it does not conserve energy and heat. In our case the interface is treated as a thin film or slush zone that alters the thermodynamic variables. Such added zone, between the two phases, is itself a phase, and, therefore, the equilibrium does not occur between two phases but rather three. All these findings led us to develop a new non-linearly coupled flow and transport system of equations which is able to account for specific chemical dissolution processes and precludes the need for empirical mass-transfer parameters. Work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract W-7405-Eng-48.

On the equilibrium charge density at tilt grain boundaries

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.

1998-05-01

The equilibrium charge density and free energy of tilt grain boundaries as a function of their misorientation is computed using a Monte Carlo simulation that takes into account both the electrostatic and configurational energies associated with charges at the grain boundary. The computed equilibrium charge density increases with the grain-boundary angle and approaches a saturation value. The equilibrium charge density at large-angle grain boundaries compares well with experimental values for large-angle tilt boundaries in GaAs. The computed grain-boundary electrostatic energy is in agreement with the analytical solution to a one-dimensional Poisson equation at high donor densities but indicates that the analytical solution overestimates the electrostatic energy at lower donor densities.

Half-Heusler Alloys as Promising Thermoelectric Materials

NASA Astrophysics Data System (ADS)

Page, Alexander A.

This thesis describes Ph.D. research on the half-Heusler class of thermoelectric materials. Half-Heusler alloys are a versatile class of materials that have been studied for use in photovoltaics, phase change memory, and thermoelectric power generation. With respect to thermoelectric power generation, new approaches were recently developed in order to improve the thermoelectric figure of merit, ZT, of half-Heusler alloys. Two of the strategies discussed in this work are adding excess Ni within MNiSn (M = Ti, Zr, or Hf) compounds to form full-Heusler nanostructures and using isoelectronic substitution of Ti, Zr, and Hf in MNiSn compounds to create microscale grain boundaries. This work uses computational simulations based on density functional theory, combined with the cluster expansion method, to predict the stable phases of pseudo-binary and pseudo-ternary composition systems. Statistical mechanics methods were used to calculate temperature-composition phase diagrams that relate the equilibrium phases. It is shown that full-Heusler nanostructures are predicted to remain stable even at high temperatures, and the microscale grain boundaries observed in (Ti,Zr,Hf)NiSn materials are found to be thermodynamically unstable at equilibrium. A new strategy of combining MNiSn materials with ZrNiPb has also recently emerged, and theoretical and experimental work show that a solid solution of the two materials is stable.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baidakov, Vladimir G., E-mail: baidakov@itp.uran.ru; Tipeev, Azat O.

The method of molecular dynamics simulation has been used to investigate the phase decay of a metastable Lennard-Jones face-centered cubic crystal at positive and negative pressures. It is shown that at high degrees of metastability, crystal decay proceeds through the spontaneous formation and growth of new-phase nuclei. It has been found that there exists a certain boundary temperature. Below this temperature, the crystal phase disintegrates as the result of formation of voids, and above, as a result of formation of liquid droplets. The boundary temperature corresponds to the temperature of cessation of a crystal–liquid phase equilibrium when the melting linemore » comes in contact with the spinodal of the stretched liquid. The results of the simulations are interpreted in the framework of classical nucleation theory. The thermodynamics of phase transitions in solids has been examined with allowance for the elastic energy of stresses arising owing to the difference in the densities of the initial and the forming phases. As a result of the action of elastic forces, at negative pressures, the boundary of the limiting superheating (stretching) of a crystal approaches the spinodal, on which the isothermal bulk modulus of dilatation becomes equal to zero. At the boundary of the limiting superheating (stretching), the shape of liquid droplets and voids is close to the spherical one.« less

Observation of discrete time-crystalline order in a disordered dipolar many-body system

NASA Astrophysics Data System (ADS)

Choi, Soonwon; Choi, Joonhee; Landig, Renate; Kucsko, Georg; Zhou, Hengyun; Isoya, Junichi; Jelezko, Fedor; Onoda, Shinobu; Sumiya, Hitoshi; Khemani, Vedika; von Keyserlingk, Curt; Yao, Norman Y.; Demler, Eugene; Lukin, Mikhail D.

2017-03-01

Understanding quantum dynamics away from equilibrium is an outstanding challenge in the modern physical sciences. Out-of-equilibrium systems can display a rich variety of phenomena, including self-organized synchronization and dynamical phase transitions. More recently, advances in the controlled manipulation of isolated many-body systems have enabled detailed studies of non-equilibrium phases in strongly interacting quantum matter; for example, the interplay between periodic driving, disorder and strong interactions has been predicted to result in exotic ‘time-crystalline’ phases, in which a system exhibits temporal correlations at integer multiples of the fundamental driving period, breaking the discrete time-translational symmetry of the underlying drive. Here we report the experimental observation of such discrete time-crystalline order in a driven, disordered ensemble of about one million dipolar spin impurities in diamond at room temperature. We observe long-lived temporal correlations, experimentally identify the phase boundary and find that the temporal order is protected by strong interactions. This order is remarkably stable to perturbations, even in the presence of slow thermalization. Our work opens the door to exploring dynamical phases of matter and controlling interacting, disordered many-body systems.

Computation material science of structural-phase transformation in casting aluminium alloys

NASA Astrophysics Data System (ADS)

Golod, V. M.; Dobosh, L. Yu

2017-04-01

Successive stages of computer simulation the formation of the casting microstructure under non-equilibrium conditions of crystallization of multicomponent aluminum alloys are presented. On the basis of computer thermodynamics and heat transfer during solidification of macroscale shaped castings are specified the boundary conditions of local heat exchange at mesoscale modeling of non-equilibrium formation the solid phase and of the component redistribution between phases during coalescence of secondary dendrite branches. Computer analysis of structural - phase transitions based on the principle of additive physico-chemical effect of the alloy components in the process of diffusional - capillary morphological evolution of the dendrite structure and the o of local dendrite heterogeneity which stochastic nature and extent are revealed under metallographic study and modeling by the Monte Carlo method. The integrated computational materials science tools at researches of alloys are focused and implemented on analysis the multiple-factor system of casting processes and prediction of casting microstructure.

Thermodynamic calculations in the system CH4-H2O and methane hydrate phase equilibria

USGS Publications Warehouse

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.

Phase equilibrium in a water + n-hexane system with a high water content

NASA Astrophysics Data System (ADS)

Rasulov, S. M.; Orakova, S. M.; Isaev, Z. A.

2017-02-01

The P, ρ, and T-properties of a water + n-hexane system immiscible under normal conditions are measured piezometrically in the water mole fraction range of 0.918-0.977 at 309-685 K and pressures of up to 66 MPa. Two phase transitions are observed on each isochore corresponding to phase transitions of hydrocarbon liquid into gas or the dissolution of n-hexane in water and the transition of aqueous liquid into gas. The boundaries of phase transitions and their critical parameters are determined.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simunovic, Srdjan; Piro, Markus H.A.

Thermochimica is a software library that determines a unique combination of phases and their compositions at thermochemical equilibrium. Thermochimica can be used for stand-alone calculations or it can be directly coupled to other codes. This release of the software does not have a graphical user interface (GUI) and it can be executed from the command line or from an Application Programming Interface (API). Also, it is not intended for thermodynamic model development or for constructing phase diagrams. The main purpose of the software is to be directly coupled with a multi-physics code to provide material properties and boundary conditions formore » various physical phenomena. Significant research efforts have been dedicated to enhance computational performance through advanced algorithm development, such as improved estimation techniques and non-linear solvers. Various useful parameters can be provided as output from Thermochimica, such as: determination of which phases are stable at equilibrium, the mass of solution species and phases at equilibrium, mole fractions of solution phase constituents, thermochemical activities (which are related to partial pressures for gaseous species), chemical potentials of solution species and phases, and integral Gibbs energy (referenced relative to standard state). The overall goal is to provide an open source computational tool to enhance the predictive capability of multi-physics codes without significantly impeding computational performance.« less

Convergence to equilibrium of renormalised solutions to nonlinear chemical reaction–diffusion systems

NASA Astrophysics Data System (ADS)

Fellner, Klemens; Tang, Bao Quoc

2018-06-01

The convergence to equilibrium for renormalised solutions to nonlinear reaction-diffusion systems is studied. The considered reaction-diffusion systems arise from chemical reaction networks with mass action kinetics and satisfy the complex balanced condition. By applying the so-called entropy method, we show that if the system does not have boundary equilibria, i.e. equilibrium states lying on the boundary of R_+^N, then any renormalised solution converges exponentially to the complex balanced equilibrium with a rate, which can be computed explicitly up to a finite-dimensional inequality. This inequality is proven via a contradiction argument and thus not explicitly. An explicit method of proof, however, is provided for a specific application modelling a reversible enzyme reaction by exploiting the specific structure of the conservation laws. Our approach is also useful to study the trend to equilibrium for systems possessing boundary equilibria. More precisely, to show the convergence to equilibrium for systems with boundary equilibria, we establish a sufficient condition in terms of a modified finite-dimensional inequality along trajectories of the system. By assuming this condition, which roughly means that the system produces too much entropy to stay close to a boundary equilibrium for infinite time, the entropy method shows exponential convergence to equilibrium for renormalised solutions to complex balanced systems with boundary equilibria.

Phase-relationships between scales in the perturbed turbulent boundary layer

NASA Astrophysics Data System (ADS)

Jacobi, I.; McKeon, B. J.

2017-12-01

The phase-relationship between large-scale motions and small-scale fluctuations in a non-equilibrium turbulent boundary layer was investigated. A zero-pressure-gradient flat plate turbulent boundary layer was perturbed by a short array of two-dimensional roughness elements, both statically, and under dynamic actuation. Within the compound, dynamic perturbation, the forcing generated a synthetic very-large-scale motion (VLSM) within the flow. The flow was decomposed by phase-locking the flow measurements to the roughness forcing, and the phase-relationship between the synthetic VLSM and remaining fluctuating scales was explored by correlation techniques. The general relationship between large- and small-scale motions in the perturbed flow, without phase-locking, was also examined. The synthetic large scale cohered with smaller scales in the flow via a phase-relationship that is similar to that of natural large scales in an unperturbed flow, but with a much stronger organizing effect. Cospectral techniques were employed to describe the physical implications of the perturbation on the relative orientation of large- and small-scale structures in the flow. The correlation and cospectral techniques provide tools for designing more efficient control strategies that can indirectly control small-scale motions via the large scales.

Le Chatelier Principle for Out-of-Equilibrium and Boundary-Driven Systems: Application to Dynamical Phase Transitions.

PubMed

Shpielberg, O; Akkermans, E

2016-06-17

A stability analysis is presented for boundary-driven and out-of-equilibrium systems in the framework of the hydrodynamic macroscopic fluctuation theory. A Hamiltonian description is proposed which allows us to thermodynamically interpret the additivity principle. A necessary and sufficient condition for the validity of the additivity principle is obtained as an extension of the Le Chatelier principle. These stability conditions result from a diagonal quadratic form obtained using the cumulant generating function. This approach allows us to provide a proof for the stability of the weakly asymmetric exclusion process and to reduce the search for stability to the solution of two coupled linear ordinary differential equations instead of nonlinear partial differential equations. Additional potential applications of these results are discussed in the realm of classical and quantum systems.

Le Chatelier Principle for Out-of-Equilibrium and Boundary-Driven Systems: Application to Dynamical Phase Transitions

NASA Astrophysics Data System (ADS)

Shpielberg, O.; Akkermans, E.

2016-06-01

A stability analysis is presented for boundary-driven and out-of-equilibrium systems in the framework of the hydrodynamic macroscopic fluctuation theory. A Hamiltonian description is proposed which allows us to thermodynamically interpret the additivity principle. A necessary and sufficient condition for the validity of the additivity principle is obtained as an extension of the Le Chatelier principle. These stability conditions result from a diagonal quadratic form obtained using the cumulant generating function. This approach allows us to provide a proof for the stability of the weakly asymmetric exclusion process and to reduce the search for stability to the solution of two coupled linear ordinary differential equations instead of nonlinear partial differential equations. Additional potential applications of these results are discussed in the realm of classical and quantum systems.

Teaching an Old Dog an Old Trick: FREE-FIX and Free-Boundary Axisymmetric MHD Equilibrium

NASA Astrophysics Data System (ADS)

Guazzotto, Luca

2015-11-01

A common task in plasma physics research is the calculation of an axisymmetric equilibrium for tokamak modeling. The main unknown of the problem is the magnetic poloidal flux ψ. The easiest approach is to assign the shape of the plasma and only solve the equilibrium problem in the plasma / closed-field-lines region (the ``fixed-boundary approach''). Often, one may also need the vacuum fields, i.e. the equilibrium in the open-field-lines region, requiring either coil currents or ψ on some closed curve outside the plasma to be assigned (the ``free-boundary approach''). Going from one approach to the other is a textbook problem, involving the calculation of Green's functions and surface integrals in the plasma. However, no tools are readily available to perform this task. Here we present a code (FREE-FIX) to compute a boundary condition for a free-boundary equilibrium given only the corresponding fixed-boundary equilibrium. An improvement to the standard solution method, allowing for much faster calculations, is presented. Applications are discussed. PPPL fund 245139 and DOE grant G00009102.

Swelling equilibrium of dentin adhesive polymers formed on the water-adhesive phase boundary: Experiments and micromechanical model

PubMed Central

Misra, Anil; Parthasarathy, Ranganathan; Ye, Qiang; Singh, Viraj; Spencer, Paulette

2013-01-01

During their application to the wet, oral environment, dentin adhesives can experience phase separation and composition change which can compromise the quality of the hybrid layer formed at the dentin-adhesive interface. The chemical composition of polymer phases formed in the hybrid layer can be represented using a ternary water-adhesive phase diagram. In this paper, these polymer phases have been characterized using a suite of mechanical tests and swelling experiments. The experimental results were evaluated using granular micromechanics based model that incorporates poro-mechanical effects and polymer-solvent thermodynamics. The variation of the model parameters and model-predicted polymer properties has been studied as a function of composition along the phase boundary. The resulting structure-property correlations provide insight into interactions occurring at the molecular level in the saturated polymer system. These correlations can be used for modeling the mechanical behavior of hybrid layer, and are expected to aid in the design and improvement of water-compatible dentin adhesive polymers. PMID:24076070

Observation of discrete time-crystalline order in a disordered dipolar many-body system

PubMed Central

Kucsko, Georg; Zhou, Hengyun; Isoya, Junichi; Jelezko, Fedor; Onoda, Shinobu; Sumiya, Hitoshi; Khemani, Vedika; von Keyserlingk, Curt; Yao, Norman Y.; Demler, Eugene; Lukin, Mikhail D.

2017-01-01

Understanding quantum dynamics away from equilibrium is an outstanding challenge in the modern physical sciences. It is well known that out-of-equilibrium systems can display a rich array of phenomena, ranging from self-organized synchronization to dynamical phase transitions1,2. More recently, advances in the controlled manipulation of isolated many-body systems have enabled detailed studies of non-equilibrium phases in strongly interacting quantum matter3–6. As a particularly striking example, the interplay of periodic driving, disorder, and strong interactions has recently been predicted to result in exotic “time-crystalline” phases7, which spontaneously break the discrete time-translation symmetry of the underlying drive8–11. Here, we report the experimental observation of such discrete time-crystalline order in a driven, disordered ensemble of ~ 106 dipolar spin impurities in diamond at room-temperature12–14. We observe long-lived temporal correlations at integer multiples of the fundamental driving period, experimentally identify the phase boundary and find that the temporal order is protected by strong interactions; this order is remarkably stable against perturbations, even in the presence of slow thermalization15,16. Our work opens the door to exploring dynamical phases of matter and controlling interacting, disordered many-body systems17–19. PMID:28277511

Degenerate Ising model for atomistic simulation of crystal-melt interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schebarchov, D., E-mail: Dmitri.Schebarchov@gmail.com; Schulze, T. P., E-mail: schulze@math.utk.edu; Hendy, S. C.

2014-02-21

One of the simplest microscopic models for a thermally driven first-order phase transition is an Ising-type lattice system with nearest-neighbour interactions, an external field, and a degeneracy parameter. The underlying lattice and the interaction coupling constant control the anisotropic energy of the phase boundary, the field strength represents the bulk latent heat, and the degeneracy quantifies the difference in communal entropy between the two phases. We simulate the (stochastic) evolution of this minimal model by applying rejection-free canonical and microcanonical Monte Carlo algorithms, and we obtain caloric curves and heat capacity plots for square (2D) and face-centred cubic (3D) latticesmore » with periodic boundary conditions. Since the model admits precise adjustment of bulk latent heat and communal entropy, neither of which affect the interface properties, we are able to tune the crystal nucleation barriers at a fixed degree of undercooling and verify a dimension-dependent scaling expected from classical nucleation theory. We also analyse the equilibrium crystal-melt coexistence in the microcanonical ensemble, where we detect negative heat capacities and find that this phenomenon is more pronounced when the interface is the dominant contributor to the total entropy. The negative branch of the heat capacity appears smooth only when the equilibrium interface-area-to-volume ratio is not constant but varies smoothly with the excitation energy. Finally, we simulate microcanonical crystal nucleation and subsequent relaxation to an equilibrium Wulff shape, demonstrating the model's utility in tracking crystal-melt interfaces at the atomistic level.« less

Stability boundaries for command augmentation systems

NASA Technical Reports Server (NTRS)

Shrivastava, P. C.

1987-01-01

The Stability Augmentation System (SAS) is a special case of the Command Augmentation System (CAS). Control saturation imposes bounds on achievable commands. The state equilibrium depends only on the open loop dynamics and control deflection. The control magnitude to achieve a desired command equilibrium is independent of the feedback gain. A feedback controller provides the desired response, maintains the system equilibrium under disturbances, but it does not affect the equilibrium values of states and control. The saturation boundaries change with commands, but the location of the equilibrium points in the saturated region remains unchanged. Nonzero command vectors yield saturation boundaries that are asymmetric with respect to the state equilibrium. Except for the saddle point case with MCE control law, the stability boundaries change with commands. For the cases of saddle point and unstable nodes, the region of stability decreases with increasing command magnitudes.

Nonlinear vibration of a traveling belt with non-homogeneous boundaries

NASA Astrophysics Data System (ADS)

Ding, Hu; Lim, C. W.; Chen, Li-Qun

2018-06-01

Free and forced nonlinear vibrations of a traveling belt with non-homogeneous boundary conditions are studied. The axially moving materials in operation are always externally excited and produce strong vibrations. The moving materials with the homogeneous boundary condition are usually considered. In this paper, the non-homogeneous boundaries are introduced by the support wheels. Equilibrium deformation of the belt is produced by the non-homogeneous boundaries. In order to solve the equilibrium deformation, the differential and integral quadrature methods (DIQMs) are utilized to develop an iterative scheme. The influence of the equilibrium deformation on free and forced nonlinear vibrations of the belt is explored. The DIQMs are applied to solve the natural frequencies and forced resonance responses of transverse vibration around the equilibrium deformation. The Galerkin truncation method (GTM) is utilized to confirm the DIQMs' results. The numerical results demonstrate that the non-homogeneous boundary conditions cause the transverse vibration to deviate from the straight equilibrium, increase the natural frequencies, and lead to coexistence of square nonlinear terms and cubic nonlinear terms. Moreover, the influence of non-homogeneous boundaries can be exacerbated by the axial speed. Therefore, non-homogeneous boundary conditions of axially moving materials especially should be taken into account.

Multi-scale kinetics of a field-directed colloidal phase transition.

PubMed

Swan, James W; Vasquez, Paula A; Whitson, Peggy A; Fincke, E Michael; Wakata, Koichi; Magnus, Sandra H; De Winne, Frank; Barratt, Michael R; Agui, Juan H; Green, Robert D; Hall, Nancy R; Bohman, Donna Y; Bunnell, Charles T; Gast, Alice P; Furst, Eric M

2012-10-02

Polarizable colloids are expected to form crystalline equilibrium phases when exposed to a steady, uniform field. However, when colloids become localized this field-induced phase transition arrests and the suspension persists indefinitely as a kinetically trapped, percolated structure. We anneal such gels formed from magneto-rheological fluids by toggling the field strength at varied frequencies. This processing allows the arrested structure to relax periodically to equilibrium--colloid-rich, cylindrical columns. Two distinct growth regimes are observed: one in which particle domains ripen through diffusive relaxation of the gel, and the other where the system-spanning structure collapses and columnar domains coalesce apparently through field-driven interactions. There is a stark boundary as a function of magnetic field strength and toggle frequency distinguishing the two regimes. These results demonstrate how kinetic barriers to a colloidal phase transition are subverted through measured, periodic variation of driving forces. Such directed assembly may be harnessed to create unique materials from dispersions of colloids.

Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures.

PubMed

Vetterick, Gregory A; Gruber, Jacob; Suri, Pranav K; Baldwin, Jon K; Kirk, Marquis A; Baldo, Pete; Wang, Yong Q; Misra, Amit; Tucker, Garritt J; Taheri, Mitra L

2017-09-25

Many methods used to produce nanocrystalline (NC) materials leave behind non-equilibrium grain boundaries (GBs) containing excess free volume and higher energy than their equilibrium counterparts with identical 5 degrees of freedom. Since non-equilibrium GBs have increased amounts of both strain and free volume, these boundaries may act as more efficient sinks for the excess interstitials and vacancies produced in a material under irradiation as compared to equilibrium GBs. The relative sink strengths of equilibrium and non-equilibrium GBs were explored by comparing the behavior of annealed (equilibrium) and as-deposited (non-equilibrium) NC iron films on irradiation. These results were coupled with atomistic simulations to better reveal the underlying processes occurring on timescales too short to capture using in situ TEM. After irradiation, NC iron with non-equilibrium GBs contains both a smaller number density of defect clusters and a smaller average defect cluster size. Simulations showed that excess free volume contribute to a decreased survival rate of point defects in cascades occurring adjacent to the GB and that these boundaries undergo less dramatic changes in structure upon irradiation. These results suggest that non-equilibrium GBs act as more efficient sinks for defects and could be utilized to create more radiation tolerant materials in future.

CGILS Phase 2 LES intercomparison of response of subtropical marine low cloud regimes to CO 2 quadrupling and a CMIP3 composite forcing change: Large eddy simulation of cloud feedbacks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blossey, Peter N.; Bretherton, Christopher S.; Cheng, Anning

We extended Phase 1 of the CGILS large-eddy simulation (LES) intercomparison in order to understand if subtropical marine boundary-layer clouds respond to idealized climate perturbations consistently in six LES models. Here the responses to quadrupled carbon dioxide (“fast adjustment”) and to a composite climate perturbation representative of CMIP3 multimodel mean 2×CO 2 near-equilibrium conditions are analyzed. As in Phase 1, the LES is run to equilibrium using specified steady summertime forcings representative of three locations in the Northeast Pacific Ocean in shallow well-mixed stratocumulus, decoupled stratocumulus, and shallow cumulus cloud regimes. Our results are generally consistent with a single-LES studymore » of Bretherton et al. (2013) on which this intercomparison was based. Both quadrupled CO 2 and the composite climate perturbation result in less cloud and a shallower boundary layer for all models in well-mixed stratocumulus and for all but a single LES in decoupled stratocumulus and shallow cumulus, corroborating similar findings from global climate models (GCMs). For both perturbations, the amount of cloud reduction varies across the models, but there is less intermodel scatter than in GCMs. Furthermore, the cloud radiative effect changes are much larger in the stratocumulus-capped regimes than in the shallow cumulus regime, for which precipitation buffering may damp the cloud response. In the decoupled stratocumulus and cumulus regimes, both the CO 2 increase and CMIP3 perturbations reduce boundary-layer decoupling, due to the shallowing of inversion height.« less

CGILS Phase 2 LES intercomparison of response of subtropical marine low cloud regimes to CO 2 quadrupling and a CMIP3 composite forcing change: Large eddy simulation of cloud feedbacks

DOE PAGES

Blossey, Peter N.; Bretherton, Christopher S.; Cheng, Anning; ...

2016-10-27

We extended Phase 1 of the CGILS large-eddy simulation (LES) intercomparison in order to understand if subtropical marine boundary-layer clouds respond to idealized climate perturbations consistently in six LES models. Here the responses to quadrupled carbon dioxide (“fast adjustment”) and to a composite climate perturbation representative of CMIP3 multimodel mean 2×CO 2 near-equilibrium conditions are analyzed. As in Phase 1, the LES is run to equilibrium using specified steady summertime forcings representative of three locations in the Northeast Pacific Ocean in shallow well-mixed stratocumulus, decoupled stratocumulus, and shallow cumulus cloud regimes. Our results are generally consistent with a single-LES studymore » of Bretherton et al. (2013) on which this intercomparison was based. Both quadrupled CO 2 and the composite climate perturbation result in less cloud and a shallower boundary layer for all models in well-mixed stratocumulus and for all but a single LES in decoupled stratocumulus and shallow cumulus, corroborating similar findings from global climate models (GCMs). For both perturbations, the amount of cloud reduction varies across the models, but there is less intermodel scatter than in GCMs. Furthermore, the cloud radiative effect changes are much larger in the stratocumulus-capped regimes than in the shallow cumulus regime, for which precipitation buffering may damp the cloud response. In the decoupled stratocumulus and cumulus regimes, both the CO 2 increase and CMIP3 perturbations reduce boundary-layer decoupling, due to the shallowing of inversion height.« less

Mechanisms of devitrification of grain boundary glassy phases in Si3N4 materials

NASA Technical Reports Server (NTRS)

Hench, L. L.

1982-01-01

Changes in the grain boundary (g.b.) phases of Si3N4 are analyzed, the effects of composition and thermal history on devitrification of the g.b. phases are determined, devitrification of the g.b. phases of Si3N are related to mechanical behavior and oxidation sensitivity of the material. The phase relationships that occur within the grain boundaries of Si3N4 containing various densification aids are reviewed. Comparisons of the effects of MgO, Y2O3, CeO2, and Y2O3 + AL2O3 are made in terms of the phase equilibria of the Si3N4 + SiO2 + additive compositional system. Two new equilibrium phase diagrams for the Si3N4-SiO2 and Y2O3 and Si3N4-SiO2-Ce2O3 systems are preented. The effects of Y2O3 vs CeO2 densification aids on the fracture surfaces of Si3N4 are compared. Auger electron spectroscopy shows that both oxides are concentrated within the fracture surface. Scanning electron microscopy shows evidence that Si3N4 with CeO2 formed an intergranular structure of fine grained oxynitride reaction products, as predicted by phase quilibria, whereas the Y2O3 containing sample shows evidence of an intergranular glassy phase.

A review of turbulent-boundary-layer heat transfer research at Stanford, 1958-1983

NASA Technical Reports Server (NTRS)

Moffat, R. J.; Kays, W. M.

1984-01-01

For the past 25 years, there has existed in the Thermosciences Laboratory of the Mechanical Engineering Department of Stanford University a research program, primarily experimental, concerned with heat transfer through turbulent boundary layers. In the early phases of the program, the topics considered were the simple zero-pressure-gradient turbulent boundary layer with constant and with varying surface temperature, and the accelerated boundary layer. Later equilibrium boundary layers were considered along with factors affecting the boundary layer, taking into account transpired flows, flows with axial pressure gradients, transpiration, acceleration, deceleration, roughness, full-coverage film cooling, surface curvature, free convection, and mixed convection. A description is provided of the apparatus and techniques used, giving attention to the smooth plate rig, the rough plate rig, the full-coverage film cooling rig, the curvature rig, the concave wall rig, the mixed convection tunnel, and aspects of data reduction and uncertainty analysis.

Projection of the Liquidus Surface of the Co - Sn - Bi System

NASA Astrophysics Data System (ADS)

Abilov, Ch. I.; Allazov, M. R.; Sadygova, S. G.

2016-11-01

The crystallization behavior of phases in alloys of the Co - Sn - Bi system is studied by the methods of differential thermal (DTA), x-ray phase (XRP) and x-ray diffraction (XRD) analyses and hardness measurement. The projection of the liquidus surface is plotted. The boundaries of layering, the development of the monovariant processes, and the coordinates of the nonvariant equilibrium compositions are determined. Compositions of (Co3Sn2)1 - x Bi x solid solutions suitable for the production of antifriction materials are suggested.

Control of gel swelling and phase separation of weakly charged thermoreversible gels by salt addition

PubMed Central

Solis, Francisco J.; Vernon, Brent

2009-01-01

Doping of thermoreversible polymer gels with charged monomers provides a way to control phase separation and gelation conditions by coupling the properties of the gel with a tunable ionic environment. We analyze the dependence of the gelation and phase separation conditions on the amount of salt present using a mean field model of weakly charged associative polymers. The ions and co-ions present are explicitly considered at the mean field level, and we determine their concentrations in the different equilibrium phases when the system undergoes phase separation. For weak polymer charge, the entropic contributions of the ions to the free energy of the system play a central role in the determination of the location of phase equilibrium. In the simplest case, when the associative interaction responsible for gel formation is independent of the electrostatic interaction, the addition of salt changes the polymer equilibrium concentrations and indirectly changes the measurable swelling of the gel. We construct phase diagrams of these systems showing the location of the coexistence region, the gel-sol boundary and the location of the tie-lines. We determine the swelling of the gel within the co-existence region. Our main result is that the description of the effect of the salt on the properties of the weakly charged gel can be described through an extra contribution to the effective immiscibility parameter χ proportional to the square of the doping degree f2 and to the inverse square of the added salt concentration s−2. PMID:19759854

[delta] precipitation in an Al-Li-Cu-Mg-Zr alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prasad, K.S.; Mukhopadhyay, A.K.; Gokhale, A.A.

1994-05-15

AlLi based [delta] phase has an NaTl structure (i.e., a diamond cubic) with a = 0.637nm and is an equilibrium phase in the binary Al-Li system. In heat treated binary Al-Li alloys of appropriate compositions, [delta] phase can format grain boundaries as well as within the grains. In commercially heat treated Al-Li-Cu alloys of 2090 specification, the grain boundary precipitate [delta] of the binary Al-Li system is replaced by a combination of T[sub 2](Al[sub 6]CuLi[sub 3]), R(Al[sub 5]CuLi[sub 3]) and T[sub 1](Al[sub 2]CuLi) phases. In similarly treated Al-Li-Cu-Mg alloys of 8090 specification, the copper rich T[sub 2] phase, present inmore » the form of Al[sub 6]CuLi[sub 3[minus]x]Mg[sub x], is known to be the major coarse g.b. precipitate. The presence of an Al-Li-Cu-Mg based C phase at the grain boundaries of the commercially heat treated 8090 alloys has also been documented. No detailed study has yet been carried out to verify whether the [delta] phase can be present at the grain boundaries of the commercially heat treated 8090 alloys. Given the correlations between the g.b. phase morphology, g.b. phase chemistry, and the stress corrosion cracking resistance of these alloys, it is important that the g.b. precipitates be examined and identified. In this paper results using TEM are presented to show that the [delta] phase can be present in varying amounts at the grain boundaries in an 8090 alloy when heat treated in the temperature range of 170--350 C. An examination is also made of the [delta] precipitation within the grain to establish that the T[sub 2]/[alpha]-Al interface is the dominant nucleation site for the noncoherent [delta] phase.« less

Chemical vapor deposition modeling: An assessment of current status

NASA Technical Reports Server (NTRS)

Gokoglu, Suleyman A.

1991-01-01

The shortcomings of earlier approaches that assumed thermochemical equilibrium and used chemical vapor deposition (CVD) phase diagrams are pointed out. Significant advancements in predictive capabilities due to recent computational developments, especially those for deposition rates controlled by gas phase mass transport, are demonstrated. The importance of using the proper boundary conditions is stressed, and the availability and reliability of gas phase and surface chemical kinetic information are emphasized as the most limiting factors. Future directions for CVD are proposed on the basis of current needs for efficient and effective progress in CVD process design and optimization.

Discovering the Role of Grain Boundary Complexions in Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harmer, Martin P.

Grain boundaries are inherently an area of disorder in polycrystalline materials which define the transport and various other material properties. The relationship between the interfacial chemistry, structure and the material properties is not well understood. Among the various taxonomies for grain boundaries, Grain Boundary Complexion is a relatively new conceptual scheme that relates the structure and kinetic properties of grain boundaries. In this classification scheme, grain boundaries are considered to be distinct three dimensional (the thickness being considerably smaller as compared to the other two dimensions but nonetheless discernible) equilibrium thermodynamic phases abutted between two crystalline phases. The stability andmore » structure of these interfacial phases are dictated by various thermodynamic variables such as temperature, stress (pressure), interfacial chemistry (chemical potential) and most importantly by the energies of the adjoining crystal surfaces. These phases are only stable within the constraint of the adjoining grains. Although these interfacial phases are not stable in bulk form, they can transform from one complexion to another as a function of various thermodynamic variables analogous to the behavior of bulk phases. Examples of different complexions have been reported in various publications. However, a systematic investigation exploring the existence of grain boundary complexions in material systems other than alumina remains to be done. Although the role of interfacial chemistry on grain boundary complexions in alumina has been addressed, a clear understanding of the underlying thermodynamics governing complexion formation is lacking. Finally, the effects of grain boundary complexions in bulk material properties are widely unknown. Factors above urge a thorough exploration of grain boundary complexions in a range of different materials systems The purpose of the current program is to verify the existence of grain boundary complexion in a range of materials systems, and to characterize their structures, range of stability and selected physical properties. First, an Au-based bilayer interfacial phase was discovered at a bicrystal boundary in the Si-Au system. This bilayer transitioned abruptly to an intrinsic (“clean”) grain boundary phase, suggesting first-order phase behavior. This study represents the discovery of grain boundary complexions in a completely new system, i.e., a semiconductor-metal system, giving further support to the expectation that grain boundary complexions are a general phenomenon not limited to any particular class of materials. The TiO 2-CuO system exhibited four grain boundary interfacial phases: a monolayer, disordered bilayer, disordered trilayer, and non-wetting nanoscale amorphous drop (which likely resulted from dewetting of a nanoscale IGF). SiO 2 contamination was discovered in the TiO 2-CuO samples, and we hypothesize that this impurity may have caused an “order-disorder” transition to occur. In other words, we expect that pure TiO 2-CuO may have a higher tendency to exhibit ordered bilayer and trilayer complexions, which may also exhibit a well-defined order-disorder transition temperature. In this effort we have also identified unique complexion transitions in yttria and strontium titanate.« less

Lattice Boltzmann simulations of multiple-droplet interaction dynamics.

PubMed

Zhou, Wenchao; Loney, Drew; Fedorov, Andrei G; Degertekin, F Levent; Rosen, David W

2014-03-01

A lattice Boltzmann (LB) formulation, which is consistent with the phase-field model for two-phase incompressible fluid, is proposed to model the interface dynamics of droplet impingement. The interparticle force is derived by comparing the macroscopic transport equations recovered from LB equations with the governing equations of the continuous phase-field model. The inconsistency between the existing LB implementations and the phase-field model in calculating the relaxation time at the phase interface is identified and an approximation is proposed to ensure the consistency with the phase-field model. It is also shown that the commonly used equilibrium velocity boundary for the binary fluid LB scheme does not conserve momentum at the wall boundary and a modified scheme is developed to ensure the momentum conservation at the boundary. In addition, a geometric formulation of the wetting boundary condition is proposed to replace the popular surface energy formulation and results show that the geometric approach enforces the prescribed contact angle better than the surface energy formulation in both static and dynamic wetting. The proposed LB formulation is applied to simulating droplet impingement dynamics in three dimensions and results are compared to those obtained with the continuous phase-field model, the LB simulations reported in the literature, and experimental data from the literature. The results show that the proposed LB simulation approach yields not only a significant speed improvement over the phase-field model in simulating droplet impingement dynamics on a submillimeter length scale, but also better accuracy than both the phase-field model and the previously reported LB techniques when compared to experimental data. Upon validation, the proposed LB modeling methodology is applied to the study of multiple-droplet impingement and interactions in three dimensions, which demonstrates its powerful capability of simulating extremely complex interface phenomena.

Nonlinear convective analysis of a rotating Oldroyd-B nanofluid layer under thermal non-equilibrium utilizing Al2O3-EG colloidal suspension

NASA Astrophysics Data System (ADS)

Agarwal, Shilpi; Rana, Puneet

2016-04-01

In this paper, we examine a layer of Oldroyd-B nanofluid for linear and nonlinear regimes under local thermal non-equilibrium conditions for the classical Rayleigh-Bénard problem. The free-free boundary condition has been implemented with the flux for nanoparticle concentration being zero at edges. The Oberbeck-Boussinesq approximation holds good and for the rotational effect Coriolis term is included in the momentum equation. A two-temperature model explains the effect of local thermal non-equilibrium among the particle and fluid phases. The criteria for onset of stationary convection has been derived as a function of the non-dimensionalized parameters involved including the Taylor number. The assumed boundary conditions negate the possibility of overstability due to the absence of opposing forces responsible for it. The thermal Nusselt number has been obtained utilizing a weak nonlinear theory in terms of various pertinent parameters in the steady and transient mode, and has been depicted graphically. The main findings signify that the rotation has a stabilizing effect on the system. The stress relaxation parameter λ_1 inhibits whereas the strain retardation parameter λ_2 exhibits heat transfer utilizing Al2O3 nanofluids.

Molecular chirality and domain shapes in lipid monolayers on aqueous surfaces

NASA Astrophysics Data System (ADS)

Krüger, Peter; Lösche, Mathias

2000-11-01

The shapes of domain boundaries in the mesoscopic phase separation of phospholipids in aqueous surface monolayers are analyzed with particular attention to the influence of molecular chirality. We have calculated equilibrium shapes of such boundaries, and show that the concept of spontaneous curvature-derived from an effective pair potential between the chiral molecules-yields an adequate description of the contribution of chirality to the total energy of the system. For enantiomeric dipalmitoylphosphatidylcholine in pure monolayers, and in mixtures with impurities that adsorb preferentially at the (one-dimensional) boundary line between the isotropic and anisotropic fluid phases, such as cyanobiphenyl (5CB), a total energy term that includes line tension, electrostatic dipole-dipole interaction, and spontaneous curvature is sufficient to describe the shapes of well-separated domain boundaries in full detail. As soon as interdomain distances fall below the domain sizes upon compression of a monolayer, fluctuations take over in determining its detailed structural morphology. Using Minkowski measures for the well-studied dimyristoyl phosphatidic acid (DMPA)/cholesterol system, we show that calculations accounting for line tension, electrostatic repulsion, and molecular chirality yield boundary shapes that are of the same topology as the experimentally observed structures. At a fixed molecular area in the phase coexistence region, the DMPA/cholesterol system undergoes an exponential decay of the line tension λ with decreasing subphase temperature T.

An energy-based equilibrium contact angle boundary condition on jagged surfaces for phase-field methods.

PubMed

Frank, Florian; Liu, Chen; Scanziani, Alessio; Alpak, Faruk O; Riviere, Beatrice

2018-08-01

We consider an energy-based boundary condition to impose an equilibrium wetting angle for the Cahn-Hilliard-Navier-Stokes phase-field model on voxel-set-type computational domains. These domains typically stem from μCT (micro computed tomography) imaging of porous rock and approximate a (on μm scale) smooth domain with a certain resolution. Planar surfaces that are perpendicular to the main axes are naturally approximated by a layer of voxels. However, planar surfaces in any other directions and curved surfaces yield a jagged/topologically rough surface approximation by voxels. For the standard Cahn-Hilliard formulation, where the contact angle between the diffuse interface and the domain boundary (fluid-solid interface/wall) is 90°, jagged surfaces have no impact on the contact angle. However, a prescribed contact angle smaller or larger than 90° on jagged voxel surfaces is amplified. As a remedy, we propose the introduction of surface energy correction factors for each fluid-solid voxel face that counterbalance the difference of the voxel-set surface area with the underlying smooth one. The discretization of the model equations is performed with the discontinuous Galerkin method. However, the presented semi-analytical approach of correcting the surface energy is equally applicable to other direct numerical methods such as finite elements, finite volumes, or finite differences, since the correction factors appear in the strong formulation of the model. Copyright © 2018 Elsevier Inc. All rights reserved.

The effect of an external electric field on the growth of incongruent-melting material

NASA Astrophysics Data System (ADS)

Uda, Satoshi; Huang, Xinming; Wang, Shou-Qi

2005-02-01

The significance of an electric field on the crystallization process is differentiated into two consequences; (i) thermodynamic effect and (ii) growth-dynamic effect. The former modifies the chemical potential of the associated phases which changes the equilibrium phase relationship while the latter influences the solute transport, growth kinetics, surface creation and defect generation during growth. The intrinsic electric field generating during growth is attributed to the crystallization-related electromotive force and the thermoelectric power driven by the temperature gradient at the interface which influences the solute transport and solute partitioning. The external electric field was applied to the growth apparatus in the ternary system of La2O3- Ga2O3- SiO2 so that the chemical potential of both solid and liquid phases changed leading to the variation of the equilibrium phase relationship. Imposing a 500 V/cm electric field on the system moved the boundary of primary phase field of lanthanum gallate ( LaGaO3) and Ga-bearing lanthanum silicate ( La14GaxSi9-xO) toward the SiO2 apex by 5 mol% which clearly demonstrated the change of the phase relationship by the external electric field.

Dynamic non-equilibrium wall-modeling for large eddy simulation at high Reynolds numbers

NASA Astrophysics Data System (ADS)

Kawai, Soshi; Larsson, Johan

2013-01-01

A dynamic non-equilibrium wall-model for large-eddy simulation at arbitrarily high Reynolds numbers is proposed and validated on equilibrium boundary layers and a non-equilibrium shock/boundary-layer interaction problem. The proposed method builds on the prior non-equilibrium wall-models of Balaras et al. [AIAA J. 34, 1111-1119 (1996)], 10.2514/3.13200 and Wang and Moin [Phys. Fluids 14, 2043-2051 (2002)], 10.1063/1.1476668: the failure of these wall-models to accurately predict the skin friction in equilibrium boundary layers is shown and analyzed, and an improved wall-model that solves this issue is proposed. The improvement stems directly from reasoning about how the turbulence length scale changes with wall distance in the inertial sublayer, the grid resolution, and the resolution-characteristics of numerical methods. The proposed model yields accurate resolved turbulence, both in terms of structure and statistics for both the equilibrium and non-equilibrium flows without the use of ad hoc corrections. Crucially, the model accurately predicts the skin friction, something that existing non-equilibrium wall-models fail to do robustly.

Signatures of a macroscopic switching transition for a dynamic microtubule

NASA Astrophysics Data System (ADS)

Aparna, J. S.; Padinhateeri, Ranjith; Das, Dibyendu

2017-04-01

Characterising complex kinetics of non-equilibrium self-assembly of bio-filaments is of general interest. Dynamic instability in microtubules, consisting of successive catastrophes and rescues, is observed to occur as a result of the non-equilibrium conversion of GTP-tubulin to GDP-tubulin. We study this phenomenon using a model for microtubule kinetics with GTP/GDP state-dependent polymerisation, depolymerisation and hydrolysis of subunits. Our results reveal a sharp switch-like transition in the mean velocity of the filaments, from a growth phase to a shrinkage phase, with an associated co-existence of the two phases. This transition is reminiscent of the discontinuous phase transition across the liquid-gas boundary. We probe the extent of discontinuity in the transition quantitatively using characteristic signatures such as bimodality in velocity distribution, variance and Binder cumulant, and also hysteresis behaviour of the system. We further investigate ageing behaviour in catastrophes of the filament, and find that the multi-step nature of catastrophes is intensified in the vicinity of the switching transition. This assumes importance in the context of Microtubule Associated Proteins which have the potential of altering kinetic parameter values.

A theory for the phase behavior of mixtures of active particles.

PubMed

Takatori, Sho C; Brady, John F

2015-10-28

Systems at equilibrium like molecular or colloidal suspensions have a well-defined thermal energy kBT that quantifies the particles' kinetic energy and gauges how "hot" or "cold" the system is. For systems far from equilibrium, such as active matter, it is unclear whether the concept of a "temperature" exists and whether self-propelled entities are capable of thermally equilibrating like passive Brownian suspensions. Here we develop a simple mechanical theory to study the phase behavior and "temperature" of a mixture of self-propelled particles. A mixture of active swimmers and passive Brownian particles is an ideal system for discovery of the temperature of active matter and the quantities that get shared upon particle collisions. We derive an explicit equation of state for the active/passive mixture to compute a phase diagram and to generalize thermodynamic concepts like the chemical potential and free energy for a mixture of nonequilibrium species. We find that different stability criteria predict in general different phase boundaries, facilitating considerations in simulations and experiments about which ensemble of variables are held fixed and varied.

Plasma boundary shape control and real-time equilibrium reconstruction on NSTX-U

DOE PAGES

Boyer, M. D.; Battaglia, D. J.; Mueller, D.; ...

2018-01-25

Here, the upgrade to the National Spherical Torus eXperiment (NSTX-U) included two main improvements: a larger center-stack, enabling higher toroidal field and longer pulse duration, and the addition of three new tangentially aimed neutral beam sources, which increase available heating and current drive, and allow for flexibility in shaping power, torque, current, and particle deposition profiles. To best use these new capabilities and meet the high-performance operational goals of NSTX-U, major upgrades to the NSTX-U control system (NCS) hardware and software have been made. Several control algorithms, including those used for real-time equilibrium reconstruction and shape control, have been upgradedmore » to improve and extend plasma control capabilities. As part of the commissioning phase of first plasma operations, the shape control system was tuned to control the boundary in both inner-wall limited and diverted discharges. It has been used to accurately track the requested evolution of the boundary (including the size of the inner gap between the plasma and central solenoid, which is a challenge for the ST configuration), X-point locations, and strike point locations, enabling repeatable discharge evolutions for scenario development and diagnostic commissioning.« less

Plasma boundary shape control and real-time equilibrium reconstruction on NSTX-U

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boyer, M. D.; Battaglia, D. J.; Mueller, D.

Here, the upgrade to the National Spherical Torus eXperiment (NSTX-U) included two main improvements: a larger center-stack, enabling higher toroidal field and longer pulse duration, and the addition of three new tangentially aimed neutral beam sources, which increase available heating and current drive, and allow for flexibility in shaping power, torque, current, and particle deposition profiles. To best use these new capabilities and meet the high-performance operational goals of NSTX-U, major upgrades to the NSTX-U control system (NCS) hardware and software have been made. Several control algorithms, including those used for real-time equilibrium reconstruction and shape control, have been upgradedmore » to improve and extend plasma control capabilities. As part of the commissioning phase of first plasma operations, the shape control system was tuned to control the boundary in both inner-wall limited and diverted discharges. It has been used to accurately track the requested evolution of the boundary (including the size of the inner gap between the plasma and central solenoid, which is a challenge for the ST configuration), X-point locations, and strike point locations, enabling repeatable discharge evolutions for scenario development and diagnostic commissioning.« less

Plasma boundary shape control and real-time equilibrium reconstruction on NSTX-U

NASA Astrophysics Data System (ADS)

Boyer, M. D.; Battaglia, D. J.; Mueller, D.; Eidietis, N.; Erickson, K.; Ferron, J.; Gates, D. A.; Gerhardt, S.; Johnson, R.; Kolemen, E.; Menard, J.; Myers, C. E.; Sabbagh, S. A.; Scotti, F.; Vail, P.

2018-03-01

The upgrade to the National Spherical Torus eXperiment (NSTX-U) included two main improvements: a larger center-stack, enabling higher toroidal field and longer pulse duration, and the addition of three new tangentially aimed neutral beam sources, which increase available heating and current drive, and allow for flexibility in shaping power, torque, current, and particle deposition profiles. To best use these new capabilities and meet the high-performance operational goals of NSTX-U, major upgrades to the NSTX-U control system (NCS) hardware and software have been made. Several control algorithms, including those used for real-time equilibrium reconstruction and shape control, have been upgraded to improve and extend plasma control capabilities. As part of the commissioning phase of first plasma operations, the shape control system was tuned to control the boundary in both inner-wall limited and diverted discharges. It has been used to accurately track the requested evolution of the boundary (including the size of the inner gap between the plasma and central solenoid, which is a challenge for the ST configuration), X-point locations, and strike point locations, enabling repeatable discharge evolutions for scenario development and diagnostic commissioning.

Minimal color-flavor-locked-nuclear interface

NASA Astrophysics Data System (ADS)

Alford, Mark; Rajagopal, Krishna; Reddy, Sanjay; Wilczek, Frank

2001-10-01

At nuclear matter density, electrically neutral strongly interacting matter in weak equilibrium is made of neutrons, protons, and electrons. At sufficiently high density, such matter is made of up, down, and strange quarks in the color-flavor-locked (CFL) phase, with no electrons. As a function of increasing density (or, perhaps, increasing depth in a compact star) other phases may intervene between these two phases, which are guaranteed to be present. The simplest possibility, however, is a single first order phase transition between CFL and nuclear matter. Such a transition, in space, could take place either through a mixed phase region or at a single sharp interface with electron-free CFL and electron-rich nuclear matter in stable contact. Here we construct a model for such an interface. It is characterized by a region of separated charge, similar to an inversion layer at a metal-insulator boundary. On the CFL side, the charged boundary layer is dominated by a condensate of negative kaons. We then consider the energetics of the mixed phase alternative. We find that the mixed phase will occur only if the nuclear-CFL surface tension is significantly smaller than dimensional analysis would indicate.

Anomalous partitioning of water in coexisting liquid phases of lipid multilayers near 100% relative humidity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Yicong; Ghosh, Sajal K.; Bera, Sambhunath

2015-11-30

X-ray diffraction is used to determine the hydration dependence of a ternary mixture lipid multilayer structure which has phase separated into liquid-ordered (Lo) and liquid-disordered (Ld) phases. An anomaly is observed in the swelling behavior of the Ld phase at a relative humidity (RH) close to 100%, which is different from the anomalous swelling happens close to the main lipid gel-fluid transition. The lamellar repeat distance of the Ld phase swells by an extra 4 Å, well beyond the equilibrium spacing predicted by the inter-bilayer forces. This anomalous swelling is caused by the hydrophobic mismatch energy at the domain boundaries,more » which produces surprisingly long range effect.« less

Finite-Rate Ablation Boundary Conditions for Carbon-Phenolic Heat-Shield

NASA Technical Reports Server (NTRS)

Chen, Y.-K.; Milos, Frank S.

2003-01-01

A formulation of finite-rate ablation surface boundary conditions, including oxidation, nitridation, and sublimation of carbonaceous material with pyrolysis gas injection, has been developed based on surface species mass conservation. These surface boundary conditions are discretized and integrated with a Navier-Stokes solver. This numerical procedure can predict aerothermal heating, chemical species concentration, and carbonaceous material ablation rate over the heatshield surface of re-entry space vehicles. In this study, the gas-gas and gas-surface interactions are established for air flow over a carbon-phenolic heatshield. Two finite-rate gas-surface interaction models are considered in the present study. The first model is based on the work of Park, and the second model includes the kinetics suggested by Zhluktov and Abe. Nineteen gas phase chemical reactions and four gas-surface interactions are considered in the present model. There is a total of fourteen gas phase chemical species, including five species for air and nine species for ablation products. Three test cases are studied in this paper. The first case is a graphite test model in the arc-jet stream; the second is a light weight Phenolic Impregnated Carbon Ablator at the Stardust re-entry peak heating conditions, and the third is a fully dense carbon-phenolic heatshield at the peak heating point of a proposed Mars Sample Return Earth Entry Vehicle. Predictions based on both finite-rate gas- surface interaction models are compared with those obtained using B' tables, which were created based on the chemical equilibrium assumption. Stagnation point convective heat fluxes predicted using Park's finite-rate model are far below those obtained from chemical equilibrium B' tables and Zhluktov's model. Recession predictions from Zhluktov's model are generally lower than those obtained from Park's model and chemical equilibrium B' tables. The effect of species mass diffusion on predicted ablation rate is also examined.

Collective effects in models for interacting molecular motors and motor-microtubule mixtures

NASA Astrophysics Data System (ADS)

Menon, Gautam I.

2006-12-01

Three problems in the statistical mechanics of models for an assembly of molecular motors interacting with cytoskeletal filaments are reviewed. First, a description of the hydrodynamical behaviour of density-density correlations in fluctuating ratchet models for interacting molecular motors is outlined. Numerical evidence indicates that the scaling properties of dynamical behaviour in such models belong to the KPZ universality class. Second, the generalization of such models to include boundary injection and removal of motors is provided. In common with known results for the asymmetric exclusion processes, simulations indicate that such models exhibit sharp boundary driven phase transitions in the thermodynamic limit. In the third part of this paper, recent progress towards a continuum description of pattern formation in mixtures of motors and microtubules is described, and a non-equilibrium “phase-diagram” for such systems discussed.

Direct measurement of methane hydrate composition along the hydrate equilibrium boundary

USGS Publications Warehouse

Circone, S.; Kirby, S.H.; Stern, L.A.

2005-01-01

The composition of methane hydrate, namely nW for CH 4??nWH2O, was directly measured along the hydrate equilibrium boundary under conditions of excess methane gas. Pressure and temperature conditions ranged from 1.9 to 9.7 MPa and 263 to 285 K. Within experimental error, there is no change in hydrate composition with increasing pressure along the equilibrium boundary, but nW may show a slight systematic decrease away from this boundary. A hydrate stoichiometry of n W = 5.81-6.10 H2O describes the entire range of measured values, with an average composition of CH4??5.99(??0.07) H2O along the equilibrium boundary. These results, consistent with previously measured values, are discussed with respect to the widely ranging values obtained by thermodynamic analysis. The relatively constant composition of methane hydrate over the geologically relevant pressure and temperature range investigated suggests that in situ methane hydrate compositions may be estimated with some confidence. ?? 2005 American Chemical Society.

Bootstrap current control studies in the Wendelstein 7-X stellarator using the free-plasma-boundary version of the SIESTA MHD equilibrium code

NASA Astrophysics Data System (ADS)

Peraza-Rodriguez, H.; Reynolds-Barredo, J. M.; Sanchez, R.; Tribaldos, V.; Geiger, J.

2018-02-01

The recently developed free-plasma-boundary version of the SIESTA MHD equilibrium code (Hirshman et al 2011 Phys. Plasmas 18 062504; Peraza-Rodriguez et al 2017 Phys. Plasmas 24 082516) is used for the first time to study scenarios with considerable bootstrap currents for the Wendelstein 7-X (W7-X) stellarator. Bootstrap currents in the range of tens of kAs can lead to the formation of unwanted magnetic island chains or stochastic regions within the plasma and alter the boundary rotational transform due to the small shear in W7-X. The latter issue is of relevance since the island divertor operation of W7-X relies on a proper positioning of magnetic island chains at the plasma edge to control the particle and energy exhaust towards the divertor plates. Two scenarios are examined with the new free-plasma-boundary capabilities of SIESTA: a freely evolving bootstrap current one that illustrates the difficulties arising from the dislocation of the boundary islands, and a second one in which off-axis electron cyclotron current drive (ECCD) is applied to compensate the effects of the bootstrap current and keep the island divertor configuration intact. SIESTA finds that off-axis ECCD is indeed able to keep the location and phase of the edge magnetic island chain unchanged, but it may also lead to an undesired stochastization of parts of the confined plasma if the EC deposition radial profile becomes too narrow.

Assembly of hard spheres in a cylinder: a computational and experimental study.

PubMed

Fu, Lin; Bian, Ce; Shields, C Wyatt; Cruz, Daniela F; López, Gabriel P; Charbonneau, Patrick

2017-05-14

Hard spheres are an important benchmark of our understanding of natural and synthetic systems. In this work, colloidal experiments and Monte Carlo simulations examine the equilibrium and out-of-equilibrium assembly of hard spheres of diameter σ within cylinders of diameter σ≤D≤ 2.82σ. Although phase transitions formally do not exist in such systems, marked structural crossovers can nonetheless be observed. Over this range of D, we find in simulations that structural crossovers echo the structural changes in the sequence of densest packings. We also observe that the out-of-equilibrium self-assembly depends on the compression rate. Slow compression approximates equilibrium results, while fast compression can skip intermediate structures. Crossovers for which no continuous line-slip exists are found to be dynamically unfavorable, which is the main source of this difference. Results from colloidal sedimentation experiments at low diffusion rate are found to be consistent with the results of fast compressions, as long as appropriate boundary conditions are used.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Baoguang

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

A new problem in mathematical physics associated with the problem of coherent phase transformation

NASA Astrophysics Data System (ADS)

Grinfeld, M. A.

1985-06-01

The description of heterogeneous coherent phase equilibria in an elastic single component system is shown to lead, in the approximation of small intrinsic deformation, to a new problem in mathematical physics with an unknown bound. The low order terms of the resulting system of equilibrium equations coincide with the equations of the classical linear theory of elasticity (generally speaking, anisotropic); however, the problem remains strongly nonlinear overall, inasmuch as it contains an unknown bound and a boundary condition on it which is quadratic with respect to translation. The formulas obtained are used to find certain explicit solutions to the boundary problems. As an example, the problem of heterogeneous equilibria in an infinite rectangular isotropic beam with free faces and constant loading on the surfaces x squared = const can be examined. A modeling problem for the asymptote of small intrinsic deformation during coherent phase transformation is presented as a scalar analog of the vector problem considered initially.

Equilibrium composition of interphase boundaries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wynblatt, P.

1990-01-01

Two modeling approaches have been used to investigate segregation effects at interphase boundaries. The first approach is based on the nearest neighbor bond model, used in conjunction with the regular solution approximation, and is an extension of an earlier framework developed to address segregation phenomena at free surfaces. In order to model a semicoherent interphase boundary, we have employed a second modeling approach, based on Monte Carol simulation, in conjunction with the embedded atom method (EAM). The EAM is a powerful new method for describing interatomic interactions in metallic systems. It includes certain many-body interactions that depend on the localmore » environment of an atom. The Monte Carol approach has been applied to semicoherent interphase boundaries in Cu-Ag-Au alloys dilute in Au. These alloys consist of coexisting Cu-rich and Ag-rich phases, which differ in lattice constant by about 12%, such that good matching across in interface occurs when nine structural units of the Cu-rich phase are opposed to eight structural units of the Ag-rich phase. Thus far, interfaces with two different orientations have been studied: {l brace}001{r brace}-Cu//{l brace}001{r brace}-Ag, {l angle}110{r angle}-Cu//{l angle}110{r angle}-Ag; and {l brace}111{r brace}-Cu//{l brace}111{r brace}-Ag, {l angle}110{r angle}-Cu//{l angle}110{r angle}-Ag. These two interfaces will be referred to as the (001) and (111) interphase boundaries, for short. 18 refs.« less

Interactions between coherent twin boundaries and phase transition of iron under dynamic loading and unloading

NASA Astrophysics Data System (ADS)

Wang, Kun; Chen, Jun; Zhang, Xueyang; Zhu, Wenjun

2017-09-01

Phase transitions and deformation twins are constantly reported in many BCC metals under high pressure, whose interactions are of fundamental importance to understand the strengthening mechanism of these metals under extreme conditions. However, the interactions between twins and phase transition in BCC metals remain largely unexplored. In this work, interactions between coherent twin boundaries and α ↔ ɛ phase transition of iron are investigated using both non-equilibrium molecular dynamics simulations and the nudged elastic band method. Mechanisms of both twin-assisted phase transition and reverse phase transition are studied, and orientation relationships between BCC and HCP phases are found to be ⟨"separators="|11 1 ¯ ⟩ B C C||⟨"separators="|1 ¯2 1 ¯ 0 ⟩ H C P and ⟨"separators="|1 1 ¯ 0 ⟩ B C C||⟨"separators="|0001 ⟩ H C P for both cases. The twin boundary corresponds to {"separators="|10 1 ¯ 0 } H C P after the phase transition. It is amazing that the reverse transition seems to be able to "memorize" and recover the initial BCC twins. The memory would be partly lost when plastic slips take place in the HCP phase before the reverse transition. In the recovered initial BCC twins, three major twin spacings are observed, which are well explained in terms of energy barriers of transition from the HCP phase to the BCC twin. Besides, the variant selection rule of the twin assisted phase transition is also discussed. The results of present work could be expected to give some clues for producing ultra-fine grain structures in materials exhibiting martensitic phase transition.

Scenarios of stable Vapor→Liquid Droplet→Solid Nanowire growth

NASA Astrophysics Data System (ADS)

Nebol`sin, Valery A.; Dunaev, Alexander I.; Tatarenkov, Alexander F.; Shmakova, Svetlana S.

2016-09-01

In the process of Nanowire (NW) growth under the Vapor→Liquid Droplet→Solid (VLS) scheme, the stages that reach the boundary of the crystallization front (the triple phase line (TPL)) under the droplet of the catalyst are either absorbed by the TPL, or accumulate ahead of it. It has been shown that, in the first case, TPL can release stages, which leads to a decrease in supersaturation necessary for NW growth. An equation has been derived, which defines the change in free surface energy of the three-phase system in the absorption (release) of a stage, being a function of the contact angle of the droplet, and the ratio between the phase conjugation angles interface at equilibrium shift in the boundary line. A thermodynamic model has been developed and three possible scenarios for sustainable NW growth: Non-Wetting, Wetting and Fully Wetting have been considered in accordance with the processes occurring at the interface of three phases. The results obtained for each scenario were used to analyze the polytypism of GaAs and InAs NW, the radial periodic instability of Si NW and the formation of "negative" NW.

Nanosecond X-ray Photon Correlation Spectroscopy on Magnetic Skyrmions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seaberg, M. H.; Holladay, B.; Lee, J. C. T.

We report an X-ray photon correlation spectroscopy method that exploits the recent development of the two-pulse mode at the Linac Coherent Light Source. By using coherent resonant X-ray magnetic scattering, we studied spontaneous fluctuations on nanosecond timescales in thin films of multilayered Fe/Gd that exhibit ordered stripe and skyrmion lattice phases. The correlation time of the fluctuations was found to differ between the skyrmion phase and near the stripe-skyrmion boundary. As a result, this technique will enable a significant new area of research on the study of equilibrium fluctuations in condensed matter.

Nanosecond X-ray Photon Correlation Spectroscopy on Magnetic Skyrmions

DOE PAGES

Seaberg, M. H.; Holladay, B.; Lee, J. C. T.; ...

2017-08-09

We report an X-ray photon correlation spectroscopy method that exploits the recent development of the two-pulse mode at the Linac Coherent Light Source. By using coherent resonant X-ray magnetic scattering, we studied spontaneous fluctuations on nanosecond timescales in thin films of multilayered Fe/Gd that exhibit ordered stripe and skyrmion lattice phases. The correlation time of the fluctuations was found to differ between the skyrmion phase and near the stripe-skyrmion boundary. As a result, this technique will enable a significant new area of research on the study of equilibrium fluctuations in condensed matter.

Flow induced crystallisation of penetrable particles

NASA Astrophysics Data System (ADS)

Scacchi, Alberto; Brader, Joseph M.

2018-03-01

For a system of Brownian particles interacting via a soft exponential potential we investigate the interaction between equilibrium crystallisation and spatially varying shear flow. For thermodynamic state points within the liquid part of the phase diagram, but close to the crystallisation phase boundary, we observe that imposing a Poiseuille flow can induce nonequilibrium crystalline ordering in regions of low shear gradient. The physical mechanism responsible for this phenomenon is shear-induced particle migration, which causes particles to drift preferentially towards the center of the flow channel, thus increasing the local density in the channel center. The method employed is classical dynamical density functional theory.

Flow induced crystallisation of penetrable particles.

PubMed

Scacchi, Alberto; Brader, Joseph M

2018-03-07

For a system of Brownian particles interacting via a soft exponential potential we investigate the interaction between equilibrium crystallisation and spatially varying shear flow. For thermodynamic state points within the liquid part of the phase diagram, but close to the crystallisation phase boundary, we observe that imposing a Poiseuille flow can induce nonequilibrium crystalline ordering in regions of low shear gradient. The physical mechanism responsible for this phenomenon is shear-induced particle migration, which causes particles to drift preferentially towards the center of the flow channel, thus increasing the local density in the channel center. The method employed is classical dynamical density functional theory.

Dynamic stimulation of quantum coherence in systems of lattice bosons.

PubMed

Robertson, Andrew; Galitski, Victor M; Refael, Gil

2011-04-22

Thermal fluctuations tend to destroy long-range phase correlations. Consequently, bosons in a lattice will undergo a transition from a phase-coherent superfluid as the temperature rises. Contrary to common intuition, however, we show that nonequilibrium driving can be used to reverse this thermal decoherence. This is possible because the energy distribution at equilibrium is rarely optimal for the manifestation of a given quantum property. We demonstrate this in the Bose-Hubbard model by calculating the nonequilibrium spatial correlation function with periodic driving. We show that the nonequilibrium phase boundary between coherent and incoherent states at finite bath temperatures can be made qualitatively identical to the familiar zero-temperature phase diagram, and we discuss the experimental manifestation of this phenomenon in cold atoms.

Many-body localization beyond eigenstates in all dimensions

NASA Astrophysics Data System (ADS)

Chandran, A.; Pal, A.; Laumann, C. R.; Scardicchio, A.

2016-10-01

Isolated quantum systems with quenched randomness exhibit many-body localization (MBL), wherein they do not reach local thermal equilibrium even when highly excited above their ground states. It is widely believed that individual eigenstates capture this breakdown of thermalization at finite size. We show that this belief is false in general and that a MBL system can exhibit the eigenstate properties of a thermalizing system. We propose that localized approximately conserved operators (l*-bits) underlie localization in such systems. In dimensions d >1 , we further argue that the existing MBL phenomenology is unstable to boundary effects and gives way to l*-bits . Physical consequences of l*-bits include the possibility of an eigenstate phase transition within the MBL phase unrelated to the dynamical transition in d =1 and thermal eigenstates at all parameters in d >1 . Near-term experiments in ultracold atomic systems and numerics can probe the dynamics generated by boundary layers and emergence of l*-bits .

Communications: Complete description of re-entrant phase behavior in a charge variable colloidal model system.

PubMed

Wette, Patrick; Klassen, Ina; Holland-Moritz, Dirk; Herlach, Dieter M; Schöpe, Hans Joachim; Lorenz, Nina; Reiber, Holger; Palberg, Thomas; Roth, Stephan V

2010-04-07

In titration experiments with NaOH, we have determined the full phase diagram of charged colloidal spheres in dependence on the particle density n, the particle effective charge Z(eff) and the concentration of screening electrolyte c using microscopy, light and ultrasmall angle x-ray scattering (USAXS). For sufficiently large n, the system crystallizes upon increasing Z(eff) at constant c and melts upon increasing c at only slightly altered Z(eff). In contrast to earlier work, equilibrium phase boundaries are consistent with a universal melting line prediction from computer simulation, if the elasticity effective charge is used. This charge accounts for both counterion condensation and many-body effects.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, S.; Yang, M.; Song, X.L.

The Laves phase precipitation process was characterised by means of field emission scanning electron microscopy to demonstrate its effect on creep rupture strength of steels with a fully ferritic matrix. To eliminate the effects of carbide and carbonitride precipitations so that the creep rupture data can be analysed exclusively in relation to the Laves phase precipitation process, an alloy Fe–9Cr–3Co–3W (wt.%) without C and N additions was used for the study. Creep rupture strengths were measured and volume fraction and particle size of Laves phase precipitates in the ruptured specimens were analysed. It was found that the creep rupture strengthmore » started to collapse (or decrease more rapidly) long before the Laves phase precipitation reached equilibrium fraction. This was related to the onset of the coarsening of Laves phase particles, which precipitated only on grain boundaries and hence contributed little to precipitation strengthening. Creep deformation had no effect either on the precipitation kinetics or on the growth kinetics of Laves phase particles. - Highlights: • Laves phase precipitation at 650 °C was characterised for Fe–9Cr–3W–3Co alloy. • Laves phase precipitated predominantly on grain boundaries. • Creep deformation had no effect on Laves phase precipitation and growth kinetics. • Creep strength started to collapse long before Laves phase precipitation is ended. • Collapse of creep strength was attributed to the coarsening of Laves phase particles.« less

Curvature-induced microswarming and clustering of self-propelled particles

NASA Astrophysics Data System (ADS)

Bruss, Isaac; Glotzer, Sharon

Non-equilibrium active matter systems exhibit many unique phenomena, such as motility-induced phase separation and swarming. However, little is known about how these behaviors depend on the geometry of the environment. To answer this question, we use Brownian dynamics simulations to study the effects of Gaussian curvature on self-propelled particles by confining them to the surface of a sphere. We find that a modest amount of curvature promotes phase separation by altering the shape of a cluster's boundary. Alternatively, particles on surfaces of high curvature experience reduced phase separation and instead form microswarms, where particles share a common orbit. We show that this novel flocking behavior is distinct from other previously studied examples, in that it is not explicitly incorporated into our model through Vicsek-like alignment rules nor torques. Rather, we find that microswarms emerge solely due to the geometric link between orientation and velocity, a property exclusive to surfaces with non-zero Gaussian curvature. These findings reveal the important role of local environment on the global emergent behavior of non-equilibrium systems. Center for Bio-Inspired Engineering (DOE Award # DE-SC0000989).

Modeling solvent evaporation during thin film formation in phase separating polymer mixtures

DOE PAGES

Cummings, John; Lowengrub, John S.; Sumpter, Bobby G.; ...

2018-02-09

Preparation of thin films by dissolving polymers in a common solvent followed by evaporation of the solvent has become a routine processing procedure. However, modeling of thin film formation in an evaporating solvent has been challenging due to a need to simulate processes at multiple length and time scales. In this paper, we present a methodology based on the principles of linear non-equilibrium thermodynamics, which allows systematic study of various effects such as the changes in the solvent properties due to phase transformation from liquid to vapor and polymer thermodynamics resulting from such solvent transformations. The methodology allows for themore » derivation of evaporative flux and boundary conditions near each surface for simulations of systems close to the equilibrium. We apply it to study thin film microstructural evolution in phase segregating polymer blends dissolved in a common volatile solvent and deposited on a planar substrate. Finally, effects of the evaporation rates, interactions of the polymers with the underlying substrate and concentration dependent mobilities on the kinetics of thin film formation are studied.« less

Modeling solvent evaporation during thin film formation in phase separating polymer mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cummings, John; Lowengrub, John S.; Sumpter, Bobby G.

Preparation of thin films by dissolving polymers in a common solvent followed by evaporation of the solvent has become a routine processing procedure. However, modeling of thin film formation in an evaporating solvent has been challenging due to a need to simulate processes at multiple length and time scales. In this paper, we present a methodology based on the principles of linear non-equilibrium thermodynamics, which allows systematic study of various effects such as the changes in the solvent properties due to phase transformation from liquid to vapor and polymer thermodynamics resulting from such solvent transformations. The methodology allows for themore » derivation of evaporative flux and boundary conditions near each surface for simulations of systems close to the equilibrium. We apply it to study thin film microstructural evolution in phase segregating polymer blends dissolved in a common volatile solvent and deposited on a planar substrate. Finally, effects of the evaporation rates, interactions of the polymers with the underlying substrate and concentration dependent mobilities on the kinetics of thin film formation are studied.« less

Topological phase transition in the quench dynamics of a one-dimensional Fermi gas with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Wang, Pei; Yi, Wei; Xianlong, Gao

2015-01-01

We study the quench dynamics of a one-dimensional ultracold Fermi gas with synthetic spin-orbit coupling. At equilibrium, the ground state of the system can undergo a topological phase transition and become a topological superfluid with Majorana edge states. As the interaction is quenched near the topological phase boundary, we identify an interesting dynamical phase transition of the quenched state in the long-time limit, characterized by an abrupt change of the pairing gap at a critical quenched interaction strength. We further demonstrate the topological nature of this dynamical phase transition from edge-state analysis of the quenched states. Our findings provide interesting clues for the understanding of topological phase transitions in dynamical processes, and can be useful for the dynamical detection of Majorana edge states in corresponding systems.

The role of solid-solid phase transitions in mantle convection

NASA Astrophysics Data System (ADS)

Faccenda, Manuele; Dal Zilio, Luca

2017-01-01

With changing pressure and temperature conditions, downwelling and upwelling crustal and mantle rocks experience several solid-solid phase transitions that affect the mineral physical properties owing to structural changes in the crystal lattice and to the absorption or release of latent heat. Variations in density, together with phase boundary deflections related to the non-null reaction slope, generate important buoyancy forces that add to those induced by thermal perturbations. These buoyancy forces are proportional to the density contrast between reactant and product phases, their volume fraction, the slope and the sharpness of the reaction, and affect the style of mantle convection depending on the system composition. In a homogeneous pyrolitic mantle there is little tendency for layered convection, with slabs that may stagnate in the transition zone because of the positive buoyancy caused by post-spinel and post-ilmenite reactions, and hot plumes that are accelerated by phase transformations in the 600-800 km depth range. By adding chemical and mineralogical heterogeneities as on Earth, phase transitions introduce bulk rock and volatiles filtering effects that generate a compositional gradient throughout the entire mantle, with levels that are enriched or depleted in one or more of these components. Phase transitions often lead to mechanical softening or hardening that can be related to a different intrinsic mechanical behaviour and volatile solubility of the product phases, the heating or cooling associated with latent heat, and the transient grain size reduction in downwelling cold material. Strong variations in viscosity would enhance layered mantle convection, causing slab stagnation and plume ponding. At low temperatures and relatively dry conditions, reactions are delayed due to the sluggish kinetics, so that non-equilibrium phase aggregates can persist metastably beyond the equilibrium phase boundary. Survival of low-density metastable olivine, Ringwoodite, pyroxene and pyrope garnet in the transition zone and uppermost lower mantle produces positive buoyancy forces that decrease the subduction velocity and may lead to slab stagnation in the transition zone. The presence of deep metastable portions is still debated, and should not be associated a-priori with a completely dry slab as field observations suggest that heterogeneously hydrated oceanic plates could contain metastable dry portions surrounded by transformed wet rocks.

Nanoscale Properties of Rocks and Subduction Zone Rheology: Inferences for the Mechanisms of Deep Earthquakes

NASA Astrophysics Data System (ADS)

Riedel, M. R.

2007-12-01

Grain boundaries are the key for the understanding of mineral reaction kinetics. More generally, nanometer scale processes involved in breaking and establishing bonds at reaction sites determine how and at which rate bulk rock properties change in response to external tectonic forcing and possibly feed back into various geodynamic processes. A particular problem is the effects of grain-boundary energy on the kinetics of the olivine-spinel phase transformation in subducting slabs. Slab rheology is affected in many ways by this (metastable) mineral phase change. Sluggish kinetics due to metastable hindrance is likely to cause particular difficulties, because of possible strong non-linear feedback loops between strain-rate and change of creep properties during transformation. In order to get these nanoscale properties included into thermo-mechanical models, reliable kinetic data is required. The measurement of grain-boundary energies is, however, a rather difficult problem. Conventional methods of grain boundary surface tension measurement include (a) equilibrium angles at triple junction (b) rotating ball method (c) thermal groove method, and others (Gottstein & Shvindlerman, 1999). Here I suggest a new method that allows for the derivation of grain-boundary energies for an isochemical phase transformation based on experimental (in-situ) kinetic data in combination with a corresponding dynamic scaling law (Riedel and Karato, 1997). The application of this method to the olivine-spinel phase transformation in subducting slabs provides a solution to the extrapolation problem of measured kinetic data: Any kinetic phase boundary measured at the laboratory time scale can be "scaled" to the correct critical isotherm at subduction zones, under experimentelly "forbidden" conditions (Liou et al., 2000). Consequences for the metastability hypothesis that relates deep seismicity with olivine metastability are derived and discussed. References: Gottstein G, Shvindlerman LS (1999) Grain Boundary Migration in Metals, CRC Press, 385 pp., New York. Riedel MR, Karato S (1997) Grain-Size Evolution in Subducted Oceanic Lithosphere Associated with the Olivine- Spinel Transformation and Its Effects on Rheology. EPSL 148: 27-43. Liou JG, Hacker BR, Zhang RY (2000) Into the forbidden zone. Science 287, 1215-1216.

The solubility of hydrogen in plutonium in the temperature range 475 to 825 degrees centigrade

DOE Office of Scientific and Technical Information (OSTI.GOV)

Allen, T.H.

1991-01-01

The solubility of hydrogen (H) in plutonium metal (Pu) was measured in the temperature range of 475 to 825{degree}C for unalloyed Pu (UA) and in the temperature range of 475 to 625{degree}C for Pu containing two-weight-percent gallium (TWP). For TWP metal, in the temperature range 475 to 600{degree}C, the saturated solution has a maximum hydrogen to plutonium ration (H/Pu) of 0.00998 and the standard enthalpy of formation ({Delta}H{degree}{sub f(s)}) is (-0.128 {plus minus} 0.0123) kcal/mol. The phase boundary of the solid solution in equilibrium with plutonium dihydride (PuH{sub 2}) is temperature independent. In the temperature range 475 to 625{degree}C, UAmore » metal has a maximum solubility at H/Pu = 0.011. The phase boundary between the solid solution region and the metal+PuH{sub 2} two-phase region is temperature dependent. The solubility of hydrogen in UA metal was also measured in the temperature range 650 to 825{degree}C with {Delta}H{degree}{sub f(s)} = (-0.104 {plus minus} 0.0143) kcal/mol and {Delta}S{degree}{sub f(s)} = 0. The phase boundary is temperature dependent and the maximum hydrogen solubility has H/Pu = 0.0674 at 825{degree}C. 52 refs., 28 figs., 9 tabs.« less

Radiation from quantum weakly dynamical horizons in loop quantum gravity.

PubMed

Pranzetti, Daniele

2012-07-06

We provide a statistical mechanical analysis of quantum horizons near equilibrium in the grand canonical ensemble. By matching the description of the nonequilibrium phase in terms of weakly dynamical horizons with a local statistical framework, we implement loop quantum gravity dynamics near the boundary. The resulting radiation process provides a quantum gravity description of the horizon evaporation. For large black holes, the spectrum we derive presents a discrete structure which could be potentially observable.

Analytic, High-beta Solutions of the Helical Grad-Shafranov Equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

D.R. Smith; A.H. Reiman

We present analytic, high-beta ({beta} {approx} O(1)), helical equilibrium solutions for a class of helical axis configurations having large helical aspect ratio, with the helix assumed to be tightly wound. The solutions develop a narrow boundary layer of strongly compressed flux, similar to that previously found in high beta tokamak equilibrium solutions. The boundary layer is associated with a strong localized current which prevents the equilibrium from having zero net current.

Spontaneous evolution of microstructure in materials

NASA Astrophysics Data System (ADS)

Kirkaldy, J. S.

1993-08-01

Microstructures which evolve spontaneously from random solutions in near isolation often exhibit patterns of remarkable symmetry which can only in part be explained by boundary and crystallographic effects. With reference to the detailed experimental record, we seek the source of causality in this natural tendency to constructive autonomy, usually designated as a principle of pattern or wavenumber selection in a free boundary problem. The phase field approach which incorporates detailed boundary structure and global rate equations has enjoyed some currency in removing internal degrees of freedom, and this will be examined critically in reference to the migration of phase-antiphase boundaries produced in an order-disorder transformation. Analogous problems for singular interfaces including solute trapping are explored. The microscopic solvability hypothesis has received much attention, particularly in relation to dendrite morphology and the Saffman-Taylor fingering problem in hydrodynamics. A weak form of this will be illustrated in relation to local equilibrium binary solidification cells which renders the free boundary problem unique. However, the main thrust of this article concerns dynamic configurations at anisotropic singular interfaces and the related patterns of eutectoid(ic)s, nonequilibrium cells, cellular dendrites, and Liesegang figures where there is a recognizable macroscopic phase space of pattern fluctuations and/or solitons. These possess a weakly defective stability point and thereby submit to a statistical principle of maximum path probability and to a variety of corollary dissipation principles in the determination of a unique average patterning behavior. A theoretical development of the principle based on Hamilton's principle for frictional systems is presented in an Appendix. Elements of the principles of scaling, universality, and deterministic chaos are illustrated.

The influence of extratropical cloud phase and amount feedbacks on climate sensitivity

NASA Astrophysics Data System (ADS)

Frey, William R.; Kay, Jennifer E.

2018-04-01

Global coupled climate models have large long-standing cloud and radiation biases, calling into question their ability to simulate climate and climate change. This study assesses the impact of reducing shortwave radiation biases on climate sensitivity within the Community Earth System Model (CESM). The model is modified by increasing supercooled cloud liquid to better match absorbed shortwave radiation observations over the Southern Ocean while tuning to reduce a compensating tropical shortwave bias. With a thermodynamic mixed-layer ocean, equilibrium warming in response to doubled CO2 increases from 4.1 K in the control to 5.6 K in the modified model. This 1.5 K increase in equilibrium climate sensitivity is caused by changes in two extratropical shortwave cloud feedbacks. First, reduced conversion of cloud ice to liquid at high southern latitudes decreases the magnitude of a negative cloud phase feedback. Second, warming is amplified in the mid-latitudes by a larger positive shortwave cloud feedback. The positive cloud feedback, usually associated with the subtropics, arises when sea surface warming increases the moisture gradient between the boundary layer and free troposphere. The increased moisture gradient enhances the effectiveness of mixing to dry the boundary layer, which decreases cloud amount and optical depth. When a full-depth ocean with dynamics and thermodynamics is included, ocean heat uptake preferentially cools the mid-latitude Southern Ocean, partially inhibiting the positive cloud feedback and slowing warming. Overall, the results highlight strong connections between Southern Ocean mixed-phase cloud partitioning, cloud feedbacks, and ocean heat uptake in a climate forced by greenhouse gas changes.

Steam stripping of the unsaturated zone of contaminated sub-soils: The effect of diffusion/dispersion in the start-up phase

NASA Astrophysics Data System (ADS)

Brouwers, H. J. H.; Gilding, B. H.

2006-02-01

The unsteady process of steam stripping of the unsaturated zone of soils contaminated with volatile organic compounds (VOCs) is addressed. A model is presented. It accounts for the effects of water and contaminants remaining in vapour phase, as well as diffusion and dispersion of contaminants in this phase. The model has two components. The first is a one-dimensional description of the propagation of a steam front in the start-up phase. This is based on Darcy's law and conservation laws of mass and energy. The second component describes the transport of volatile contaminants. Taking the view that non-equilibrium between liquid and vapour phases exists, it accounts for evaporation, transport, and condensation at the front. This leads to a moving-boundary problem. The moving-boundary problem is brought into a fixed domain by a suitable transformation of the governing partial differential equations, and solved numerically. For a broad range of the governing dimensionless numbers, such as the Henry, Merkel and Péclet numbers, computational results are discussed. A mathematical asymptotic analysis supports this discussion. The range of parameter values for which the model is valid is investigated. Diffusion and dispersion are shown to be of qualitative importance, but to have little quantitative effect in the start-up phase.

Influence of initial seed distribution on the pattern formation of the phase field crystals

NASA Astrophysics Data System (ADS)

Starodumov, Ilya; Galenko, Peter; Kropotin, Nikolai; Alexandrov, Dmitri V.

2017-11-01

The process of crystal growth can be expressed as a transition of atomic structure to a finally stable state or to a metastable state. In the Phase Field Crystal Model (PFC-model) these states are described by regular distributions of the atomic density. Getting the system into any metastable condition may be caused by the peculiarities of the computational domain, initial and boundary conditions. However, an important factor in the formation of the crystal structure can be the initial disturbance. In the report we show how different types of initial disturbance can change the finally stable state of crystal structure in equilibrium.

Vapor-Liquid Partitioning of Iron and Manganese in Hydrothermal Fluids: An Experimental Investigation with Application to the Integrated Study of Basalt-hosted Hydrothermal Systems

NASA Astrophysics Data System (ADS)

Pester, N. J.; Seyfried, W. E.

2010-12-01

The chemistry of deep-sea hydrothermal vent fluids, expressed at the seafloor, reflects a complex history of physicochemical reactions. After three decades of field and experimental investigations, the processes of fluid-mineral equilibria that transform seawater into that of a typical “black smoker” are generally well described in the literature. Deep crustal fluids, when encountering a given heat source that ultimately drives hydrothermal circulation, routinely intersect the two-phase boundary. This process results in the nearly ubiquitous observations of variable salinity in vent fluids and is often a secondary driver of circulation via the evolution of a more buoyant (i.e. less saline) phase. Phase separation in chemically complex fluids results in the partitioning of dissolved species between the two evolved phases that deviates from simple charge balance calculations and these effects become more prominent with increasing temperature and/or decreasing pressure along the two-phase envelope. This process of partitioning has not been extensively studied and the interplay between the effects of phase separation and fluid-mineral equilibrium are not well understood. Most basalt-hosted hydrothermal systems appear to enter a steady state mode wherein fluids approach the heat source at depth and rise immediately once the two-phase boundary is met. Thus, venting fluids exhibit only modest deviations from seawater bulk salinity and the effects of partitioning are likely minor for all but the most volatile elements. Time series observations at integrated study sites, however, demonstrate dynamic changes in fluid chemistry following eruptions/magmatic events, including order of magnitude increases in gas concentrations and unexpectedly high Fe/Cl ratios. In this case, the time dependence of vapor-liquid partitioning relative to fluid-mineral equilibrium must be considered when attempting to interpret changes in subsurface reaction conditions. The two-phase region of vent fluids (as modeled by the NaCl-H2O system) represents challenging experimental conditions due to the extreme sensitivity to pressure and temperature. Using a novel flow through system that allows pressure and temperature to be controlled within 0.5 bars and 1°C, respectively, we have derived vapor-liquid partition coefficients for several species, including Fe and Mn. Divalent cations partition more drastically into the liquid phase than monovalent species and the demonstrated temperature sensitivity of equilibrium Fe/Mn ratios in basalt alteration experiments make these two elements excellent candidates when attempting to interpret time series changes in the aftermath of eruptions. Our experiments demonstrate that with decreasing vapor salinity, the Fe/Mn ratio can effectively double, relative to the bulk fluid composition, as the vapors approach the extremely low dissolved Cl concentrations observed at both EPR, 9°N and Main Endeavour, JdFR. Our results suggest that phase separation can easily account for the observed deviation from apparent Fe-Mn equilibrium in these fluids and further suggests that it may take more than a year for these hydrothermal systems to return to steady state.

Comparative Measurements of Total Temperature in a Supersonic Turbulent Boundary Layer Using a Conical Equilibrium and Combined Temperature-Pressure Probe

DTIC Science & Technology

1974-07-01

AD/A-002 982 COMPARATIVE MEASUREMENTS CF TOTAL TEMPERATURE IN A SUPERSONIC TURBULENT BOUNDARY LAYER USING A CONICAL EQUILIB- RIUM AND COMBINED...SUPERSONIC TURBULENT BOUNDARY LAYER USING A CONICAL EQUILIORIUM AND COMBINED TEMPERATURE-PRESSURE PROBE H.L.P. Vowt R.E. L" 0H.U. M.i July 1974 NAVAL...1 ~~o iotaPRO eig ature In A Supersonic Turbulent Boundary ____________ Layer Using A Conical Equilibrium and 6. 111111ORWING OR. 0111001117,~t

Topologically protected modes in non-equilibrium stochastic systems.

PubMed

Murugan, Arvind; Vaikuntanathan, Suriyanarayanan

2017-01-10

Non-equilibrium driving of biophysical processes is believed to enable their robust functioning despite the presence of thermal fluctuations and other sources of disorder. Such robust functions include sensory adaptation, enhanced enzymatic specificity and maintenance of coherent oscillations. Elucidating the relation between energy consumption and organization remains an important and open question in non-equilibrium statistical mechanics. Here we report that steady states of systems with non-equilibrium fluxes can support topologically protected boundary modes that resemble similar modes in electronic and mechanical systems. Akin to their electronic and mechanical counterparts, topological-protected boundary steady states in non-equilibrium systems are robust and are largely insensitive to local perturbations. We argue that our work provides a framework for how biophysical systems can use non-equilibrium driving to achieve robust function.

An advanced process-based distributed model for the investigation of rainfall-induced landslides: The effect of process representation and boundary conditions

NASA Astrophysics Data System (ADS)

Anagnostopoulos, Grigorios G.; Fatichi, Simone; Burlando, Paolo

2015-09-01

Extreme rainfall events are the major driver of shallow landslide occurrences in mountainous and steep terrain regions around the world. Subsurface hydrology has a dominant role on the initiation of rainfall-induced shallow landslides, since changes in the soil water content affect significantly the soil shear strength. Rainfall infiltration produces an increase of soil water potential, which is followed by a rapid drop in apparent cohesion. Especially on steep slopes of shallow soils, this loss of shear strength can lead to failure even in unsaturated conditions before positive water pressures are developed. We present HYDROlisthisis, a process-based model, fully distributed in space with fine time resolution, in order to investigate the interactions between surface and subsurface hydrology and shallow landslides initiation. Fundamental elements of the approach are the dependence of shear strength on the three-dimensional (3-D) field of soil water potential, as well as the temporal evolution of soil water potential during the wetting and drying phases. Specifically, 3-D variably saturated flow conditions, including soil hydraulic hysteresis and preferential flow phenomena, are simulated for the subsurface flow, coupled with a surface runoff routine based on the kinematic wave approximation. The geotechnical component of the model is based on a multidimensional limit equilibrium analysis, which takes into account the basic principles of unsaturated soil mechanics. A series of numerical simulations were carried out with various boundary conditions and using different hydrological and geotechnical components. Boundary conditions in terms of distributed soil depth were generated using both empirical and process-based models. The effect of including preferential flow and soil hydraulic hysteresis was tested together with the replacement of the infinite slope assumption with the multidimensional limit equilibrium analysis. The results show that boundary conditions play a crucial role in the model performance and that the introduced hydrological (preferential flow and soil hydraulic hysteresis) and geotechnical components (multidimensional limit equilibrium analysis) significantly improve predictive capabilities in the presented case study.

Phase separation of comb polymer nanocomposite melts.

PubMed

Xu, Qinzhi; Feng, Yancong; Chen, Lan

2016-02-07

In this work, the spinodal phase demixing of branched comb polymer nanocomposite (PNC) melts is systematically investigated using the polymer reference interaction site model (PRISM) theory. To verify the reliability of the present method in characterizing the phase behavior of comb PNCs, the intermolecular correlation functions of the system for nonzero particle volume fractions are compared with our molecular dynamics simulation data. After verifying the model and discussing the structure of the comb PNCs in the dilute nanoparticle limit, the interference among the side chain number, side chain length, nanoparticle-monomer size ratio and attractive interactions between the comb polymer and nanoparticles in spinodal demixing curves is analyzed and discussed in detail. The results predict two kinds of distinct phase separation behaviors. One is called classic fluid phase boundary, which is mediated by the entropic depletion attraction and contact aggregation of nanoparticles at relatively low nanoparticle-monomer attraction strength. The second demixing transition occurs at relatively high attraction strength and involves the formation of an equilibrium physical network phase with local bridging of nanoparticles. The phase boundaries are found to be sensitive to the side chain number, side chain length, nanoparticle-monomer size ratio and attractive interactions. As the side chain length is fixed, the side chain number has a large effect on the phase behavior of comb PNCs; with increasing side chain number, the miscibility window first widens and then shrinks. When the side chain number is lower than a threshold value, the phase boundaries undergo a process from enlarging the miscibility window to narrowing as side chain length increases. Once the side chain number overtakes this threshold value, the phase boundary shifts towards less miscibility. With increasing nanoparticle-monomer size ratio, a crossover of particle size occurs, above which the phase separation is consistent with that of chain PNCs. The miscibility window for this condition gradually narrows while the other parameters of the PNCs system are held constant. These results indicate that the present PRISM theory can give molecular-level details of the underlying mechanisms of the comb PNCs. It is hoped that the results can be used to provide useful guidance for the future design control of novel, thermodynamically stable comb PNCs.

Investigating Vaporization of Silica through Laser Driven Shock Wave Experiments

NASA Astrophysics Data System (ADS)

Kraus, R. G.; Swift, D. C.; Stewart, S. T.; Smith, R.; Bolme, C. A.; Spaulding, D. K.; Hicks, D.; Eggert, J.; Collins, G.

2010-12-01

Giant impacts melt and vaporize a significant amount of the bolide and target body. However, our ability to determine how much melt or vapor a given impact creates depends strongly on our understanding of the liquid-vapor phase boundary of geologic materials. Our current knowledge of the liquid-vapor equilibrium for one of the most important minerals, SiO2, is rather limited due to the difficulty of performing experiments in this area of phase space. In this study, we investigate the liquid-vapor coexistence region by shocking quartz into a supercritical fluid state and allowing it to adiabatically expand to a state on the liquid-vapor phase boundary. Although shock compression and release has been used to study the liquid-vapor equilibrium of metals [1], few attempts have been made at studying geologic materials by this method [2]. Shock waves were produced by direct ablation of the quartz sample using the Jupiter Laser Facility of Lawrence Livermore National Laboratory. Steady shock pressures of 120-360 GPa were produced in the quartz samples: high enough to force the quartz into a supercritical fluid state. As the shock wave propagates through the sample, we measure the shock velocity using a line imaging velocity interferometer system for any reflector (VISAR) and shock temperature using a streaked optical pyrometer (SOP). When the shock wave reaches the free surface of the sample, the material adiabatically expands. Upon breakout of the shock at the free surface, the SOP records a distinct drop in radiance due to the lower temperature of the expanded material. For a subset of experiments, a LiF window is positioned downrange of the expanding silica. When the expanding silica impacts the LiF window, the velocity at the interface between the expanding silica and LiF window is measured using the VISAR. From the shock velocity measurements, we accurately determine the shocked state in the quartz. The post-shock radiance measurements are used to constrain the temperature on the liquid-vapor phase boundary (e.g., [3]) at much higher pressures than previously possible using a 2 stage gas gun [4, 5]. The density on the liquid-vapor phase boundary is constrained by comparing the velocity at the silica-LiF interface to numerical simulations that use equations of state with systematically varied liquid-vapor phase boundaries. We present the results within the context of understanding vaporization during giant impact events. [1] Brannon, R.M. and L.C. Chhabildas (1995) Int. J. Impact Engng. 17, 109-120. [2] Kurosawa, K. and S. Sugita (2010) J. Geophys. Res. in press. [3] Stewart, S.T., A. Seifter, and A.W. Obst (2008) Geophys. Res. Lett., 35, (23). [4] Lyzenga, G.A., T.J. Ahrens, and A.C. Mitchell (1983) J. Geophys. Res. , 88, (NB3), 2431-2444. [5] Boslough, M.B. (1988) J. Geophys. Res., 93, (B6), 6477-6484.

Effects of Uncertainties in Electric Field Boundary Conditions for Ring Current Simulations

NASA Astrophysics Data System (ADS)

Chen, Margaret W.; O'Brien, T. Paul; Lemon, Colby L.; Guild, Timothy B.

2018-01-01

Physics-based simulation results can vary widely depending on the applied boundary conditions. As a first step toward assessing the effect of boundary conditions on ring current simulations, we analyze the uncertainty of cross-polar cap potentials (CPCP) on electric field boundary conditions applied to the Rice Convection Model-Equilibrium (RCM-E). The empirical Weimer model of CPCP is chosen as the reference model and Defense Meteorological Satellite Program CPCP measurements as the reference data. Using temporal correlations from a statistical analysis of the "errors" between the reference model and data, we construct a Monte Carlo CPCP discrete time series model that can be generalized to other model boundary conditions. RCM-E simulations using electric field boundary conditions from the reference model and from 20 randomly generated Monte Carlo discrete time series of CPCP are performed for two large storms. During the 10 August 2000 storm main phase, the proton density at 10 RE at midnight was observed to be low (< 1.4 cm-3) and the observed disturbance Dst index is bounded by the simulated Dst values. In contrast, the simulated Dst values during the recovery phases of the 10 August 2000 and 31 August 2005 storms tend to underestimate systematically the observed late Dst recovery. This suggests a need to improve the accuracy of particle loss calculations in the RCM-E model. Application of this technique can aid modelers to make efficient choices on either investing more effort on improving specification of boundary conditions or on improving descriptions of physical processes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rasouli, C.; Abbasi Davani, F., E-mail: fabbasidavani@gmail.com

A series of experiments and numerical calculations have been done on the Damavand tokamak for accurate determination of equilibrium parameters, such as the plasma boundary position and shape. For this work, the pickup coils of the Damavand tokamak were recalibrated and after that a plasma boundary shape identification code was developed for analyzing the experimental data, such as magnetic probes and coils currents data. The plasma boundary position, shape and other parameters are determined by the plasma shape identification code. A free-boundary equilibrium code was also generated for comparison with the plasma boundary shape identification results and determination of requiredmore » fields to obtain elongated plasma in the Damavand tokamak.« less

Finite-Difference Solution for Laminar or Turbulent Boundary Layer Flow over Axisymmetric Bodies with Ideal Gas, CF4, or Equilibrium Air Chemistry

NASA Technical Reports Server (NTRS)

Hamilton, H. Harris, II; Millman, Daniel R.; Greendyke, Robert B.

1992-01-01

A computer code was developed that uses an implicit finite-difference technique to solve nonsimilar, axisymmetric boundary layer equations for both laminar and turbulent flow. The code can treat ideal gases, air in chemical equilibrium, and carbon tetrafluoride (CF4), which is a useful gas for hypersonic blunt-body simulations. This is the only known boundary layer code that can treat CF4. Comparisons with experimental data have demonstrated that accurate solutions are obtained. The method should prove useful as an analysis tool for comparing calculations with wind tunnel experiments and for making calculations about flight vehicles where equilibrium air chemistry assumptions are valid.

Finite-difference solution for laminar or turbulent boundary layer flow over axisymmetric bodies with ideal gas, CF4, or equilibrium air chemistry

NASA Astrophysics Data System (ADS)

Hamilton, H. Harris, II; Millman, Daniel R.; Greendyke, Robert B.

1992-12-01

A computer code was developed that uses an implicit finite-difference technique to solve nonsimilar, axisymmetric boundary layer equations for both laminar and turbulent flow. The code can treat ideal gases, air in chemical equilibrium, and carbon tetrafluoride (CF4), which is a useful gas for hypersonic blunt-body simulations. This is the only known boundary layer code that can treat CF4. Comparisons with experimental data have demonstrated that accurate solutions are obtained. The method should prove useful as an analysis tool for comparing calculations with wind tunnel experiments and for making calculations about flight vehicles where equilibrium air chemistry assumptions are valid.

Lipid domain boundaries as prebiotic catalysts of peptide bond formation.

PubMed

Raine, D J; Norris, V

2007-05-07

To address central problems in the origin of life such as the formation of linear polymers composed of only a small number of types of molecules, we have modeled the distribution of peptides in lipid monolayers. We show that short peptides and amino acids accumulate at the boundary between lipid domains, and that the concentration towards the boundary is higher the longer the peptide. We invoke a constraint on diffusion to one dimension as well as on orientation to suggest that polymerization of peptides is more likely to occur at the domain boundary than within domains or in the bulk phase. In a simple model, in which polymerization is taken to occur only at the boundary, we show that the equilibrium distribution of polymer lengths is shifted towards longer peptides. Since the reaction is occurring in a partially non-aqueous environment, hydrolysis is reduced and condensation increased to yield a significant polymerization. We show also that the free energy change from the redistribution of peptides within domains is sufficient to drive the formation of the peptide bond.

A molecular dynamics study of the effect of thermal boundary conductance on thermal transport of ideal crystal of n-alkanes with different number of carbon atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rastgarkafshgarkolaei, Rouzbeh; Zeng, Yi; Khodadadi, J. M., E-mail: khodajm@auburn.edu

2016-05-28

Phase change materials such as n-alkanes that exhibit desirable characteristics such as high latent heat, chemical stability, and negligible supercooling are widely used in thermal energy storage applications. However, n-alkanes have the drawback of low thermal conductivity values. The low thermal conductivity of n-alkanes is linked to formation of randomly oriented nano-domains of molecules in their solid structure that is responsible for excessive phonon scattering at the grain boundaries. Thus, understanding the thermal boundary conductance at the grain boundaries can be crucial for improving the effectiveness of thermal storage systems. The concept of the ideal crystal is proposed in thismore » paper, which describes a simplified model such that all the nano-domains of long-chain n-alkanes are artificially aligned perfectly in one direction. In order to study thermal transport of the ideal crystal of long-chain n-alkanes, four (4) systems (C{sub 20}H{sub 42}, C{sub 24}H{sub 50}, C{sub 26}H{sub 54}, and C{sub 30}H{sub 62}) are investigated by the molecular dynamics simulations. Thermal boundary conductance between the layers of ideal crystals is determined using both non-equilibrium molecular dynamics (NEMD) and equilibrium molecular dynamics (EMD) simulations. Both NEMD and EMD simulations exhibit no significant change in thermal conductance with the molecular length. However, the values obtained from the EMD simulations are less than the values from NEMD simulations with the ratio being nearly three (3) in most cases. This difference is due to the nature of EMD simulations where all the phonons are assumed to be in equilibrium at the interface. Thermal conductivity of the n-alkanes in three structures including liquid, solid, and ideal crystal is investigated utilizing NEMD simulations. Our results exhibit a very slight rise in thermal conductivity values as the number of carbon atoms of the chain increases. The key understanding is that thermal transport can be significantly altered by how the molecules and the nano-domains are oriented in the structure rather than by the length of the n-alkane molecules.« less

High enthalpy hypersonic boundary layer flow

NASA Technical Reports Server (NTRS)

Yanow, G.

1972-01-01

A theoretical and experimental study of an ionizing laminar boundary layer formed by a very high enthalpy flow (in excess of 12 eV per atom or 7000 cal/gm) with allowance for the presence of helium driver gas is described. The theoretical investigation has shown that the use of variable transport properties and their respective derivatives is very important in the solution of equilibrium boundary layer equations of high enthalpy flow. The effect of low level helium contamination on the surface heat transfer rate is minimal. The variation of ionization is much smaller in a chemically frozen boundary layer solution than in an equilibrium boundary layer calculation and consequently, the variation of the transport properties in the case of the former was not essential in the integration. The experiments have been conducted in a free piston shock tunnel, and a detailed study of its nozzle operation, including the effects of low levels of helium driver gas contamination has been made. Neither the extreme solutions of an equilibrium nor of a frozen boundary layer will adequately predict surface heat transfer rate in very high enthalpy flows.

Stereo particle image velocimetry of nonequilibrium turbulence relaxation in a supersonic boundary layer

NASA Astrophysics Data System (ADS)

Lapsa, Andrew P.; Dahm, Werner J. A.

2011-01-01

Measurements using stereo particle image velocimetry are presented for a developing turbulent boundary layer in a wind tunnel with a Mach 2.75 free stream. As the boundary layer exits from the tunnel nozzle and moves through the wave-free test section, small initial departures from equilibrium turbulence relax, and the boundary layer develops toward the equilibrium zero-pressure-gradient form. This relaxation process is quantified by comparison of first and second order mean, fluctuation, and gradient statistics to classical inner and outer layer scalings. Simultaneous measurement of all three instantaneous velocity components enables direct assessment of the complete turbulence anisotropy tensor. Profiles of the turbulence Mach number show that, despite the M = 2.75 free stream, the incompressibility relation among spatial gradients in the velocity fluctuations applies. This result is used in constructing various estimates of the measured-dissipation rate, comparisons among which show only remarkably small differences over most of the boundary layer. The resulting measured-dissipation profiles, together with measured profiles of the turbulence kinetic energy and mean-flow gradients, enable an assessment of how the turbulence anisotropy relaxes toward its equilibrium zero-pressure-gradient state. The results suggest that the relaxation of the initially disturbed turbulence anisotropy profile toward its equilibrium zero-pressure-gradient form begins near the upper edge of the boundary layer and propagates downward through the defect layer.

Section 2: Phase transformation studies in mechanically alloyed Fe-Nz and Fe-Zn-Si intermetallics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jordan, A.; Uwakweh, O.N.C.; Maziasz, P.J.

1997-04-01

The initial stage of this study, which was completed in FY 1995, entailed an extensive analysis characterizing the structural evolution of the Fe-Zn intermetallic system. The primary interest in these Fe-Zn phases stems from the fact that they form an excellent coating for the corrosion protection of steel (i.e., automobile body panels). The Fe-Zn coating generally forms up to four intermetallic phases depending on the particular industrial application used, (i.e., galvanization, galvannealing, etc.). Since the different coating applications are non-equilibrium in nature, it becomes necessary to employ a non-equilibrium method for producing homogeneous alloys in the solid-state to reflect themore » structural changes occurring in a true coating. This was accomplished through the use of a high energy/non-equilibrium technique known as ball-milling which allowed the authors to monitor the evolution process of the alloys as they transformed from a metastable to stable equilibrium state. In FY 1996, this study was expanded to evaluate the presence of Si in the Fe-Zn system and its influence in the overall coating. The addition of silicon in steel gives rise to an increased coating. However, the mechanisms leading to the coating anomaly are still not fully understood. For this reason, mechanical alloying through ball-milling of pure elemental powders was used to study the structural changes occurring in the sandelin region (i.e., 0.12 wt % Si). Through the identification of invariant reactions (i.e., eutectic, etc.) the authors were able to explore the sandelin phenomenon and also determine the various fields or boundaries associated with the Fe-Zn-Si ternary system.« less

The Role of Grain Boundary Energy on Grain Boundary Complexion Transitions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bojarski, Stephanie A.; Rohrer, Gregory S.

Grain boundary complexions are distinct equilibrium structures and compositions of a grain boundary and complexion transformations are transition from a metastable to an equilibrium complexion at a specific thermodynamic and geometric conditions. Previous work indicates that, in the case of doped alumina, a complexion transition that increased the mobility of transformed boundaries and resulted in abnormal grain growth also caused a decrease in the mean relative grain boundary energy as well as an increase in the anisotropy of the grain boundary character distribution (GBCD). The current work will investigate the hypothesis that the rates of complexion transitions that result inmore » abnormal grain growth (AGG) depend on grain boundary character and energy. Furthermore, the current work expands upon this understanding and tests the hypothesis that it is possible to control when and where a complexion transition occurs by controlling the local grain boundary energy distribution.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kenik, E.A.

X-ray microanalysis in an analytical electron microscope is a proven technique for the measurement of solute segregation in alloys. Solute segregation under equilibrium or nonequilibrium conditions can strongly influence material performance. X-ray microanalysis in an analytical electron microscope provides an alternative technique to measure grain boundary segregation, as well as segregation to other defects not accessible to Auger analysis. The utility of the technique is demonstrated by measurements of equilibrium segregation to boundaries in an antimony containing stainless steel, including the variation of segregation with boundary character and by measurements of nonequilibrium segregation to boundaries and dislocations in an ion-irradiatedmore » stainless steel.« less

Equilibrium limit of thermal conduction and boundary scattering in nanostructures.

PubMed

Haskins, Justin B; Kınacı, Alper; Sevik, Cem; Çağın, Tahir

2014-06-28

Determining the lattice thermal conductivity (κ) of nanostructures is especially challenging in that, aside from the phonon-phonon scattering present in large systems, the scattering of phonons from the system boundary greatly influences heat transport, particularly when system length (L) is less than the average phonon mean free path (MFP). One possible route to modeling κ in these systems is through molecular dynamics (MD) simulations, inherently including both phonon-phonon and phonon-boundary scattering effects in the classical limit. Here, we compare current MD methods for computing κ in nanostructures with both L ⩽ MFP and L ≫ MFP, referred to as mean free path constrained (cMFP) and unconstrained (uMFP), respectively. Using a (10,0) CNT (carbon nanotube) as a benchmark case, we find that while the uMFP limit of κ is well-defined through the use of equilibrium MD and the time-correlation formalism, the standard equilibrium procedure for κ is not appropriate for the treatment of the cMFP limit because of the large influence of boundary scattering. To address this issue, we define an appropriate equilibrium procedure for cMFP systems that, through comparison to high-fidelity non-equilibrium methods, is shown to be the low thermal gradient limit to non-equilibrium results. Further, as a means of predicting κ in systems having L ≫ MFP from cMFP results, we employ an extrapolation procedure based on the phenomenological, boundary scattering inclusive expression of Callaway [Phys. Rev. 113, 1046 (1959)]. Using κ from systems with L ⩽ 3 μm in the extrapolation, we find that the equilibrium uMFP κ of a (10,0) CNT can be predicted within 5%. The equilibrium procedure is then applied to a variety of carbon-based nanostructures, such as graphene flakes (GF), graphene nanoribbons (GNRs), CNTs, and icosahedral fullerenes, to determine the influence of size and environment (suspended versus supported) on κ. Concerning the GF and GNR systems, we find that the supported samples yield consistently lower values of κ and that the phonon-boundary scattering remains dominant at large lengths, with L = 0.4 μm structures exhibiting a third of the periodic result. We finally characterize the effect of shape in CNTs and fullerenes on κ, showing the angular components of conductivity in CNTs and icosahedral fullerenes are similar for a given circumference.

Extension of the SIESTA MHD equilibrium code to free-plasma-boundary problems

DOE PAGES

Peraza-Rodriguez, Hugo; Reynolds-Barredo, J. M.; Sanchez, Raul; ...

2017-08-28

Here, SIESTA is a recently developed MHD equilibrium code designed to perform fast and accurate calculations of ideal MHD equilibria for three-dimensional magnetic configurations. Since SIESTA does not assume closed magnetic surfaces, the solution can exhibit magnetic islands and stochastic regions. In its original implementation SIESTA addressed only fixed-boundary problems. That is, the shape of the plasma edge, assumed to be a magnetic surface, was kept fixed as the solution iteratively converges to equilibrium. This condition somewhat restricts the possible applications of SIESTA. In this paper we discuss an extension that will enable SIESTA to address free-plasma-boundary problems, opening upmore » the possibility of investigating problems in which the plasma boundary is perturbed either externally or internally. As an illustration, SIESTA is applied to a configuration of the W7-X stellarator.« less

Extension of the SIESTA MHD equilibrium code to free-plasma-boundary problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peraza-Rodriguez, Hugo; Reynolds-Barredo, J. M.; Sanchez, Raul

Here, SIESTA is a recently developed MHD equilibrium code designed to perform fast and accurate calculations of ideal MHD equilibria for three-dimensional magnetic configurations. Since SIESTA does not assume closed magnetic surfaces, the solution can exhibit magnetic islands and stochastic regions. In its original implementation SIESTA addressed only fixed-boundary problems. That is, the shape of the plasma edge, assumed to be a magnetic surface, was kept fixed as the solution iteratively converges to equilibrium. This condition somewhat restricts the possible applications of SIESTA. In this paper we discuss an extension that will enable SIESTA to address free-plasma-boundary problems, opening upmore » the possibility of investigating problems in which the plasma boundary is perturbed either externally or internally. As an illustration, SIESTA is applied to a configuration of the W7-X stellarator.« less

Temperature anomalies of shock and isentropic waves of quark-hadron phase transition

NASA Astrophysics Data System (ADS)

Konyukhov, A. V.; Iosilevskiy, I. L.; Levashov, P. R.; Likhachev, A. P.

2018-01-01

In this work, we consider a phenomenological equation of state, which combinesstatistical description for hadron gas and a bag-model-based approach for the quark-gluon plasma. The equation of state is based on the excluded volume method in its thermodynamically consistent variant from Satarov et al [2009 Phys. At. Nucl. 72 1390]. The characteristic shape of the Taub adiabats and isentropes in the phase diagram is affected by the anomalous pressure-temperature dependence along the curve of phase equilibrium. The adiabats have kink points at the boundary of the two-phase region, inside which the temperature decreases with compression. Thermodynamic properties of matter observed in the quark-hadron phase transition region lead to hydrodynamic anomalies (in particular, to the appearance of composite compression and rarefaction waves). On the basis of relativistic hydrodynamics equations we investigate and discuss the structure and anomalous temperature behavior in these waves.

Radical chiral Floquet phases in a periodically driven Kitaev model and beyond

NASA Astrophysics Data System (ADS)

Po, Hoi Chun; Fidkowski, Lukasz; Vishwanath, Ashvin; Potter, Andrew C.

2017-12-01

We theoretically discover a family of nonequilibrium fractional topological phases in which time-periodic driving of a 2D system produces excitations with fractional statistics, and produces chiral quantum channels that propagate a quantized fractional number of qubits along the sample edge during each driving period. These phases share some common features with fractional quantum Hall states, but are sharply distinct dynamical phenomena. Unlike the integer-valued invariant characterizing the equilibrium quantum Hall conductance, these phases are characterized by a dynamical topological invariant that is a square root of a rational number, inspiring the label: radical chiral Floquet phases. We construct solvable models of driven and interacting spin systems with these properties, and identify an unusual bulk-boundary correspondence between the chiral edge dynamics and bulk "anyon time-crystal" order characterized by dynamical transmutation of electric-charge into magnetic-flux excitations in the bulk.

A molecular dynamics study on thin film liquid boiling characteristics under rapid linear boundary heating: Effect of liquid film thickness

NASA Astrophysics Data System (ADS)

Rabbi, Kazi Fazle; Tamim, Saiful Islam; Faisal, A. H. M.; Mukut, K. M.; Hasan, Mohammad Nasim

2017-06-01

This study is a molecular dynamics investigation of phase change phenomena i.e. boiling of thin liquid films subjected to rapid linear heating at the boundary. The purpose of this study is to understand the phase change heat transfer phenomena at nano scale level. In the simulation, a thin film of liquid argon over a platinum surface has been considered. The simulation domain herein is a three-phase system consisting of liquid and vapor argon atoms placed over a platinum wall. Initially the whole system is brought to an equilibrium state at 90 K and then the temperature of the bottom wall is increased to a higher temperature (250K) within a finite time interval. Four different liquid argon film thicknesses have been considered (3 nm, 4 nm, 5 nm and 6 nm) in this study. The boundary heating rate (40×109 K/s) is kept constant in all these cases. Variation in system temperature, pressure, net evaporation number, spatial number density of the argon region with time for different film thickness have been demonstrated and analyzed. The present study indicates that the pattern of phase transition may be significantly different (i.e. evaporation or explosive boiling) depending on the liquid film thickness. Among the four cases considered in the present study, explosive boiling has been observed only for the liquid films of 5nm and 6nm thickness, while for the other cases, evaporation take place.

Phase Equilibria of the Ternary Sn-Pb-Co System at 250°C and Interfacial Reactions of Co with Sn-Pb Alloys

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.

An Optimization Technique for the Development of Two-Dimensional Steady Turbulent Boundary Layer Models.

DTIC Science & Technology

1982-03-01

observed coherent structure of the wall layer flow and will now be briefly described. Over the past decade, it has been well documented (see, for example...D2, and x are all arbitrary constants. Equilibrium flows have been examined experimentally for a number of years and an equilibrium boundary layer...CP93, Paper No. 27, 6. Clauser, F.H. (1954). "Turbulent Boundary Layers in Adverse Pressure Gradients", J. Aeronaut. Sci., 21, pp. 91-108. 7. Clauser

On the stability analysis of a pair of van der Pol oscillators with delayed self-connection, position and velocity couplings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Kun; Department of Mathematics, City University of Hong Kong, 83 Tat Chee Avenue, Kowloon; Chung, Kwok-wai, E-mail: makchung@cityu.edu.hk

2013-11-15

In this paper, we perform a stability analysis of a pair of van der Pol oscillators with delayed self-connection, position and velocity couplings. Bifurcation diagram of the damping, position and velocity coupling strengths is constructed, which gives insight into how stability boundary curves come into existence and how these curves evolve from small closed loops into open-ended curves. The van der Pol oscillator has been considered by many researchers as the nodes for various networks. It is inherently unstable at the zero equilibrium. Stability control of a network is always an important problem. Currently, the stabilization of the zero equilibriummore » of a pair of van der Pol oscillators can be achieved only for small damping strength by using delayed velocity coupling. An interesting question arises naturally: can the zero equilibrium be stabilized for an arbitrarily large value of the damping strength? We prove that it can be. In addition, a simple condition is given on how to choose the feedback parameters to achieve such goal. We further investigate how the in-phase mode or the out-of-phase mode of a periodic solution is related to the stability boundary curve that it emerges from a Hopf bifurcation. Analytical expression of a periodic solution is derived using an integration method. Some illustrative examples show that the theoretical prediction and numerical simulation are in good agreement.« less

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

NASA Astrophysics Data System (ADS)

Pedesseau, Laurent; Jouanna, Paul

2004-12-01

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

High-pressure phase relations and thermodynamic properties of CaAl 4Si 2O 11 CAS phase

NASA Astrophysics Data System (ADS)

Akaogi, M.; Haraguchi, M.; Yaguchi, M.; Kojitani, H.

2009-03-01

Phase relations in CaAl4Si2O11 were examined at 12-23 GPa and 1000-1800 °C by multianvil experiments. A three-phase mixture of grossular, kyanite and corundum is stable below about 13 GPa at 1000-1800 °C. At higher pressure and at temperature below about 1200 °C, a mixture of grossular, stishovite and corundum is stable, indicating the decomposition of kyanite. Above about 1200 °C, CaAl4Si2O11 CAS phase is stable at pressure higher than about 13 GPa. The triple point is placed at 14.7 GPa and 1280 °C. The equilibrium boundary of formation of CAS phase from the mixture of grossular, kyanite and corundum has a small negative slope, and that from the mixture of grossular, stishovite and corundum has a strongly negative slope, while the decomposition boundary of kyanite has a small positive slope. Enthalpies of the transitions were measured by high-temperature drop-solution calorimetry. The enthalpy of formation of CaAl4Si2O11 CAS phase from the mixture of grossular, kyanite and corundum was 139.5 ± 15.6 kJ/mol, and that from the mixture of grossular, stishovite and corundum was 94.2 ± 15.4 kJ/mol. The transition boundaries calculated using the measured enthalpy data were consistent with those determined by the high-pressure experiments. The boundaries in this study are placed about 3 GPa higher in pressure and about 200 °C lower in temperature than those by Zhai and Ito [Zhai, S., Ito, E., 2008. Phase relations of CaAl4Si2O11 at high-pressure and high-temperature with implications for subducted continental crust into the deep mantle. Phys. Earth Planet. Inter. 167, 161-167]. Combining the thermodynamic data measured in this study with those in the literature, dissociation boundary of CAS phase into a mixture of Ca-perovskite, corundum and stishovite and that of grossular into Ca-perovskite plus corundum were calculated to further constrain the stability field of CAS phase. The result suggests that the stability of CAS phase would be limited at the bottom of transition zone and top of the lower mantle, when sediments are subducted into the deep mantle. It is also suggested that CAS phase may be stable at the depth of the upper part of the lower mantle, when partial melting of basalt occurs at the depth.

CRYSTAL CHEMISTRY OF THREE-COMPONENT WHITE DWARFS AND NEUTRON STAR CRUSTS: PHASE STABILITY, PHASE STRATIFICATION, AND PHYSICAL PROPERTIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Engstrom, T. A.; Yoder, N. C.; Crespi, V. H., E-mail: tae146@psu.edu, E-mail: ncy5007@psu.edu, E-mail: vhc2@psu.edu

A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate structures are “bred” by a genetic algorithm and optimized at constant pressure under the assumption of linear response (Thomas–Fermi) charge screening. Subsequent phase equilibria calculations reveal eight distinct crystal structures in the T = 0 bulk phase diagrams, five of which are complicated multinary structures not previously predicted in the context of compact object astrophysics. Frequent instances of geometrically similar but compositionally distinct phases give insight into structural preferencesmore » of systems with pairwise Yukawa interactions, including and extending to the regime of low-density colloidal suspensions made in a laboratory. As an application of these main results, we self-consistently couple the phase stability problem to the equations for a self-gravitating, hydrostatically stable white dwarf, with fixed overall composition. To our knowledge, this is the first attempt to incorporate complex multinary phases into the equilibrium phase-layering diagram and mass–radius-composition dependence, both of which are reported for He–C–O and C–O–Ne white dwarfs. Finite thickness interfacial phases (“interphases”) show up at the boundaries between single-component body-centered cubic (bcc) crystalline regions, some of which have lower lattice symmetry than cubic. A second application—quasi-static settling of heavy nuclei in white dwarfs—builds on our equilibrium phase-layering method. Tests of this nonequilibrium method reveal extra phases that play the role of transient host phases for the settling species.« less

Crystal Chemistry of Three-component White Dwarfs and Neutron Star Crusts: Phase Stability, Phase Stratification, and Physical Properties

NASA Astrophysics Data System (ADS)

Engstrom, T. A.; Yoder, N. C.; Crespi, V. H.

2016-02-01

A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate structures are “bred” by a genetic algorithm and optimized at constant pressure under the assumption of linear response (Thomas-Fermi) charge screening. Subsequent phase equilibria calculations reveal eight distinct crystal structures in the T = 0 bulk phase diagrams, five of which are complicated multinary structures not previously predicted in the context of compact object astrophysics. Frequent instances of geometrically similar but compositionally distinct phases give insight into structural preferences of systems with pairwise Yukawa interactions, including and extending to the regime of low-density colloidal suspensions made in a laboratory. As an application of these main results, we self-consistently couple the phase stability problem to the equations for a self-gravitating, hydrostatically stable white dwarf, with fixed overall composition. To our knowledge, this is the first attempt to incorporate complex multinary phases into the equilibrium phase-layering diagram and mass-radius-composition dependence, both of which are reported for He-C-O and C-O-Ne white dwarfs. Finite thickness interfacial phases (“interphases”) show up at the boundaries between single-component body-centered cubic (bcc) crystalline regions, some of which have lower lattice symmetry than cubic. A second application—quasi-static settling of heavy nuclei in white dwarfs—builds on our equilibrium phase-layering method. Tests of this nonequilibrium method reveal extra phases that play the role of transient host phases for the settling species.

Non-equilibrium induction of tin in germanium: towards direct bandgap Ge1−xSnx nanowires

PubMed Central

Biswas, Subhajit; Doherty, Jessica; Saladukha, Dzianis; Ramasse, Quentin; Majumdar, Dipanwita; Upmanyu, Moneesh; Singha, Achintya; Ochalski, Tomasz; Morris, Michael A.; Holmes, Justin D.

2016-01-01

The development of non-equilibrium group IV nanoscale alloys is critical to achieving new functionalities, such as the formation of a direct bandgap in a conventional indirect bandgap elemental semiconductor. Here, we describe the fabrication of uniform diameter, direct bandgap Ge1−xSnx alloy nanowires, with a Sn incorporation up to 9.2 at.%, far in excess of the equilibrium solubility of Sn in bulk Ge, through a conventional catalytic bottom-up growth paradigm using noble metal and metal alloy catalysts. Metal alloy catalysts permitted a greater inclusion of Sn in Ge nanowires compared with conventional Au catalysts, when used during vapour–liquid–solid growth. The addition of an annealing step close to the Ge-Sn eutectic temperature (230 °C) during cool-down, further facilitated the excessive dissolution of Sn in the nanowires. Sn was distributed throughout the Ge nanowire lattice with no metallic Sn segregation or precipitation at the surface or within the bulk of the nanowires. The non-equilibrium incorporation of Sn into the Ge nanowires can be understood in terms of a kinetic trapping model for impurity incorporation at the triple-phase boundary during growth. PMID:27095012

Non-equilibrium induction of tin in germanium: towards direct bandgap Ge1-xSnx nanowires

NASA Astrophysics Data System (ADS)

Biswas, Subhajit; Doherty, Jessica; Saladukha, Dzianis; Ramasse, Quentin; Majumdar, Dipanwita; Upmanyu, Moneesh; Singha, Achintya; Ochalski, Tomasz; Morris, Michael A.; Holmes, Justin D.

2016-04-01

The development of non-equilibrium group IV nanoscale alloys is critical to achieving new functionalities, such as the formation of a direct bandgap in a conventional indirect bandgap elemental semiconductor. Here, we describe the fabrication of uniform diameter, direct bandgap Ge1-xSnx alloy nanowires, with a Sn incorporation up to 9.2 at.%, far in excess of the equilibrium solubility of Sn in bulk Ge, through a conventional catalytic bottom-up growth paradigm using noble metal and metal alloy catalysts. Metal alloy catalysts permitted a greater inclusion of Sn in Ge nanowires compared with conventional Au catalysts, when used during vapour-liquid-solid growth. The addition of an annealing step close to the Ge-Sn eutectic temperature (230 °C) during cool-down, further facilitated the excessive dissolution of Sn in the nanowires. Sn was distributed throughout the Ge nanowire lattice with no metallic Sn segregation or precipitation at the surface or within the bulk of the nanowires. The non-equilibrium incorporation of Sn into the Ge nanowires can be understood in terms of a kinetic trapping model for impurity incorporation at the triple-phase boundary during growth.

Competitive Exclusion and Coexistence of Pathogens in a Homosexually-Transmitted Disease Model

PubMed Central

Chai, Caichun; Jiang, Jifa

2011-01-01

A sexually-transmitted disease model for two strains of pathogen in a one-sex, heterogeneously-mixing population has been studied completely by Jiang and Chai in (J Math Biol 56:373–390, 2008). In this paper, we give a analysis for a SIS STD with two competing strains, where populations are divided into three differential groups based on their susceptibility to two distinct pathogenic strains. We investigate the existence and stability of the boundary equilibria that characterizes competitive exclusion of the two competing strains; we also investigate the existence and stability of the positive coexistence equilibrium, which characterizes the possibility of coexistence of the two strains. We obtain sufficient and necessary conditions for the existence and global stability about these equilibria under some assumptions. We verify that there is a strong connection between the stability of the boundary equilibria and the existence of the coexistence equilibrium, that is, there exists a unique coexistence equilibrium if and only if the boundary equilibria both exist and have the same stability, the coexistence equilibrium is globally stable or unstable if and only if the two boundary equilibria are both unstable or both stable. PMID:21347222

Study of the Effect of Wind Speed on Evaporation from Soil Through Integrated Modeling of Atmospheric Boundary Layer and Shallow Subsurface

NASA Astrophysics Data System (ADS)

Smits, K. M.; Davarzani, H.; Illangasekare, T. H.

2012-12-01

The study of the interaction between the land and atmosphere is paramount to our understanding of many emerging problems to include climate change and the movement of green house gases such as possible leaking of sequestered CO2. Soil moisture distribution in the shallow subsurface becomes a critical factor in these problems. The heat and mass flux in the form of soil evaporation across the land surface couples the atmospheric boundary layer to the shallow subsurface. The coupling between land and the atmosphere leads to highly dynamic interactions between the porous media properties, transport processes and boundary conditions, resulting in dynamic evaporative behavior. However, the coupling at the land-atmospheric interface is rarely considered in most current models and their validation for practical applications. This is due to the complexity of the problem in field scenarios and the scarcity of field or laboratory data capable of testing and refining coupled energy and mass transfer theories. In most efforts to compute evaporation from soil, only indirect coupling is provided to characterize the interaction between non-isothermal multiphase flows under realistic atmospheric conditions even though heat and mass flux are controlled by the coupled dynamics of the land and the atmospheric boundary layer. In earlier drying modeling concepts, imposing evaporation flux (kinetic of relative humidity) and temperature as surface boundary condition is often needed. With the goal of improving our understanding of the land/atmospheric coupling, we developed a model based on the coupling of Navier-Stokes free flow and Darcy flow in porous medium. The model consists of the coupled equations of mass conservation for the liquid phase (water) and gas phase (water vapor and air) in porous medium with gas phase (water vapor and air) in free flow domain under non-isothermal, non-equilibrium conditions. The boundary conditions at the porous medium-free flow medium interface include dynamical, thermal and solutal equilibriums, and using the Beavers-Joseph slip boundary condition. What is unique about this model is that the evaporation rate and soil surface temperature conditions come directly from the model output. In order to experimentally validate the numerical results, we developed and used a unique two dimensional wind tunnel placed above a soil tank equipped with a network of different sensors. A series of experiments under varying boundary conditions were performed. Precision data under well-controlled transient heat and wind boundary conditions was generated. Results from numerical simulations were compared with experimental data. Results demonstrate that the coupling concept can predict the different stages of the drying process in porous media with good accuracy. Increasing the wind speed increases the first stage evaporation rate and decreases the transition time at low velocity values; then, at high values of wind speed the evaporation rate becomes less dependent of flow in free fluid. In the opposite, the impact of the wind speed on the second stage evaporation (diffusion dominant stage) is not significant. The proposed theoretical model can be used to predict the evaporation process where a porous medium flow is coupled to a free flow for different practical applications.

Higher-order compositional modeling of three-phase flow in 3D fractured porous media based on cross-flow equilibrium

NASA Astrophysics Data System (ADS)

Moortgat, Joachim; Firoozabadi, Abbas

2013-10-01

Numerical simulation of multiphase compositional flow in fractured porous media, when all the species can transfer between the phases, is a real challenge. Despite the broad applications in hydrocarbon reservoir engineering and hydrology, a compositional numerical simulator for three-phase flow in fractured media has not appeared in the literature, to the best of our knowledge. In this work, we present a three-phase fully compositional simulator for fractured media, based on higher-order finite element methods. To achieve computational efficiency, we invoke the cross-flow equilibrium (CFE) concept between discrete fractures and a small neighborhood in the matrix blocks. We adopt the mixed hybrid finite element (MHFE) method to approximate convective Darcy fluxes and the pressure equation. This approach is the most natural choice for flow in fractured media. The mass balance equations are discretized by the discontinuous Galerkin (DG) method, which is perhaps the most efficient approach to capture physical discontinuities in phase properties at the matrix-fracture interfaces and at phase boundaries. In this work, we account for gravity and Fickian diffusion. The modeling of capillary effects is discussed in a separate paper. We present the mathematical framework, using the implicit-pressure-explicit-composition (IMPEC) scheme, which facilitates rigorous thermodynamic stability analyses and the computation of phase behavior effects to account for transfer of species between the phases. A deceptively simple CFL condition is implemented to improve numerical stability and accuracy. We provide six numerical examples at both small and larger scales and in two and three dimensions, to demonstrate powerful features of the formulation.

Discrete Time Crystals: Rigidity, Criticality, and Realizations.

PubMed

Yao, N Y; Potter, A C; Potirniche, I-D; Vishwanath, A

2017-01-20

Despite being forbidden in equilibrium, spontaneous breaking of time translation symmetry can occur in periodically driven, Floquet systems with discrete time-translation symmetry. The period of the resulting discrete time crystal is quantized to an integer multiple of the drive period, arising from a combination of collective synchronization and many body localization. Here, we consider a simple model for a one-dimensional discrete time crystal which explicitly reveals the rigidity of the emergent oscillations as the drive is varied. We numerically map out its phase diagram and compute the properties of the dynamical phase transition where the time crystal melts into a trivial Floquet insulator. Moreover, we demonstrate that the model can be realized with current experimental technologies and propose a blueprint based upon a one dimensional chain of trapped ions. Using experimental parameters (featuring long-range interactions), we identify the phase boundaries of the ion-time-crystal and propose a measurable signature of the symmetry breaking phase transition.

Formation and interaction of multiple coherent phase space structures in plasma

NASA Astrophysics Data System (ADS)

Kakad, Amar; Kakad, Bharati; Omura, Yoshiharu

2017-06-01

The head-on collision of multiple counter-propagating coherent phase space structures associated with the ion acoustic solitary waves (IASWs) in plasmas composed of hot electrons and cold ions is studied here by using one-dimensional Particle-in-Cell simulation. The chains of counter-propagating IASWs are generated in the plasma by injecting the Gaussian perturbations in the equilibrium electron and ion densities. The head-on collisions of the counter-propagating electron and ion phase space structures associated with IASWs are allowed by considering the periodic boundary condition in the simulation. Our simulation shows that the phase space structures are less significantly affected by their collision with each other. They emerge out from each other by retaining their characteristics, so that they follow soliton type behavior. We also find that the electrons trapped within these IASW potentials are accelerated, while the ions are decelerated during the course of their collisions.

The Approach to Equilibrium in a Reflex Triode

DTIC Science & Technology

1990-09-24

once to yield dT ±---27yT"= ’, where y = d/A and the prime also denotes d/ de . The damping length scale is now just a parameter that can be obtained from...pressures near K2 which will figure in the gap shorting time, and the boundary condition evolution at the anode. Aside from the steady conduction...phase evolution of 77 to values near the sin- gular point, one finds that (from an operational point of view in fixing 3) all such auxillary physics

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

NASA Astrophysics Data System (ADS)

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

1986-09-01

The conditions necessary for initial clay formation have been studied in different model systems comprising different organic acids besides Si and Al. In the present paper the solid phases and the precipitation boundary characterizing the subsystem H +-Al 3+-oxalic acid (H 2L) are discussed. pH and tyndallometric measurements were performed in an ionic medium of 0.6 M Na(Cl) at 25 °C. The two phases Al 3(OH) 7(C 2O 4) · 3H 2O (phase I) and NaAl(OH) 2(C 2O 4) · 3H 2O (phase II) determine the precipitation boundary. The following formation constants for the two phases were deduced: lgβ1 = lg([ Al3+] -3[ H2C2O4] -1[ H+] 9 = -21.87 ± 0.08 and lgβ11 = lg([ Al3+] -1[ H2C2O4] -1[ H+] 4 = -5.61 ± 0.06. Phase I exists in the range [ Al] tot≥ 10 -4.4moldm-3,[ H2C2O4] tot ≥ 10 -4.9moldm-3 and at pH < 6.8, thus being a possible precipitate in oxalic-rich natural waters. The more soluble sodium phase is unlikely to exist in natural waters. The two phases are metastable relative to crystalline gibbsite and may be considered as the first precipitation step in the transition from aqueous Al oxalates down to stable Al hydroxide. Model calculations illustrating these competing hydrolysis-complexation reactions are discussed in terms of predominance and speciation diagrams. The solid phases have been characterized by X-ray analysis of powders, TGA and IR spectra, and tentative structures are proposed. Phase I seems to be an octahedral layer structure, in which 3/5 of the octahedral sites between two close packed oxygen sheets are occupied by Al 3+ and the oxalate ion acts as a bridge ligand between two aluminium atoms. Phase II forms a more open sheet structure and has ion exchange properties. Powder data for a phase crystallized from the studied solution after a year are also presented. This phase, Na 4Al 2(OH) 2(C 2O 4) 4 · 10H 2O, supports the results from the equilibrium analysis of recent solution data by SJöBERG and ÖHMAN (1985), who have found the dinuclear complex Al 2(OH) 2(C 2O 4) 44- to exist in a solution in which the ligand is in excess.

Multi-region approach to free-boundary three-dimensional tokamak equilibria and resistive wall instabilities

NASA Astrophysics Data System (ADS)

Ferraro, N. M.; Jardin, S. C.; Lao, L. L.; Shephard, M. S.; Zhang, F.

2016-05-01

Free-boundary 3D tokamak equilibria and resistive wall instabilities are calculated using a new resistive wall model in the two-fluid M3D-C1 code. In this model, the resistive wall and surrounding vacuum region are included within the computational domain. This implementation contrasts with the method typically used in fluid codes in which the resistive wall is treated as a boundary condition on the computational domain boundary and has the advantage of maintaining purely local coupling of mesh elements. This new capability is used to simulate perturbed, free-boundary non-axisymmetric equilibria; the linear evolution of resistive wall modes; and the linear and nonlinear evolution of axisymmetric vertical displacement events (VDEs). Calculated growth rates for a resistive wall mode with arbitrary wall thickness are shown to agree well with the analytic theory. Equilibrium and VDE calculations are performed in diverted tokamak geometry, at physically realistic values of dissipation, and with resistive walls of finite width. Simulations of a VDE disruption extend into the current-quench phase, in which the plasma becomes limited by the first wall, and strong currents are observed to flow in the wall, in the SOL, and from the plasma to the wall.

Comparison of gamma-gamma Phase Coarsening Responses of Three Powder Metal Disk Superalloys

NASA Technical Reports Server (NTRS)

Gabb, T. P.; Gayda, J.; Johnson, D. F.; MacKay, R. A.; Rogers, R. B.; Sudbrack, C. K.; Garg, A.; Locci, I. E.; Semiatin, S. L.; Kang, E.

2016-01-01

The phase microstructures of several powder metal (PM) disk superalloys were quantitatively evaluated. Contents, chemistries, and lattice parameters of gamma and gamma strengthening phase were determined for conventionally heat treated Alloy 10, LSHR, and ME3 superalloys, after electrolytic phase extractions. Several of long term heat treatments were then performed, to allow quantification of the precipitation, content, and size distribution of gamma at a long time interval to approximate equilibrium conditions. Additional coarsening heat treatments were performed at multiple temperatures and shorter time intervals, to allow quantification of the precipitation, contents and size distributions of gamma at conditions diverging from equilibrium. Modest differences in gamma and gamma lattice parameters and their mismatch were observed among the alloys, which varied with heat treatment. Yet, gamma coarsening rates were very similar for all three alloys in the heat treatment conditions examined. Alloy 10 had higher gamma dissolution and formation temperatures than LSHR and ME3, but a lower lattice mismatch, which was slightly positive for all three alloys at room temperature. The gamma precipitates of Alloy 10 appeared to remain coherent at higher temperatures than for LSHR and ME3. Higher coarsening rates were observed for gamma precipitates residing along grain boundaries than for those within grains in all three alloys, during slow-moderate quenching from supersolvus solution heat treatments, and during aging at temperatures of 843 C and higher.

Role of medium-chain fatty acids in the emulsification mechanistics of self-micro-emulsifying lipid formulations.

PubMed

Hasan, Naser M Y

2014-12-01

The objective of the present study was to design and develop stable o/w microemulsions comprising Miglyol 812, Imwitor 988 and Tagat TO as a non ionic surfactant. This was based on particle size measurements and phase behavior studies. The empirical role of incorporating medium-chain mono/di-glycerides in the lipid matrix in the mechanistic processes of emulsification was also established in various simulating physiological conditions. The efficiency of self-emulsification was evaluated under conditions of varying key compositions in the lipid mixtures; oil, cosurfactant and surfactant. Droplet diameter was measured using laser diffraction and light scattering techniques. Equilibrium phase studies were performed and phase boundaries were determined for the lipid-water systems. Microemulsion systems were produced from blends of Miglyol 812, Imwitor 988 and Tagat TO. An optimized formulation consisted of {Miglyol 812/Imwitor 988} and Tagat TO spontaneously self-emulsified in water producing dispersions with droplet diameters of ∼50 nm. Phase equilibrium diagrams have revealed significant enhancement in the water-solubilized region (L2) without any presence of liquid crystalline materials. Potential SMEDDS formulations for the bioavailability enhancement of poorly water-soluble compounds were developed by mixing blends of {Miglyol 812/Imwitor 988} and Tagat TO as a non-ionic surfactant. 'Diffusion and stranding' appears to be the dominant mechanism of emulsification.

Role of medium-chain fatty acids in the emulsification mechanistics of self-micro-emulsifying lipid formulations

PubMed Central

Hasan, Naser M.Y.

2014-01-01

Purpose The objective of the present study was to design and develop stable o/w microemulsions comprising Miglyol 812, Imwitor 988 and Tagat TO as a non ionic surfactant. This was based on particle size measurements and phase behavior studies. The empirical role of incorporating medium-chain mono/di-glycerides in the lipid matrix in the mechanistic processes of emulsification was also established in various simulating physiological conditions. Methods The efficiency of self-emulsification was evaluated under conditions of varying key compositions in the lipid mixtures; oil, cosurfactant and surfactant. Droplet diameter was measured using laser diffraction and light scattering techniques. Equilibrium phase studies were performed and phase boundaries were determined for the lipid–water systems. Results Microemulsion systems were produced from blends of Miglyol 812, Imwitor 988 and Tagat TO. An optimized formulation consisted of {Miglyol 812/Imwitor 988} and Tagat TO spontaneously self-emulsified in water producing dispersions with droplet diameters of ∼50 nm. Phase equilibrium diagrams have revealed significant enhancement in the water-solubilized region (L2) without any presence of liquid crystalline materials. Conclusions Potential SMEDDS formulations for the bioavailability enhancement of poorly water-soluble compounds were developed by mixing blends of {Miglyol 812/Imwitor 988} and Tagat TO as a non-ionic surfactant. ‘Diffusion and stranding’ appears to be the dominant mechanism of emulsification. PMID:25561872

Deviation of Long-Period Tides from Equilibrium: Kinematics and Geostrophy

NASA Technical Reports Server (NTRS)

Egbert, Gary D.; Ray, Richard D.

2003-01-01

New empirical estimates of the long-period fortnightly (Mf) tide obtained from TOPEX/Poseidon (T/P) altimeter data confirm significant basin-scale deviations from equilibrium. Elevations in the low-latitude Pacific have reduced amplitude and lag those in the Atlantic by 30 deg or more. These interbasin amplitude and phase variations are robust features that are reproduced by numerical solutions of the shallow-water equations, even for a constant-depth ocean with schematic interconnected rectangular basins. A simplified analytical model for cooscillating connected basins also reproduces the principal features observed in the empirical solutions. This simple model is largely kinematic. Zonally averaged elevations within a simple closed basin would be nearly in equilibrium with the gravitational potential, except for a constant offset required to conserve mass. With connected basins these offsets are mostly eliminated by interbasin mass flux. Because of rotation, this flux occurs mostly in a narrow boundary layer across the mouth and at the western edge of each basin, and geostrophic balance in this zone supports small residual offsets (and phase shifts) between basins. The simple model predicts that this effect should decrease roughly linearly with frequency, a result that is confirmed by numerical modeling and empirical T/P estimates of the monthly (Mm) tidal constituent. This model also explains some aspects of the anomalous nonisostatic response of the ocean to atmospheric pressure forcing at periods of around 5 days.

Time-dependent chemo-electro-mechanical behavior of hydrogel-based structures

NASA Astrophysics Data System (ADS)

Leichsenring, Peter; Wallmersperger, Thomas

2018-03-01

Charged hydrogels are ionic polymer gels and belong to the class of smart materials. These gels are multiphasic materials which consist of a solid phase, a fluid phase and an ionic phase. Due to the presence of bound charges these materials are stimuli-responsive to electrical or chemical loads. The application of electrical or chemical stimuli as well as mechanical loads lead to a viscoelastic response. On the macroscopic scale, the response is governed by a local reversible release or absorption of water which, in turn, leads to a local decrease or increase of mass and a respective volume change. Furthermore, the chemo-electro-mechanical equilibrium of a hydrogel depends on the chemical composition of the gel and the surrounding solution bath. Due to the presence of bound charges in the hydrogel, this system can be understood as an osmotic cell where differences in the concentration of mobile ions in the gel and solution domain lead to an osmotic pressure difference. In the present work, a continuum-based numerical model is presented in order to describe the time-dependent swelling behavior of hydrogels. The numerical model is based on the Theory of Porous Media and captures the fluid-solid, fluid-ion and ion-ion interactions. As a direct consequence of the chemo-electro-mechanical equilibrium, the corresponding boundary conditions are defined following the equilibrium conditions. For the interaction of the hydrogel with surrounding mechanical structures, also respective jump condtions are formulated. Finaly, numerical results of the time-dependent behavior of a hydrogel-based chemo-sensor will be presented.

Net Surface Flux Budget Over Tropical Oceans Estimated from the Tropical Rainfall Measuring Mission (TRMM)

NASA Astrophysics Data System (ADS)

Fan, Tai-Fang

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Magneto - Optical Imaging of Superconducting MgB2 Thin Films

NASA Astrophysics Data System (ADS)

Hummert, Stephanie Maria

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Open Markov Processes and Reaction Networks

NASA Astrophysics Data System (ADS)

Swistock Pollard, Blake Stephen

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Boron Carbide Filled Neutron Shielding Textile Polymers

NASA Astrophysics Data System (ADS)

Manzlak, Derrick Anthony

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Parallel Unstructured Grid Generation for Complex Real-World Aerodynamic Simulations

NASA Astrophysics Data System (ADS)

Zagaris, George

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Polymeric Radiation Shielding for Applications in Space: Polyimide Synthesis and Modeling of Multi-Layered Polymeric Shields

NASA Astrophysics Data System (ADS)

Schiavone, Clinton Cleveland

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Processing and Conversion of Algae to Bioethanol

NASA Astrophysics Data System (ADS)

Kampfe, Sara Katherine

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

The Development of the CALIPSO LiDAR Simulator

NASA Astrophysics Data System (ADS)

Powell, Kathleen A.

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Exploring a Novel Approach to Technical Nuclear Forensics Utilizing Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Peeke, Richard Scot

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Modeling of Critically-Stratified Gravity Flows: Application to the Eel River Continental Shelf, Northern California

NASA Astrophysics Data System (ADS)

Scully, Malcolm E.

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Production of Cyclohexylene-Containing Diamines in Pursuit of Novel Radiation Shielding Materials

NASA Astrophysics Data System (ADS)

Bate, Norah G.

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Development of Boron-Containing Polyimide Materials and Poly(arylene Ether)s for Radiation Shielding

NASA Astrophysics Data System (ADS)

Collins, Brittani May

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Magnetization Dynamics and Anisotropy in Ferromagnetic/Antiferromagnetic Ni/NiO Bilayers

NASA Astrophysics Data System (ADS)

Petersen, Andreas

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

A computer program for two-dimensional and axisymmetric nonreacting perfect gas and equilibrium chemically reacting laminar, transitional and-or turbulent boundary layer flows

NASA Technical Reports Server (NTRS)

Miner, E. W.; Anderson, E. C.; Lewis, C. H.

1971-01-01

A computer program is described in detail for laminar, transitional, and/or turbulent boundary-layer flows of non-reacting (perfect gas) and reacting gas mixtures in chemical equilibrium. An implicit finite difference scheme was developed for both two dimensional and axisymmetric flows over bodies, and in rocket nozzles and hypervelocity wind tunnel nozzles. The program, program subroutines, variables, and input and output data are described. Also included is the output from a sample calculation of fully developed turbulent, perfect gas flow over a flat plate. Input data coding forms and a FORTRAN source listing of the program are included. A method is discussed for obtaining thermodynamic and transport property data which are required to perform boundary-layer calculations for reacting gases in chemical equilibrium.

Thermodynamic assessment of Ag–Cu–In

DOE PAGES

Muzzillo, Christopher P.; Anderson, Tim

2018-01-16

The Ag-Cu-In thermodynamic material system is of interest for brazing alloys and chalcopyrite thin-film photovoltaics. To advance these applications, Ag-Cu-In was assessed and a Calphad model was developed. Binary Ag-Cu and Cu-In parameters were taken from previous assessments, while Ag-In was re-assessed. Structure-based models were employed for ..beta..-bcc(A2)-Ag 3In, ..gamma..-Ag 9In 4, and AgIn 2 to obtain good fit to enthalpy, phase boundary, and invariant reaction data for Ag-In. Ternary Ag-Cu-In parameters were optimized to achieve excellent fit to activity, enthalpy, and extensive phase equilibrium data. Relative to the previous Ag-Cu-In assessment, fit was improved while fewer parameters were used.

Vortex lattices and defect-mediated viscosity reduction in active liquids

NASA Astrophysics Data System (ADS)

Slomka, Jonasz; Dunkel, Jorn

2016-11-01

Generic pattern-formation and viscosity-reduction mechanisms in active fluids are investigated using a generalized Navier-Stokes model that captures the experimentally observed bulk vortex dynamics in microbial suspensions. We present exact analytical solutions including stress-free vortex lattices and introduce a computational framework that allows the efficient treatment of previously intractable higher-order shear boundary conditions. Large-scale parameter scans identify the conditions for spontaneous flow symmetry breaking, defect-mediated low-viscosity phases and negative-viscosity states amenable to energy harvesting in confined suspensions. The theory uses only generic assumptions about the symmetries and long-wavelength structure of active stress tensors, suggesting that inviscid phases may be achievable in a broad class of non-equilibrium fluids by tuning confinement geometry and pattern scale selection.

Microrheology close to an equilibrium phase transition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reinhardt, J.; Scacchi, A.; Brader, J. M., E-mail: joseph.brader@unifr.ch

2014-04-14

We investigate the microstructural and microrheological response to a tracer particle of a two-dimensional colloidal suspension under thermodynamic conditions close to a liquid-gas phase boundary. On the liquid side of the binodal, increasing the velocity of the (repulsive) tracer leads to the development of a pronounced cavitation bubble, within which the concentration of colloidal particles is strongly depleted. The tendency of the liquid to cavitate is characterized by a dimensionless “colloidal cavitation” number. On the gas side of the binodal, a pulled (attractive) tracer leaves behind it an extended trail of colloidal liquid, arising from downstream advection of a wettingmore » layer on its surface. For both situations the velocity dependent friction is calculated.« less

Thermodynamic assessment of Ag–Cu–In

DOE Office of Scientific and Technical Information (OSTI.GOV)

Muzzillo, Christopher P.; Anderson, Tim

The Ag-Cu-In thermodynamic material system is of interest for brazing alloys and chalcopyrite thin-film photovoltaics. To advance these applications, Ag-Cu-In was assessed and a Calphad model was developed. Binary Ag-Cu and Cu-In parameters were taken from previous assessments, while Ag-In was re-assessed. Structure-based models were employed for ..beta..-bcc(A2)-Ag 3In, ..gamma..-Ag 9In 4, and AgIn 2 to obtain good fit to enthalpy, phase boundary, and invariant reaction data for Ag-In. Ternary Ag-Cu-In parameters were optimized to achieve excellent fit to activity, enthalpy, and extensive phase equilibrium data. Relative to the previous Ag-Cu-In assessment, fit was improved while fewer parameters were used.

Meshless method for solving fixed boundary problem of plasma equilibrium

NASA Astrophysics Data System (ADS)

Imazawa, Ryota; Kawano, Yasunori; Itami, Kiyoshi

2015-07-01

This study solves the Grad-Shafranov equation with a fixed plasma boundary by utilizing a meshless method for the first time. Previous studies have utilized a finite element method (FEM) to solve an equilibrium inside the fixed separatrix. In order to avoid difficulties of FEM (such as mesh problem, difficulty of coding, expensive calculation cost), this study focuses on the meshless methods, especially RBF-MFS and KANSA's method to solve the fixed boundary problem. The results showed that CPU time of the meshless methods was ten to one hundred times shorter than that of FEM to obtain the same accuracy.

Quantum quench in a p+ip superfluid: Winding numbers and topological states far from equilibrium

NASA Astrophysics Data System (ADS)

Foster, Matthew S.; Dzero, Maxim; Gurarie, Victor; Yuzbashyan, Emil A.

2013-09-01

We study the nonadiabatic dynamics of a two-dimensional p+ip superfluid following an instantaneous quantum quench of the BCS coupling constant. The model describes a topological superconductor with a nontrivial BCS (trivial BEC) phase appearing at weak- (strong-) coupling strengths. We extract the exact long-time asymptotics of the order parameter Δ(t) by exploiting the integrability of the classical p-wave Hamiltonian, which we establish via a Lax construction. Three different types of asymptotic behavior can occur depending upon the strength and direction of the interaction quench. We refer to these as the nonequilibrium phases {I, II, III}, characterized as follows. In phase I, the order parameter asymptotes to zero due to dephasing. In phase II, Δ→Δ∞, a nonzero constant. Phase III is characterized by persistent oscillations of Δ(t). For quenches within phases I and II, we determine the topological character of the asymptotic states. We show that two different formulations of the bulk topological winding number, although equivalent in the BCS or BEC ground states, must be regarded as independent out of equilibrium. The first winding number Q characterizes the Anderson pseudospin texture of the initial state; we show that Q is generically conserved. For Q≠0, this leads to the prediction of a “gapless topological” state when Δ asymptotes to zero. The presence or absence of Majorana edge modes in a sample with a boundary is encoded in the second winding number W, which is formulated in terms of the retarded Green's function. We establish that W can change following a quench across the quantum critical point. When the order parameter asymptotes to a nonzero constant, the final value of W is well defined and quantized. We discuss the implications for the (dis)appearance of Majorana edge modes. Finally, we show that the parity of zeros in the bulk out-of-equilibrium Cooper-pair distribution function constitutes a Z2-valued quantum number, which is nonzero whenever W≠Q. The pair distribution can in principle be measured using rf spectroscopy in an ultracold-atom realization, allowing direct experimental detection of the Z2 number. This has the following interesting implication: topological information that is experimentally inaccessible in the bulk ground state can be transferred to an observable distribution function when the system is driven far from equilibrium.

Stability of Contact Lines in Fluids: 2D Stokes Flow

NASA Astrophysics Data System (ADS)

Guo, Yan; Tice, Ian

2018-02-01

In an effort to study the stability of contact lines in fluids, we consider the dynamics of an incompressible viscous Stokes fluid evolving in a two-dimensional open-top vessel under the influence of gravity. This is a free boundary problem: the interface between the fluid in the vessel and the air above (modeled by a trivial fluid) is free to move and experiences capillary forces. The three-phase interface where the fluid, air, and solid vessel wall meet is known as a contact point, and the angle formed between the free interface and the vessel is called the contact angle. We consider a model of this problem that allows for fully dynamic contact points and angles. We develop a scheme of a priori estimates for the model, which then allow us to show that for initial data sufficiently close to equilibrium, the model admits global solutions that decay to equilibrium exponentially quickly.

A simplified model for equilibrium and transient swelling of thermo-responsive gels.

PubMed

Drozdov, A D; deClaville Christiansen, J

2017-11-01

A simplified model is developed for the elastic response of thermo-responsive gels subjected to swelling under an arbitrary deformation with finite strains. The constitutive equations involve five adjustable parameters that are determined by fitting observations in equilibrium water uptake tests and T-jump transient tests on thin gel disks. Two scenarios for water release under heating are revealed by means of numerical simulation. When the final temperature in a T-jump test is below the volume-phase transition temperature, deswelling is characterized by smooth distribution of water molecules and small tensile stresses. When the final temperature exceeds the critical temperature, a gel disk is split into three regions (central part with a high concentration of water molecules and two domains near the boundaries with low water content) separated by sharp interfaces, whose propagation is accompanied by development of large (comparable with the elastic modulus) tensile stresses. Copyright © 2017 Elsevier Ltd. All rights reserved.

Characterization and Evaluation of Aged Chromium Nickel Niobium Stainless Steels

NASA Astrophysics Data System (ADS)

Dewar, Matthew

20Cr-32Ni-1Nb stainless steel alloys are commonly used in hydrogen reformer manifolds for transporting hot hydrogen by-products at 750-950°C. After long periods of exposure, embrittling secondary carbides and intermetallic phases can precipitate at the grain boundaries which can drastically reduce the ductility, and the repair weldability of the alloy. The intermetallic silicide, G-phase, is commonly observed in 20Cr-32Ni-1Nb stainless steels, and is prone to liquation cracking during welding operations. G-phase is deleterious to the material, where a high degree of G-phase coarsening will render the material unweldable. The present work will investigate various methods in mitigating G-phase precipitation. Variations in casting methods, wall thickness, homogenization treatments, and alloy chemistry will be examined by evaluating their microstructure after periodically aging the samples. Thermodynamic equilibrium modeling using computational thermodynamic tools will be used to optimize the 20Cr-32Ni-1Nb chemistry following ASTM specifications.

The characteristics of RF modulated plasma boundary sheaths: An analysis of the standard sheath model

NASA Astrophysics Data System (ADS)

Naggary, Schabnam; Brinkmann, Ralf Peter

2015-09-01

The characteristics of radio frequency (RF) modulated plasma boundary sheaths are studied on the basis of the so-called ``standard sheath model.'' This model assumes that the applied radio frequency ωRF is larger than the plasma frequency of the ions but smaller than that of the electrons. It comprises a phase-averaged ion model - consisting of an equation of continuity (with ionization neglected) and an equation of motion (with collisional ion-neutral interaction taken into account) - a phase-resolved electron model - consisting of an equation of continuity and the assumption of Boltzmann equilibrium -, and Poisson's equation for the electrical field. Previous investigations have studied the standard sheath model under additional approximations, most notably the assumption of a step-like electron front. This contribution presents an investigation and parameter study of the standard sheath model which avoids any further assumptions. The resulting density profiles and overall charge-voltage characteristics are compared with those of the step-model based theories. The authors gratefully acknowledge Efe Kemaneci for helpful comments and fruitful discussions.

High pressure study of water-salt systems, phase equilibria, partitioning, thermodynic properties and implication for large icy worlds hydrospheres.

NASA Astrophysics Data System (ADS)

Journaux, B.; Brown, J. M.; Abramson, E.; Petitgirard, S.; Pakhomova, A.; Boffa Ballaran, T.; Collings, I.

2017-12-01

Water salt systems are predicted to be present in deep hydrosphere inside water-rich planetary bodies, following water/rock chemical interaction during early differentiation stages or later hydrothermal activity. Unfortunately the current knowledge of the thermodynamic and physical properties of aqueous salt mixtures at high pressure and high temperature is still insufficient to allow realistic modeling of the chemical or dynamic of thick planetary hydrospheres. Recent experimental results have shown that the presence of solutes, and more particularly salts, in equilibrium with high pressure ices have large effects on the stability fields, buoyancy and chemistry of all the phases present at these extreme conditions. Effects currently being investigated by our research group also covers ice melting curve depressions that depend on the salt species and incorporation of solutes inside the crystallographic lattice of high pressure ices. Both of these could have very important implication at the planetary scale, enabling thicker/deeper liquid oceans, and allowing chemical transportation through the high pressure ice layer in large icy worlds. We will present the latest results obtained in-situ using diamond anvil cell, coupled with Synchrotron X-Ray diffraction, Raman Spectroscopy and optical observations, allowing to probe the crystallographic structure, equations of state, partitioning and phase boundary of high pressure ice VI and VII in equilibrium with Na-Mg-SO4-Cl ionic species at high pressures (1-10 GPa). The difference in melting behavior depending on the dissolved salt species was characterized, suggesting differences in ionic speciation at liquidus conditions. The solidus P-T conditions were also measured as well as an increase of lattice volumes interpreted as an outcome of ionic incorporation in HP ice during incongruent crystallization. The measured phase diagrams, lattice volumes and important salt incorporations suggest a more complex picture of the structure, dynamic and evolution of icy worlds hydrospheres that could allow, among others, deep liquid reservoirs, chemical transport at the solid state through HP ices layers and/or complex dynamic due to salt exsolutions at HP ices solid-solid phase boundaries.

Distribution of marine boundary layer ammonia over the Atlantic and Indian Oceans during the Aerosols99 cruise

NASA Astrophysics Data System (ADS)

Norman, Michael; Leck, Caroline

2005-08-01

Over the Atlantic Ocean and southern Indian Ocean an overall large variation in gas phase ammonia was encountered with peak values occurring in regions heavily influenced by the smoke plume from biomass combustion and continental sources on the African continent. Concentrations were typically in the range 7 to 22 nmol m-3. Over the remote clean South Atlantic and Indian Oceans, median gas phase ammonia concentrations ranged between 1.1 and 3.2 nmol m-3, but were occasionally as high as 8.1 nmol m-3 or as low as 0.3 nmol m-3. It was reasonable to assume that the ocean was a net emitter of ammonia to the atmosphere and thus responsible for the ammonia levels measured. An average residence time of the order of a few hours was estimated. One implication of such a rapid removal of ammonia is that it prevented attainment of equilibrium between the gas phase and particulate phase ammonium. In areas under the influence of African biomass burning or dust, however, the particulate phase ammonium was concluded to be in equilibrium with the gas phase ammonia. The removal of atmospheric ammonia during the time of travel from the African continent to the position of the ship was estimated using a simplified Lagrangian approach. A response or residence time of 20 to 130 hours resulted. Thus, in order to explain the observed atmospheric ammonia levels at the ship, it seemed necessary to allow for an ammonia residence time of the order of several days within the plume which differs widely from previous reported estimates.

Non-equilibrium phase transitions in a driven-dissipative system of interacting bosons

NASA Astrophysics Data System (ADS)

Young, Jeremy T.; Foss-Feig, Michael; Gorshkov, Alexey V.; Maghrebi, Mohammad F.

2017-04-01

Atomic, molecular, and optical systems provide unique opportunities to study simple models of driven-dissipative many-body quantum systems. Typically, one is interested in the resultant steady state, but the non-equilibrium nature of the physics involved presents several problems in understanding its behavior theoretically. Recently, it has been shown that in many of these models, it is possible to map the steady-state phase transitions onto classical equilibrium phase transitions. In the language of Keldysh field theory, this relation typically only becomes apparent after integrating out massive fields near the critical point, leaving behind a single massless field undergoing near-equilibrium dynamics. In this talk, we study a driven-dissipative XXZ bosonic model and discover critical points at which two fields become gapless. Each critical point separates three different possible phases: a uniform phase, an anti-ferromagnetic phase, and a limit cycle phase. Furthermore, a description in terms of an equilibrium phase transition does not seem possible, so the associated phase transitions appear to be inherently non-equilibrium.

A method for the direct numerical simulation of hypersonic boundary-layer instability with finite-rate chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marxen, Olaf, E-mail: olaf.marxen@vki.ac.be; Aeronautics and Aerospace Department, von Karman Institute for Fluid Dynamics, Chaussée de Waterloo, 72, 1640 Rhode-St-Genèse; Magin, Thierry E.

2013-12-15

A new numerical method is presented here that allows to consider chemically reacting gases during the direct numerical simulation of a hypersonic fluid flow. The method comprises the direct coupling of a solver for the fluid mechanical model and a library providing the physio-chemical model. The numerical method for the fluid mechanical model integrates the compressible Navier–Stokes equations using an explicit time advancement scheme and high-order finite differences. This Navier–Stokes code can be applied to the investigation of laminar-turbulent transition and boundary-layer instability. The numerical method for the physio-chemical model provides thermodynamic and transport properties for different gases as wellmore » as chemical production rates, while here we exclusively consider a five species air mixture. The new method is verified for a number of test cases at Mach 10, including the one-dimensional high-temperature flow downstream of a normal shock, a hypersonic chemical reacting boundary layer in local thermodynamic equilibrium and a hypersonic reacting boundary layer with finite-rate chemistry. We are able to confirm that the diffusion flux plays an important role for a high-temperature boundary layer in local thermodynamic equilibrium. Moreover, we demonstrate that the flow for a case previously considered as a benchmark for the investigation of non-equilibrium chemistry can be regarded as frozen. Finally, the new method is applied to investigate the effect of finite-rate chemistry on boundary layer instability by considering the downstream evolution of a small-amplitude wave and comparing results with those obtained for a frozen gas as well as a gas in local thermodynamic equilibrium.« less

PIES free boundary stellarator equilibria with improved initial conditions

NASA Astrophysics Data System (ADS)

Drevlak, M.; Monticello, D.; Reiman, A.

2005-07-01

The MFBE procedure developed by Strumberger (1997 Nucl. Fusion 37 19) is used to provide an improved starting point for free boundary equilibrium computations in the case of W7-X (Nührenberg and Zille 1986 Phys. Lett. A 114 129) using the Princeton iterative equilibrium solver (PIES) code (Reiman and Greenside 1986 Comput. Phys. Commun. 43 157). Transferring the consistent field found by the variational moments equilibrium code (VMEC) (Hirshmann and Whitson 1983 Phys. Fluids 26 3553) to an extended coordinate system using the VMORPH code, a safe margin between plasma boundary and PIES domain is established. The new EXTENDER_P code implements a generalization of the virtual casing principle, which allows field extension both for VMEC and PIES equilibria. This facilitates analysis of the 5/5 islands of the W7-X standard case without including them in the original PIES computation.

Development of low angle grain boundaries in lightly deformed superconducting niobium and their influence on hydride distribution and flux perturbation

NASA Astrophysics Data System (ADS)

Sung, Z.-H.; Wang, M.; Polyanskii, A. A.; Santosh, C.; Balachandran, S.; Compton, C.; Larbalestier, D. C.; Bieler, T. R.; Lee, P. J.

2017-05-01

This study shows that low angle grain boundaries (LAGBs) can be created by small 5% strains in high purity (residual resistivity ratio ≥ 200) superconducting radio frequency (SRF)-grade single crystalline niobium (Nb) and that these boundaries act as hydrogen traps as indicated by the distribution of niobium hydrides (Nb1-xHx). Nb1-xHx is detrimental to SRF Nb cavities due to its normal conducting properties at cavity operating temperatures. By designing a single crystal tensile sample extracted from a large grain (>5 cm) Nb ingot slice for preferred slip on one slip plane, LAGBs and dense dislocation boundaries developed. With chemical surface treatments following standard SRF cavity fabrication practice, Nb1-xHx phases were densely precipitated at the LAGBs upon cryogenic cooling (8-10 K/min). Micro-crystallographic analysis confirmed heterogeneous hydride precipitation, which included significant hydrogen atom accumulation in LAGBs. Magneto-optical imaging analysis showed that these sites can then act as sites for both premature flux penetration and eventually flux trapping. However, this hydrogen related degradation at LAGBs did not completely disappear even after an 800 °C/2 h anneal typically used for hydrogen removal in SRF Nb cavities. These findings suggest that hydride precipitation at an LAGB is facilitated by a non-equilibrium concentration of vacancy-hydrogen (H) complexes aided by mechanical deformation and the hydride phase interferes with the recovery process under 800 °C annealing.

Development of low angle grain boundaries in lightly deformed superconducting niobium and their influence on hydride distribution and flux perturbation

DOE PAGES

Sung, Z. -H.; Wang, M.; Polyanskii, A. A.; ...

2017-05-19

This study shows that low angle grain boundaries (LAGBs) can be created by small 5% strains in high purity (RRR ≥ 200) SRF-grade single crystalline niobium (Nb) and that these boundaries act as hydrogen traps as indicated by the distribution of niobium hydrides (Nb 1-xH x). Nb 1-xH x is detrimental to superconducting radio frequency (SRF) Nb cavities due to its normal conducting properties at cavity operating temperatures. By designing a single crystal tensile sample extracted from a large grain (>5 cm) Nb ingot slice for preferred slip on one slip plane, LAGBs and dense dislocation boundaries developed. With chemicalmore » surface treatments following standard SRF cavity fabrication practice, Nb1-xHx phases were densely precipitated at the LAGBs upon cryogenic cooling (8-10 K/min). Micro-crystallographic analysis confirmed heterogeneous hydride precipitation, which included significant hydrogen atom accumulation in LAGBs. Magneto-optical imaging (MOI) analysis showed that these sites can then act as sites for both premature flux penetration and eventually flux trapping. However, this hydrogen related degradation at LAGBs did not completely disappear even after a 800 °C/2hrs anneal typically used for hydrogen removal in SRF Nb cavities. These findings suggest that hydride precipitation at a LAGB is facilitated by a non-equilibrium concentration of vacancy-hydrogen (H) complexes aided by mechanical deformation and the hydride phase interferes with the recovery process under 800°C annealing.« less

A new momentum integral method for approximating bed shear stress

NASA Astrophysics Data System (ADS)

Wengrove, M. E.; Foster, D. L.

2016-02-01

In nearshore environments, accurate estimation of bed stress is critical to estimate morphologic evolution, and benthic mass transfer fluxes. However, bed shear stress over mobile boundaries in wave environments is notoriously difficult to estimate due to the non-equilibrium boundary layer. Approximating the friction velocity with a traditional logarithmic velocity profile model is common, but an unsteady non-uniform flow field violates critical assumptions in equilibrium boundary layer theory. There have been several recent developments involving stress partitioning through an examination of the momentum transfer contributions that lead to improved estimates of the bed stress. For the case of single vertical profile observations, Mehdi et al. (2014) developed a full momentum integral-based method for steady-unidirectional flow that integrates the streamwise Navier-Stokes equation three times to an arbitrary position within the boundary layer. For the case of two-dimensional velocity observations, Rodriguez-Abudo and Foster (2014) were able to examine the momentum contributions from waves, turbulence and the bedform in a spatial and temporal averaging approach to the Navier-Stokes equations. In this effort, the above methods are combined to resolve the bed shear stress in both short and long wave dominated environments with a highly mobile bed. The confluence is an integral based approach for determining bed shear stress that makes no a-priori assumptions of boundary layer shape and uses just a single velocity profile time series for both the phase dependent case (under waves) and the unsteady case (under solitary waves). The developed method is applied to experimental observations obtained in a full scale laboratory investigation (Oregon State's Large Wave Flume) of the nearbed velocity field over a rippled sediment bed in oscillatory flow using both particle image velocimetry and a profiling acoustic Doppler velocimeter. This method is particularly relevant for small scale field observations and laboratory observations.

Phase equilibrium measurements on nine binary mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilding, W.V.; Giles, N.F.; Wilson, L.C.

1996-11-01

Phase equilibrium measurements have been performed on nine binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following systems at two temperatures each: (aminoethyl)piperazine + diethylenetriamine; 2-butoxyethyl acetate + 2-butoxyethanol; 2-methyl-2-propanol + 2-methylbutane; 2-methyl-2-propanol + 2-methyl-2-butene; methacrylonitrile + methanol; 1-chloro-1,1-difluoroethane + hydrogen chloride; 2-(hexyloxy)ethanol + ethylene glycol; butane + ammonia; propionaldehyde + butane. Equilibrium vapor and liquid phase compositions were derived form the PTx data using the Soave equation of state to represent the vapor phase and the Wilson or the NRTL activity coefficient model to represent the liquid phase. A large immiscibility region existsmore » in the butane + ammonia system at 0 C. Therefore, separate vapor-liquid-liquid equilibrium measurements were performed on this system to more precisely determine the miscibility limits and the composition of the vapor phase in equilibrium with the two liquid phases.« less

beta Phase Growth and Precipitation in the 5xxx Series Aluminum Alloy System

NASA Astrophysics Data System (ADS)

Scotto D'Antuono, Daniel

The 5xxx series aluminum alloys are commonly used for structural applications due to their high strength to weight ratio, corrosion resistance, and weldability. This material system is a non-heat treatable aluminum and derives its strength from a super saturation of magnesium (3%>), and from cold rolling. While these materials have many admiral properties, they can undergo a process known as sensitization when exposed to elevated temperatures (50-280°C) for extended periods of time. During this process, magnesium segregates toward the grain boundaries and forms the secondary precipitate β phase (Al3Mg2). When exposed to harsh environments such as sea water, a galvanic couple is formed between the Al matrix and the β phase precipitates. The precipitates become anodic to the matrix and preferentially dissolve leaving gaps along the boundary network, ultimately leading to stress corrosion cracking. While this problem has been known to occur for some time now, questions relating to nucleation sites, misorientation dependence, effect of prior strain, and preferred temperature regimes remain unanswered. The work contained in this thesis attempted to better understand the kinetics, growth, and misorientation dependence, of β phase precipitation using in situ transmission electron microscopy experiments which allowed for direct visualization of the precipitation process. Orientation imaging using a Nanomegas/ASTAR system (OIM in TEM) coupled with the in situ experiments, along with elemental STEM EELs mapping were used to better understand the diffusion of Mg and found low angle boundaries as potential sites for nucleation. The resulting STEM EELs experiments also showed that Mg is much more stable at the grain boundaries than previously thought. Concurrent bulk ex-situ studies were used to compare various heat treatments, as well as to failed in service material showing that the low temperature treatments yield the metastable β’ phase more readily than the β equilibrium phase. The work here has identified the size, location, and kinetics of β phase formation as well as the effects of pre-strain (cold rolling) and boundary misorientation on precipitation showing that increases in dislocations speeds up sensitization and increases nucleation sites but does not increase overall precipitate size. This work also compared precipitate type (β vs. β’) showing that the metastable β’ phase is more common in low temperature treated material and the main precipitate found in failed in service material. A comparison between the corrosion effects of the two precipitation showed that lower temperature treatments have a higher degree of sensitization further delineating between the two forms.

Study of the effect of wind speed on evaporation from soil through integrated modeling of atmospheric boundary layer and shallow subsurface

NASA Astrophysics Data System (ADS)

Davarzani, Hossein; Smits, Kathleen; Tolene, Ryan; Illangasekare, Tissa

2013-04-01

The study of the interaction between the land and atmosphere is paramount to our understanding of many emerging problems to include climate change, the movement of green house gases such as possible leaking of sequestered CO2 and the accurate detection of buried objects such as landmines. Soil moisture distribution in the shallow subsurface becomes a critical factor in all these problems. The heat and mass flux in the form of soil evaporation across the land surface couples the atmospheric boundary layer to the shallow subsurface. The coupling between land and the atmosphere leads to highly dynamic interactions between the porous media properties, transport processes and boundary conditions, resulting in dynamic evaporative behavior. However, the coupling at the land-atmospheric interface is rarely considered in most current models and their validation for practical applications. This is due to the complexity of the problem in field scenarios and the scarcity of field or laboratory data capable of testing and refining coupled energy and mass transfer theories. In most efforts to compute evaporation from soil, only indirect coupling is provided to characterize the interaction between non-isothermal multiphase flows under realistic atmospheric conditions even though heat and mass flux are controlled by the coupled dynamics of the land and the atmospheric boundary layer. In earlier drying modeling concepts, imposing evaporation flux (kinetic of relative humidity) and temperature as surface boundary condition is often needed. With the goal of improving our understanding of the land/atmospheric coupling, we developed a model based on the coupling of Navier-Stokes free flow and Darcy flow in porous medium. The model consists of the coupled equations of mass conservation for the liquid phase (water) and gas phase (water vapor and air) in porous medium with gas phase (water vapor and air) in free flow domain under non-isothermal, non-equilibrium conditions. The boundary conditions at the porous medium-free flow medium interface include dynamical, thermal and solutal equilibriums, and using the Beavers-Joseph slip boundary condition. What is unique about this model is that the evaporation rate and soil surface temperature conditions come directly from the model output. In order to experimentally validate the numerical results, we developed and used a unique two dimensional wind tunnel placed above a soil tank equipped with a network of different sensors. A series of experiments under varying boundary conditions, using a test sand for which the hydraulic and thermal properties were well characterized, were performed. Precision data for soil moisture, soil and air temperature and relative humidity, and also wind velocity under well-controlled transient heat and wind boundary conditions was generated. Results from numerical simulations were compared with experimental data. Results demonstrate that the coupling concept can predict the different stages of the drying process in porous media with good accuracy. Increasing the wind speed increases the first stage evaporation rate and decreases the transition time at low velocity values; then, at high values of wind speed the evaporation rate becomes less dependent of flow in free fluid. In the opposite, the impact of the wind speed on the second stage evaporation (diffusion dominant stage) is not significant. The proposed theoretical model can be used to predict the evaporation process where a porous medium flow is coupled to a free flow for different practical applications.

Plate-tectonic boundary formation by grain-damage and pinning

NASA Astrophysics Data System (ADS)

Bercovici, David

2015-04-01

Shear weakening in the lithosphere is an essential ingredient for understanding how and why plate tectonics is generated from mantle convection on terrestrial planets. I present continued work on a theoretical model for lithospheric shear-localization and plate generation through damage, grain evolution and Zener pinning in two-phase (polycrystalline) lithospheric rocks. Grain size evolves through the competition between coarsening, which drives grain-growth, with damage, which drives grain reduction. The interface between phases controls Zener pinning, which impedes grain growth. Damage to the interface enhances the Zener pinning effect, which then reduces grain-size, forcing the rheology into the grain-size-dependent diffusion creep regime. This process thus allows damage and rheological weakening to co-exist, providing a necessary shear-localizing feedback. Moreover, because pinning inhibits grain-growth it promotes shear-zone longevity and plate-boundary inheritance. This theory has been applied recently to the emergence of plate tectonics in the Archean by transient subduction and accumulation of plate boundaries over 1Gyr, as well as to rapid slab detachment and abrupt tectonic changes. New work explores the saturation of interface damage at low interface curvature (e.g., because it is associated with larger grains that take up more of the damage, and/or because interface area is reduced). This effect allows three possible equilibrium grain-sizes for a given stress; a small-grain-size high-shear state in diffusion creep, a large grain-size low shear state in dislocation creep, and an intermediate state (often near the deformation map phase-boundary). The low and high grain-size states are stable, while the intermediate one is unstable. This implies that a material deformed at a given stress can acquire two stable deformation regimes, a low- and high- shear state; these are indicative of plate-like flows, i.e, the coexistence of both slowly deforming plates and rapidly deforming plate boundaries.

Program Helps To Determine Chemical-Reaction Mechanisms

NASA Technical Reports Server (NTRS)

Bittker, D. A.; Radhakrishnan, K.

1995-01-01

General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code developed for use in solving complex, homogeneous, gas-phase, chemical-kinetics problems. Provides for efficient and accurate chemical-kinetics computations and provides for sensitivity analysis for variety of problems, including problems involving honisothermal conditions. Incorporates mathematical models for static system, steady one-dimensional inviscid flow, reaction behind incident shock wave (with boundary-layer correction), and perfectly stirred reactor. Computations of equilibrium properties performed for following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. Written in FORTRAN 77 with exception of NAMELIST extensions used for input.

Absence of morphotropic phase boundary effects in BiFeO3-PbTiO3 thin films grown via a chemical multilayer deposition method

NASA Astrophysics Data System (ADS)

Gupta, Shashaank; Bhattacharjee, Shuvrajyoti; Pandey, Dhananjai; Bansal, Vipul; Bhargava, Suresh K.; Peng, Ju Lin; Garg, Ashish

2011-07-01

We report an unusual behavior observed in (BiFeO3)1- x -(PbTiO3) x (BF- xPT) thin films prepared using a multilayer chemical solution deposition method. Films of different compositions were grown by depositing several bilayers of BF and PT precursors of varying BF and PT layer thicknesses followed by heat treatment in air. X-ray diffraction showed that samples of all compositions show mixing of two compounds resulting in a single-phase mixture, also confirmed by transmission electron microscopy. In contrast to bulk compositions, samples show a monoclinic (MA-type) structure suggesting disappearance of the morphotropic phase boundary (MPB) at x=0.30 as observed in the bulk. This is accompanied by the lack of any enhancement of the remanent polarization at the MPB, as shown by the ferroelectric measurements. Magnetic measurements showed an increase in the magnetization of the samples with increasing BF content. Significant magnetization in the samples indicates melting of spin spirals in the BF- xPT films, arising from a random distribution of iron atoms. Absence of Fe2+ ions was corroborated by X-ray photoelectron spectroscopy measurements. The results illustrate that thin film processing methodology significantly changes the structural evolution, in contrast to predictions from the equilibrium phase diagram, besides modifying the functional characteristics of the BP- xPT system dramatically.

Implementation of Radiation, Ablation, and Free Energy Minimization Modules for Coupled Simulations of Hypersonic Flow

NASA Technical Reports Server (NTRS)

Gnoffo, Peter A.; Johnston, Christopher O.; Thompson, Richard A.

2009-01-01

A description of models and boundary conditions required for coupling radiation and ablation physics to a hypersonic flow simulation is provided. Chemical equilibrium routines for varying elemental mass fraction are required in the flow solver to integrate with the equilibrium chemistry assumption employed in the ablation models. The capability also enables an equilibrium catalytic wall boundary condition in the non-ablating case. The paper focuses on numerical implementation issues using FIRE II, Mars return, and Apollo 4 applications to provide context for discussion. Variable relaxation factors applied to the Jacobian elements of partial equilibrium relations required for convergence are defined. Challenges of strong radiation coupling in a shock capturing algorithm are addressed. Results are presented to show how the current suite of models responds to a wide variety of conditions involving coupled radiation and ablation.

Analysis of three-phase equilibrium conditions for methane hydrate by isometric-isothermal molecular dynamics simulations.

PubMed

Yuhara, Daisuke; Brumby, Paul E; Wu, David T; Sum, Amadeu K; Yasuoka, Kenji

2018-05-14

To develop prediction methods of three-phase equilibrium (coexistence) conditions of methane hydrate by molecular simulations, we examined the use of NVT (isometric-isothermal) molecular dynamics (MD) simulations. NVT MD simulations of coexisting solid hydrate, liquid water, and vapor methane phases were performed at four different temperatures, namely, 285, 290, 295, and 300 K. NVT simulations do not require complex pressure control schemes in multi-phase systems, and the growth or dissociation of the hydrate phase can lead to significant pressure changes in the approach toward equilibrium conditions. We found that the calculated equilibrium pressures tended to be higher than those reported by previous NPT (isobaric-isothermal) simulation studies using the same water model. The deviations of equilibrium conditions from previous simulation studies are mainly attributable to the employed calculation methods of pressure and Lennard-Jones interactions. We monitored the pressure in the methane phase, far from the interfaces with other phases, and confirmed that it was higher than the total pressure of the system calculated by previous studies. This fact clearly highlights the difficulties associated with the pressure calculation and control for multi-phase systems. The treatment of Lennard-Jones interactions without tail corrections in MD simulations also contributes to the overestimation of equilibrium pressure. Although improvements are still required to obtain accurate equilibrium conditions, NVT MD simulations exhibit potential for the prediction of equilibrium conditions of multi-phase systems.

Analysis of three-phase equilibrium conditions for methane hydrate by isometric-isothermal molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Yuhara, Daisuke; Brumby, Paul E.; Wu, David T.; Sum, Amadeu K.; Yasuoka, Kenji

2018-05-01

To develop prediction methods of three-phase equilibrium (coexistence) conditions of methane hydrate by molecular simulations, we examined the use of NVT (isometric-isothermal) molecular dynamics (MD) simulations. NVT MD simulations of coexisting solid hydrate, liquid water, and vapor methane phases were performed at four different temperatures, namely, 285, 290, 295, and 300 K. NVT simulations do not require complex pressure control schemes in multi-phase systems, and the growth or dissociation of the hydrate phase can lead to significant pressure changes in the approach toward equilibrium conditions. We found that the calculated equilibrium pressures tended to be higher than those reported by previous NPT (isobaric-isothermal) simulation studies using the same water model. The deviations of equilibrium conditions from previous simulation studies are mainly attributable to the employed calculation methods of pressure and Lennard-Jones interactions. We monitored the pressure in the methane phase, far from the interfaces with other phases, and confirmed that it was higher than the total pressure of the system calculated by previous studies. This fact clearly highlights the difficulties associated with the pressure calculation and control for multi-phase systems. The treatment of Lennard-Jones interactions without tail corrections in MD simulations also contributes to the overestimation of equilibrium pressure. Although improvements are still required to obtain accurate equilibrium conditions, NVT MD simulations exhibit potential for the prediction of equilibrium conditions of multi-phase systems.

Study of sorption-retarded U(VI) diffusion in Hanford silt/clay material.

PubMed

Bai, Jing; Liu, Chongxuan; Ball, William P

2009-10-15

A diffusion cell method was applied to measure the effective pore diffusion coefficient (Dp) for U(VI) under strictly controlled chemical conditions in a silt/clay sediment from the U.S. Department of Energy Hanford site, WA. "Inward-flux" diffusion studies were conducted in which [U(VI)] in both aqueous and solid phases was measured as a function of distance in the diffusion cell under conditions of constant concentration at the cell boundaries. A sequential extraction method was developed to measure sorbed contaminant U(VI) in the solid phase containing extractable background U(VI). The effect of sorption kinetics on U(VI) interparticle diffusion was evaluated by comparing sorption-retarded diffusion models with sorption described either as equilibrium or intraparticle diffusion-limited processes. Both experimental and modeling results indicated that (1) a single pore diffusion coefficient can simulate the diffusion of total aqueous U(VI), and (2) the local equilibrium assumption (LEA) is appropriate for modeling sorption-retarded diffusion under the given experimental conditions. Dp of 1.6-1.7 x 10(-6) cm2/s was estimated in aqueous solution at pH 8.0 and saturated with respect to calcite, as relevant to some subsurface regions of the Hanford site.

Non-equilibrium relaxation in a stochastic lattice Lotka-Volterra model

NASA Astrophysics Data System (ADS)

Chen, Sheng; Täuber, Uwe C.

2016-04-01

We employ Monte Carlo simulations to study a stochastic Lotka-Volterra model on a two-dimensional square lattice with periodic boundary conditions. If the (local) prey carrying capacity is finite, there exists an extinction threshold for the predator population that separates a stable active two-species coexistence phase from an inactive state wherein only prey survive. Holding all other rates fixed, we investigate the non-equilibrium relaxation of the predator density in the vicinity of the critical predation rate. As expected, we observe critical slowing-down, i.e., a power law dependence of the relaxation time on the predation rate, and algebraic decay of the predator density at the extinction critical point. The numerically determined critical exponents are in accord with the established values of the directed percolation universality class. Following a sudden predation rate change to its critical value, one finds critical aging for the predator density autocorrelation function that is also governed by universal scaling exponents. This aging scaling signature of the active-to-absorbing state phase transition emerges at significantly earlier times than the stationary critical power laws, and could thus serve as an advanced indicator of the (predator) population’s proximity to its extinction threshold.

A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics

NASA Astrophysics Data System (ADS)

Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J. Andrew

2015-12-01

Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson-Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum-Chandler-Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods.

A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.

PubMed

Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J Andrew

2015-12-28

Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson-Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum-Chandler-Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods.

A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson–Boltzmann electrostatics

PubMed Central

Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J. Andrew

2015-01-01

Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson–Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum–Chandler–Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods. PMID:26723595

Multi-region approach to free-boundary three-dimensional tokamak equilibria and resistive wall instabilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ferraro, N. M.; Jardin, S. C.; Lao, L. L.

Free-boundary 3D tokamak equilibria and resistive wall instabilities are calculated using a new resistive wall model in the two-fluid M3D-C1 code. In this model, the resistive wall and surround- ing vacuum region are included within the computational domain. Our implementation contrasts with the method typically used in fluid codes in which the resistive wall is treated as a boundary condition on the computational domain boundary and has the advantage of maintaining purely local coupling of mesh elements. We use this new capability to simulate perturbed, free-boundary non- axisymmetric equilibria; the linear evolution of resistive wall modes; and the linear andmore » nonlinear evolution of axisymmetric vertical displacement events (VDEs). Calculated growth rates for a resistive wall mode with arbitrary wall thickness are shown to agree well with the analytic theory. Equilibrium and VDE calculations are performed in diverted tokamak geometry, at physically real- istic values of dissipation, and with resistive walls of finite width. Simulations of a VDE disruption extend into the current-quench phase, in which the plasma becomes limited by the first wall, and strong currents are observed to flow in the wall, in the SOL, and from the plasma to the wall.« less

Multi-region approach to free-boundary three-dimensional tokamak equilibria and resistive wall instabilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ferraro, N. M., E-mail: nferraro@pppl.gov; Lao, L. L.; Jardin, S. C.

Free-boundary 3D tokamak equilibria and resistive wall instabilities are calculated using a new resistive wall model in the two-fluid M3D-C1 code. In this model, the resistive wall and surrounding vacuum region are included within the computational domain. This implementation contrasts with the method typically used in fluid codes in which the resistive wall is treated as a boundary condition on the computational domain boundary and has the advantage of maintaining purely local coupling of mesh elements. This new capability is used to simulate perturbed, free-boundary non-axisymmetric equilibria; the linear evolution of resistive wall modes; and the linear and nonlinear evolutionmore » of axisymmetric vertical displacement events (VDEs). Calculated growth rates for a resistive wall mode with arbitrary wall thickness are shown to agree well with the analytic theory. Equilibrium and VDE calculations are performed in diverted tokamak geometry, at physically realistic values of dissipation, and with resistive walls of finite width. Simulations of a VDE disruption extend into the current-quench phase, in which the plasma becomes limited by the first wall, and strong currents are observed to flow in the wall, in the SOL, and from the plasma to the wall.« less

Multi-region approach to free-boundary three-dimensional tokamak equilibria and resistive wall instabilities

DOE PAGES

Ferraro, N. M.; Jardin, S. C.; Lao, L. L.; ...

2016-05-20

Free-boundary 3D tokamak equilibria and resistive wall instabilities are calculated using a new resistive wall model in the two-fluid M3D-C1 code. In this model, the resistive wall and surround- ing vacuum region are included within the computational domain. Our implementation contrasts with the method typically used in fluid codes in which the resistive wall is treated as a boundary condition on the computational domain boundary and has the advantage of maintaining purely local coupling of mesh elements. We use this new capability to simulate perturbed, free-boundary non- axisymmetric equilibria; the linear evolution of resistive wall modes; and the linear andmore » nonlinear evolution of axisymmetric vertical displacement events (VDEs). Calculated growth rates for a resistive wall mode with arbitrary wall thickness are shown to agree well with the analytic theory. Equilibrium and VDE calculations are performed in diverted tokamak geometry, at physically real- istic values of dissipation, and with resistive walls of finite width. Simulations of a VDE disruption extend into the current-quench phase, in which the plasma becomes limited by the first wall, and strong currents are observed to flow in the wall, in the SOL, and from the plasma to the wall.« less

Laminar or turbulent boundary-layer flows of perfect gases or reacting gas mixtures in chemical equilibrium

NASA Technical Reports Server (NTRS)

Anderson, E. C.; Lewis, C. H.

1971-01-01

Turbulent boundary layer flows of non-reacting gases are predicted for both interal (nozzle) and external flows. Effects of favorable pressure gradients on two eddy viscosity models were studied in rocket and hypervelocity wind tunnel flows. Nozzle flows of equilibrium air with stagnation temperatures up to 10,000 K were computed. Predictions of equilibrium nitrogen flows through hypervelocity nozzles were compared with experimental data. A slender spherically blunted cone was studied at 70,000 ft altitude and 19,000 ft/sec. in the earth's atmosphere. Comparisons with available experimental data showed good agreement. A computer program was developed and fully documented during this investigation for use by interested individuals.

Dehydration kinetics and thermochemistry of selected hydrous phases, and simulated gas release pattern in carbonaceous chondrites

NASA Technical Reports Server (NTRS)

Bose, Kunal; Ganguly, J.

1992-01-01

As part of our continued program of study on the volatile bearing phases and volatile resource potential of carbonaceous chondrite, results of our experimental studies on the dehydration kinetics of talc as a function of temperature and grain size (50 to 0.5 microns), equilibrium dehydration boundary of talc to 40 kbars, calorimetric study of enthalpy of formation of both natural and synthetic talc as a function of grain size, and preliminary results on the dehydration kinetics of epsomite are reported. In addition, theoretical calculations on the gas release pattern of Murchison meteorite, which is a C2(CM) carbonaceous chondrite, were performed. The kinetic study of talc leads to a dehydration rate constant for 40-50 microns size fraction of k = (3.23 x 10(exp 4))exp(-Q/RT)/min with the activation energy Q = 376 (plus or minus 20) kJ/mole. The dehydration rate was found to increase somewhat with decreasing grain size. The enthalpy of formation of talc from elements was measured to be -5896(10) kJ/mol. There was no measurable effect of grain size on the enthalpy beyond the limits of precision of the calorimetric studies. Also the calorimetric enthalpy of both synthetic and natural talc was found to be essentially the same, within the precision of measurements, although the natural talc had a slightly larger field of stability in our phase equilibrium studies. The high pressure experimental data the dehydration equilibrium of talc (talc = enstatite + coesite + H2O) is in strong disagreement with that calculated from the available thermochemical data, which were constrained to fit the low pressure experimental results. The calculated gas release pattern of Murchison meteorite were in reasonable agreement with that determined by stepwise heating in a gas chromatograph.

Cavitation in liquid cryogens. 2: Hydrofoil

NASA Technical Reports Server (NTRS)

Hord, J.

1973-01-01

Boundary layer principles, along with two-phase concepts, are used to improve existing correlative theory for developed cavity data. Details concerning cavity instrumentation, data analysis, correlative techniques, and experimental and theoretical aspects of a cavitating hydrofoil are given. Both desinent and thermodynamic data, using liquid hydrogen and liquid nitrogen, are reported. The thermodynamic data indicated that stable thermodynamic equilibrium exists throughout the vaporous cryogen cavities. The improved correlative formulas were used to evaluate these data. A new correlating parameter based on consideration of mass limiting two-phase flow flux across the cavity interface, is proposed. This correlating parameter appears attractive for future correlative and predictive applications. Agreement between theory and experiment is discussed, and directions for future analysis are suggested. The front half of the cavities, developed on the hydrofoil, may be considered as parabolically shaped.

High-Performance Nanocomposites Designed for Radiation Shielding in Space and an Application of GIS for Analyzing Nanopowder Dispersion in Polymer Matrixes

NASA Astrophysics Data System (ADS)

Auslander, Joseph Simcha

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Time-Resolved Magneto-Optical Imaging of Superconducting YBCO Thin Films in the High-Frequency AC Current Regime

NASA Astrophysics Data System (ADS)

Frey, Alexander

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Use of Remote Sensing to Identify Essential Habitat for Aeschynomene virginica (L.) BSP, a Threatened Tidal Freshwater Wetland Plant

NASA Astrophysics Data System (ADS)

Mountz, Elizabeth M.

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Silver-Polyimide Nanocomposite Films: Single-Stage Synthesis and Analysis of Metalized Partially-Fluorinated Polyimide BTDA/4-BDAF Prepared from Silver(I) Complexes

NASA Astrophysics Data System (ADS)

Abelard, Joshua Erold Robert

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Multifunctional Polymer Synthesis and Incorporation of Gadolinium Compounds and Modified Tungsten Nanoparticles for Improvement of Radiation Shielding for use in Outer Space

NASA Astrophysics Data System (ADS)

Harbert, Emily Grace

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Effect of organic matter on CO(2) hydrate phase equilibrium in phyllosilicate suspensions.

PubMed

Park, Taehyung; Kyung, Daeseung; Lee, Woojin

2014-06-17

In this study, we examined various CO2 hydrate phase equilibria under diverse, heterogeneous conditions, to provide basic knowledge for successful ocean CO2 sequestration in offshore marine sediments. We investigated the effect of geochemical factors on CO2 hydrate phase equilibrium. The three-phase (liquid-hydrate-vapor) equilibrium of CO2 hydrate in the presence of (i) organic matter (glycine, glucose, and urea), (ii) phyllosilicates [illite, kaolinite, and Na-montmorillonite (Na-MMT)], and (iii) mixtures of them was measured in the ranges of 274.5-277.0 K and 14-22 bar. Organic matter inhibited the phase equilibrium of CO2 hydrate by association with water molecules. The inhibition effect decreased in the order: urea < glycine < glucose. Illite and kaolinite (unexpandable clays) barely affected the CO2 hydrate phase equilibrium, while Na-MMT (expandable clay) affected the phase equilibrium because of its interlayer cations. The CO2 hydrate equilibrium conditions, in the illite and kaolinite suspensions with organic matter, were very similar to those in the aqueous organic matter solutions. However, the equilibrium condition in the Na-MMT suspension with organic matter changed because of reduction of its inhibition effect by intercalated organic matter associated with cations in the Na-MMT interlayer.

Thermodynamic properties of small aggregates of rare-gas atoms

NASA Technical Reports Server (NTRS)

Etters, R. D.; Kaelberer, J.

1975-01-01

The present work reports on the equilibrium thermodynamic properties of small clusters of xenon, krypton, and argon atoms, determined from a biased random-walk Monte Carlo procedure. Cluster sizes ranged from 3 to 13 atoms. Each cluster was found to have an abrupt liquid-gas phase transition at a temperature much less than for the bulk material. An abrupt solid-liquid transition is observed for thirteen- and eleven-particle clusters. For cluster sizes smaller than 11, a gradual transition from solid to liquid occurred over a fairly broad range of temperatures. Distribution of number of bond lengths as a function of bond length was calculated for several systems at various temperatures. The effects of box boundary conditions are discussed. Results show the importance of a correct description of boundary conditions. A surprising result is the slow rate at which system properties approach bulk behavior as cluster size is increased.

Evaporation from soils subjected to natural boundary conditions at the land-atmospheric interface

NASA Astrophysics Data System (ADS)

Smits, K.; Illngasekare, T.; Ngo, V.; Cihan, A.

2012-04-01

Bare soil evaporation is a key process for water exchange between the land and the atmosphere and an important component of the water balance in semiarid and arid regions. However, there is no agreement on the best methodology to determine evaporation under different boundary conditions at the land surface. This becomes critical in developing models that couples land to the atmosphere. Because it is difficult to measure evaporation from soil, with the exception of using lysimeters, numerous formulations have been proposed to establish a relationship between the rate of evaporation and soil moisture and/or soil temperature and thermal properties. Different formulations vary in how they partition available energy. A need exists to systematically compare existing methods to experimental data under highly controlled conditions not achievable in the field. The goal of this work is to perform controlled experiments under transient conditions of soil moisture, temperature and wind at the land/atmospheric interface to test different conceptual and mathematical formulations for the soil surface boundary conditions to develop appropriate numerical models to be used in simulations. In this study, to better understand the coupled water-vapor-heat flow processes in the shallow subsurface near the land surface, we modified a previously developed theory by Smits et al. [2011] that allows non-equilibrium liquid/gas phase change with gas phase vapor diffusion to better account for dry soil conditions. The model did not implement fitting parameters such as a vapor enhancement factor that is commonly introduced into the vapor diffusion coefficient as an arbitrary multiplication factor. In order to experimentally test the numerical formulations/code, we performed a two-dimensional physical model experiment under varying boundary conditions using test sand for which the hydraulic and thermal properties were well characterized. Precision data under well-controlled transient heat and wind boundary conditions was generated and results from numerical simulations were compared with experimental data. Results demonstrate that the boundary condition approaches varied in their ability to capture stage 1- and stage 2- evaporation. Results also demonstrated the importance of properly characterizing soil thermal properties and accounting for dry soil conditions. The contribution of film flow to hydraulic conductivity for the layer above the drying front is dominant compared to that of capillary flow, demonstrating the importance of including film flow in modeling efforts for dry soils, especially for fine grained soils. Comparisons of different formulations of the surface boundary condition validate the need for joint evaluation of heat and mass transfer for better modeling accuracy. This knowledge is applicable to many current hydrologic and environmental problems to include climate modeling and the simulation of contaminant transport and volatilization in the shallow subsurface. Smits, K. M., A. Cihan, T. Sakaki, and T. H. Illangasekare (2011). Evaporation from soils under thermal boundary conditions: Experimental and modeling investigation to compare equilibrium- and nonequilibrium-based approaches, Water Resour. Res., 47, W05540, doi:10.1029/2010WR009533.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sung, Z. -H.; Wang, M.; Polyanskii, A. A.

This study shows that low angle grain boundaries (LAGBs) can be created by small 5% strains in high purity (RRR ≥ 200) SRF-grade single crystalline niobium (Nb) and that these boundaries act as hydrogen traps as indicated by the distribution of niobium hydrides (Nb 1-xH x). Nb 1-xH x is detrimental to superconducting radio frequency (SRF) Nb cavities due to its normal conducting properties at cavity operating temperatures. By designing a single crystal tensile sample extracted from a large grain (>5 cm) Nb ingot slice for preferred slip on one slip plane, LAGBs and dense dislocation boundaries developed. With chemicalmore » surface treatments following standard SRF cavity fabrication practice, Nb1-xHx phases were densely precipitated at the LAGBs upon cryogenic cooling (8-10 K/min). Micro-crystallographic analysis confirmed heterogeneous hydride precipitation, which included significant hydrogen atom accumulation in LAGBs. Magneto-optical imaging (MOI) analysis showed that these sites can then act as sites for both premature flux penetration and eventually flux trapping. However, this hydrogen related degradation at LAGBs did not completely disappear even after a 800 °C/2hrs anneal typically used for hydrogen removal in SRF Nb cavities. These findings suggest that hydride precipitation at a LAGB is facilitated by a non-equilibrium concentration of vacancy-hydrogen (H) complexes aided by mechanical deformation and the hydride phase interferes with the recovery process under 800°C annealing.« less

Stokes-Einstein relation for pure simple fluids.

PubMed

Cappelezzo, M; Capellari, C A; Pezzin, S H; Coelho, L A F

2007-06-14

The authors employed the equilibrium molecular dynamics technique to calculate the self-diffusion coefficient and the shear viscosity for simple fluids that obey the Lennard-Jones 6-12 potential in order to investigate the validity of the Stokes-Einstein (SE) relation for pure simple fluids. They performed calculations in a broad range of density and temperature in order to test the SE relation. The main goal of this work is to exactly calculate the constant, here denominated by alpha, present in the SE relation. Also, a modified SE relation where a fluid density is raised to a power in the usual expression is compared to the classical expression. According to the authors' simulations slip boundary conditions (alpha=4) can be satisfied in some state points. An intermediate value of alpha=5 was found in some regions of the phase diagram confirming the mode coupling theory. In addition depending on the phase diagram point and the definition of hydrodynamics radius, stick boundary condition (alpha=6) can be reproduced. The authors investigated the role of the hydrodynamic radius in the SE relation using three different definitions. The authors also present calculations for alpha in a hard-sphere system showing that the slip boundary conditions hold at very high density. They discuss possible explanations for their results and the role of the hydrodynamic radius for different definitions in the SE relation.

CO2 convective dissolution controlled by temporal changes in free-phase CO2 properties

NASA Astrophysics Data System (ADS)

Jafari Raad, S. M.; Emami-Meybodi, H.; Hassanzadeh, H.

2017-12-01

Understanding the factors that control CO2 convective dissolution, which is one of the permanent trapping mechanisms, in the deep saline aquifer is crucial in the long-term fate of the injected CO2. The present study investigates the effects of temporal changes in the solubility of CO2 at the free-phase CO2/brine interface on the onset of natural convection and the subsequent convective mixing by conducting linear stability analyses (LSA) and direct numerical simulations (DNS). A time-dependent concentration boundary is considered for the free-phase CO2/brine interface where the CO2 concentration first decreases with the time and then remains constant. The LSA results show that the temporal variation in the concentration increases the onset of natural convection up to two orders of magnitude. In addition, the critical Rayleigh number significantly increases as CO2 concentration decreases. In other words, size and pressure of the injected CO2 affect the commencement of convective mixing. Based on LSA results, several scaling relations are proposed to correlate critical Rayleigh number, critical time, and its corresponding wavenumbers with time-dependent boundary's parameters, such as concentration decline rate and equilibrium concentration ratio. The DNS results reveal that the convective fingering patterns are significantly influenced by the variation of CO2 concentration at the interface. These findings improve our understanding of CO2 solubility trapping and are particularly important in estimation of potential storage capacity, risk assessment, and storage sites characterization and screening. Keywords: CO2 sequestration; natural convection; solubility trapping; time-dependent boundary condition; numerical simulation; stability analysis

Investigation of permeability effect on slip velocity and temperature jump boundary conditions for FMWNT/Water nanofluid flow and heat transfer inside a microchannel filled by a porous media

NASA Astrophysics Data System (ADS)

Nojoomizadeh, Mehdi; D'Orazio, Annunziata; Karimipour, Arash; Afrand, Masoud; Goodarzi, Marjan

2018-03-01

The fluid flow and heat transfer of a nanofluid is numerically examined in a two dimensional microchannel filled by a porous media. Present nanofluid consists of the functionalized multi-walled carbon nanotubes suspended in water which are enough stable through the base fluid. The homogenous mixture is in the thermal equilibrium which means provide a single phase substance. The porous media is considered as a Darcy- Forchheimer model. Moreover the slip velocity and temperature jump boundary conditions are assumed on the microchannel horizontal sides which mean the influences of permeability and porosity values on theses boundary conditions are presented for the first time at present work. To do this, the wide range of thermo physical parameters are examined as like Da = 0.1 to 0.001, Re = 10,100, dimensionless slip coefficient from 0.001 to 0.1 at different mass fraction of nanoparticles. It is observed that less Darcy number leads to more local Nusselt number and also applying the porous medium corresponds to higher slip velocity.

Kinetic Monte Carlo Simulations of Rod Eutectics and the Surface Roughening Transition in Binary Alloys

NASA Technical Reports Server (NTRS)

Bentz, Daniel N.; Betush, William; Jackson, Kenneth A.

2003-01-01

In this paper we report on two related topics: Kinetic Monte Carlo simulations of the steady state growth of rod eutectics from the melt, and a study of the surface roughness of binary alloys. We have implemented a three dimensional kinetic Monte Carlo (kMC) simulation with diffusion by pair exchange only in the liquid phase. Entropies of fusion are first chosen to fit the surface roughness of the pure materials, and the bond energies are derived from the equilibrium phase diagram, by treating the solid and liquid as regular and ideal solutions respectively. A simple cubic lattice oriented in the {100} direction is used. Growth of the rods is initiated from columns of pure B material embedded in an A matrix, arranged in a close packed array with semi-periodic boundary conditions. The simulation cells typically have dimensions of 50 by 87 by 200 unit cells. Steady state growth is compliant with the Jackson-Hunt model. In the kMC simulations, using the spin-one Ising model, growth of each phase is faceted or nonfaceted phases depending on the entropy of fusion. There have been many studies of the surface roughening transition in single component systems, but none for binary alloy systems. The location of the surface roughening transition for the phases of a eutectic alloy determines whether the eutectic morphology will be regular or irregular. We have conducted a study of surface roughness on the spin-one Ising Model with diffusion using kMC. The surface roughness was found to scale with the melting temperature of the alloy as given by the liquidus line on the equilibrium phase diagram. The density of missing lateral bonds at the surface was used as a measure of surface roughness.

Disturbance, scale, and boundary in wilderness management

Treesearch

Peter S. White; Jonathan Harrod; Joan L. Walker; Anke Jentsch

2000-01-01

Natural disturbances are critical to wilderness management. This paper reviews recent research on natural disturbance and addresses the problem of managing for disturbances in a world of human-imposed scales and boundaries. The dominant scale issue in disturbance management is the question of patch dynamic equilibrium. The dominant boundary issue in disturbance...

Disturbance, Scale, and Boundary in Wilderness Management

Treesearch

Peter S. White; Jonathan Harrod; Joan L. Walker; Anke Jentsch

2000-01-01

Natural disturbances are critical to wilderness management. This paper reviews recent research on natural disturbance and addresses the problem of managing for disturbances in a world of human-imposed scales and boundaries. The dominant scale issue in disturbance management is the question of patch dynamic equilibrium. The dominant boundary issue in disturbance...

Far-from-equilibrium bidirectional transport system with constrained entrances competing for pool of limited resources

NASA Astrophysics Data System (ADS)

Verma, Atul Kumar; Sharma, Natasha; Gupta, Arvind Kumar

2018-02-01

Motivated by the wide occurrence of limited resources in many real-life systems, we investigate two-lane totally asymmetric simple exclusion process with constrained entrances under finite supply of particles. We analyze the system within the framework of mean-field theory and examine various complex phenomena, including phase separation, phase transition, and symmetry breaking. Based on the theoretical analysis, we analytically derive the phase boundaries for various symmetric as well as asymmetric phases. It has been observed that the symmetry-breaking phenomenon initiates even for very small number of particles in the system. The phases with broken symmetry originates as shock-low density phase under limited resources, which is in contrast to the scenario with infinite number of particles. As expected, the symmetry breaking continues to persist even for higher values of system particles. Seven stationary phases are observed, with three of them exhibiting symmetry-breaking phenomena. The critical values of a total number of system particles, beyond which various symmetrical and asymmetrical phases appear and disappear are identified. Theoretical outcomes are supported by extensive Monte Carlo simulations. Finally, the size-scaling effect and symmetry-breaking phenomenon on the simulation results have also been examined based on particle density histograms.

Electrochemical and Phase Stability Studies of Cathode Materials for Solid Oxide Fuel Cells

NASA Astrophysics Data System (ADS)

Duffy, Patrick K.

Growing energy and climate concerns in the United States and across the world demand improvements in energy efficiency, conservation, and renewability. Solid oxide fuel cells (SOFCs) are highly efficient devices that electrochemically convert the chemical energy of a fuel to electricity. These devices can operate on natural gas as a fuel, enabling the use of existing infrastructure with significantly higher efficiency compared to conventional natural gas power plants. However, expensive system components and durability issues prevent SOFCs from being cost-competitive with current power plants. This work focused on the search for new SOFC materials that provide increased performance at reduced operating temperatures. Both electrochemical performance and thermodynamic stability between various layers are important factors for creating SOFCs with good long-term performance, and both were investigated in this work, making extensive use of AC impedance spectroscopy and X-ray diffraction. A novel method used to rapidly characterize the electrochemical performance of electrode materials was developed. A hemispherical electrolyte probe pressed into the flat surface of a dense electrode pellet created a circular interface. Impedance spectroscopy measured the polarization resistance associated with the electrode reaction at the interface, along with the resistance of the electrolyte probe, from which the size of the contact was determined. The polarization resistance was normalized by the triple phase boundary (TPB) length to calculate the TPB linear-specific resistance of electronic conductor electrodes. For mixed ionic-electronic conductor (MIEC) electrodes, the polarization resistance was normalized by the contact area to estimate the area-specific surface resistance. Both normalized resistances were found to underestimate literature values by a consistent factor of 3. The method is shown to have good potential for the rapid screening and ranking of potential SOFC electrode materials. Details of thermodynamic equilibrium were also refined in the LaO1.5-Ga1.5-NiO quasi-ternary phase diagram. Solubility limits of the Lan+1NinO3n+1 Ruddlesden-Popper series of phases and LaGaO3 were determined using conventional phase analysis and the disappearing phase method. For the first time, La 3Ni2O7 was found to be stabilized over a small compositional range by the substitution of gallium for nickel. The compositional details of phase relationships involving LaGaO3 were also determined using the disappearing phase method by locating the vertex location of triphasic regions. Equilibrium between LaGaO3 and La4Ni3 O10 was confirmed, albeit at substantial levels of nickel in LaGaO3 and gallium in La4Ni3O10, both of which are detrimental to device performance. No equilibrium was observed between LaGaO3 and the other Lan+1NinO 3n+1 phases. Equilibrium between LaGaO3 and NiO was also confirmed. Additionally, saturating NiO with gallium was found to minimize the amount of nickel in LaGaO3, with an equilibrium concentration of only 7% of the gallium replaced by nickel in the latter.

Phase relations and adiabats in boiling seafloor geothermal systems

USGS Publications Warehouse

Bischoff, J.L.; Pitzer, Kenneth S.

1985-01-01

Observations of large salinity variations and vent temperatures in the range of 380-400??C suggest that boiling or two-phase separation may be occurring in some seafloor geothermal systems. Consideration of flow rates and the relatively small differences in density between vapors and liquids at the supercritical pressures at depth in these systems suggests that boiling is occurring under closed-system conditions. Salinity and temperature of boiling vents can be used to estimate the pressure-temperature point in the subsurface at which liquid seawater first reached the two-phase boundary. Data are reviewed to construct phase diagrams of coexisting brines and vapors in the two-phase region at pressures corresponding to those of the seafloor geothermal systems. A method is developed for calculating the enthalpy and entropy of the coexisting mixtures, and results are used to construct adiabats from the seafloor to the P-T two-phase boundary. Results for seafloor vents discharging at 2300 m below sea level indicate that a 385??C vent is composed of a brine (7% NaCl equivalent) in equilibrium with a vapor (0.1% NaCl). Brine constitutes 45% by weight of the mixture, and the fluid first boiled at approximately 1 km below the seafloor at 415??C, 330 bar. A 400??C vent is primarily vapor (88 wt.%, 0.044% NaCl) with a small amount of brine (26% NaCl) and first boiled at 2.9 km below the seafloor at 500??C, 520 bar. These results show that adiabatic decompression in the two-phase region results in dramatic cooling of the fluid mixture when there is a large fraction of vapor. ?? 1985.

Critical conditions for the buoyancy-driven detachment of a wall-bound pendant drop

NASA Astrophysics Data System (ADS)

Lamorgese, A.; Mauri, R.

2016-03-01

We investigate numerically the critical conditions for detachment of an isolated, wall-bound emulsion droplet acted upon by surface tension and wall-normal buoyancy forces alone. To that end, we present a simple extension of a diffuse-interface model for partially miscible binary mixtures that was previously employed for simulating several two-phase flow phenomena far and near the critical point [A. G. Lamorgese et al. "Phase-field approach to multiphase flow modeling," Milan J. Math. 79(2), 597-642 (2011)] to allow for static contact angles other than 90°. We use the same formulation of the Cahn boundary condition as first proposed by Jacqmin ["Contact-line dynamics of a diffuse fluid interface," J. Fluid Mech. 402, 57-88 (2000)], which accommodates a cubic (Hermite) interpolation of surface tensions between the wall and each phase at equilibrium. We show that this model can be successfully employed for simulating three-phase contact line problems in stable emulsions with nearly immiscible components. We also show a numerical determination of critical Bond numbers as a function of static contact angle by phase-field simulation.

Effect of organic matters on CO2 hydrate phase equilibrium conditions in Na-montmorillonite clay

NASA Astrophysics Data System (ADS)

Park, T.; Kyung, D.; Lee, W.

2013-12-01

Formation of gas hydrates provides an attractive idea for storing greenhouse gases in a long-term stable geological formation. Since the phase equilibrium conditions of gas hydrates indicate the stability of hydrates, estimation of the phase equilibrium conditions of gas hydrates in marine geological conditions is necessary. In this study, we have identified the effects of organic matters (glycine, glucose, and urea) and solid surface (montmorillonite (MMT)) on the three-phase (liquid-hydrate-vapor) equilibrium conditions of CO2 hydrate. CO2 phase equilibrium experiments were conducted using 0.5mol% organic matter solutions with and without 10g soil mineral were experimentally conducted. Addition of organic matters shifted the phase equilibrium conditions of CO2 hydrate to the higher pressure or lower pressure region because of higher competition of water molecules due to the dissolved organic matters. Presence of MMT also leaded to the higher equilibrium pressure due to the interaction of cations with water molecules. By addition of organic matters to the clay suspension, the hydrate phase equilibrium conditions were less inhibited compared to those of MMT and organic matters independently. The diminished magnitudes by addition of organic matters to the clay suspension (MMT > MMT+urea > MMT+glycine > MMT+glucose > DIW) were different to the order of inhibition degree without MMT (Glucose > glycine > urea > DIW). X-ray diffraction (XRD), scanning electron microscope (SEM), and ion chromatography (IC) analysis were conducted to support the hypothesis that the organic matters interact with cations in MMT interlayer space, and leads to the less inhibition of phase equilibrium conditions. The present study provides basic information for the formation and dissociation of CO2 hydrates in the geological formation when sequestering CO2 as a form of CO2 hydrate.

Measurements and Modeling of the Mean and Turbulent Flow Structure in High-Speed Rough-Wall Non-Equilibrium Boundary Layers

DTIC Science & Technology

2010-01-25

study builds on three basic bodies of knowledge: (1) supersonic rough wall boundary layers, (2) distorted supersonic turbulent boundary layers, and...with the boundary layer turbulence . The present study showed that secondary distortions associated with such waves significantly affect the transport...38080 14. ABSTRACT The response of a supersonic high Reynolds number turbulent boundary layer flow subjected to mechanical distortions was

Group-kinetic theory and modeling of atmospheric turbulence

NASA Technical Reports Server (NTRS)

Tchen, C. M.

1989-01-01

A group kinetic method is developed for analyzing eddy transport properties and relaxation to equilibrium. The purpose is to derive the spectral structure of turbulence in incompressible and compressible media. Of particular interest are: direct and inverse cascade, boundary layer turbulence, Rossby wave turbulence, two phase turbulence; compressible turbulence, and soliton turbulence. Soliton turbulence can be found in large scale turbulence, turbulence connected with surface gravity waves and nonlinear propagation of acoustical and optical waves. By letting the pressure gradient represent the elementary interaction among fluid elements and by raising the Navier-Stokes equation to higher dimensionality, the master equation was obtained for the description of the microdynamical state of turbulence.

A Class of Solvable Stopping Games

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alvarez, Luis H. R.

We consider a class of Dynkin games in the case where the underlying process evolves according to a one-dimensional but otherwise general diffusion. We establish general conditions under which both the value and the saddle point equilibrium exist and under which the exercise boundaries characterizing the saddle point strategy can be explicitly characterized in terms of a pair of standard first order necessary conditions for optimality. We also analyze those cases where an extremal pair of boundaries exists and investigate the overall impact of increased volatility on the equilibrium stopping strategies and their values.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Jeong

The research program reported here is focused on critical issues that represent conspicuous gaps in current understanding of rapid solidification, limiting our ability to predict and control microstructural evolution (i.e. morphological dynamics and microsegregation) at high undercooling, where conditions depart significantly from local equilibrium. More specifically, through careful application of phase-field modeling, using appropriate thin-interface and anti-trapping corrections and addressing important details such as transient effects and a velocity-dependent (i.e. adaptive) numerics, the current analysis provides a reasonable simulation-based picture of non-equilibrium solute partitioning and the corresponding oscillatory dynamics associated with single-phase rapid solidification and show that this method ismore » a suitable means for a self-consistent simulation of transient behavior and operating point selection under rapid growth conditions. Moving beyond the limitations of conventional theoretical/analytical treatments of non-equilibrium solute partitioning, these results serve to substantiate recent experimental findings and analytical treatments for single-phase rapid solidification. The departure from the equilibrium solid concentration at the solid-liquid interface was often observed during rapid solidification, and the energetic associated non-equilibrium solute partitioning has been treated in detail, providing possible ranges of interface concentrations for a given growth condition. Use of these treatments for analytical description of specific single-phase dendritic and cellular operating point selection, however, requires a model for solute partitioning under a given set of growth conditions. Therefore, analytical solute trapping models which describe the chemical partitioning as a function of steady state interface velocities have been developed and widely utilized in most of the theoretical investigations of rapid solidification. However, these solute trapping models are not rigorously verified due to the difficulty in experimentally measuring under rapid growth conditions. Moreover, since these solute trapping models include kinetic parameters which are difficult to directly measure from experiments, application of the solute trapping models or the associated analytic rapid solidification model is limited. These theoretical models for steady state rapid solidification which incorporate the solute trapping models do not describe the interdependency of solute diffusion, interface kinetics, and alloy thermodynamics. The phase-field approach allows calculating, spontaneously, the non-equilibrium growth effects of alloys and the associated time-dependent growth dynamics, without making the assumptions that solute partitioning is an explicit function of velocity, as is the current convention. In the research described here, by utilizing the phase-field model in the thin-interface limit, incorporating the anti-trapping current term, more quantitatively valid interface kinetics and solute diffusion across the interface are calculated. In order to sufficiently resolve the physical length scales (i.e. interface thickness and diffusion boundary length), grid spacings are continually adjusted in calculations. The full trajectories of transient planar growth dynamics under rapid directional solidification conditions with different pulling velocities are described. As a validation of a model, the predicted steady state conditions are consistent with the analytic approach for rapid growth. It was confirmed that rapid interface dynamics exhibits the abrupt acceleration of the planar front when the effect of the non-equilibrium solute partitioning at the interface becomes signi ficant. This is consistent with the previous linear stability analysis for the non-equilibrium interface dynamics. With an appropriate growth condition, the continuous oscillation dynamics was able to be simulated using continually adjusting grid spacings. This oscillatory dynamics including instantaneous jump of interface velocities are consistent with a previous phenomenological model by and a numerical investigation, which may cause the formation of banded structures. Additionally, the selection of the steady state growth dynamics in the highly undercooled melt is demonstrated. The transition of the growth morphology, interface velocity selection, and solute trapping phenomenon with increasing melt supersaturations was described by the phase-field simulation. The tip selection for the dendritic growth was consistent with Ivantsov's function, and the non-equilibrium chemical partitioning behavior shows good qualitative agreement with the Aziz's solute trapping model even though the model parameter(V D) remains as an arbitrary constant. This work is able to show the possibility of comprehensive description of rapid alloy growth over the entire time-dependent non-equilibrium phenomenon.« less

Deviations from Equilibrium in Daytime Atmospheric Boundary Layer Turbulence arising from Nonstationary Mesoscale Forcing

NASA Astrophysics Data System (ADS)

Jayaraman, Balaji; Brasseur, James; Haupt, Sue; Lee, Jared

2016-11-01

LES of the "canonical" daytime atmospheric boundary layer (ABL) over flat topography is developed as an equilibrium ABL with steady surface heat flux, Q0 and steady unidirectional "geostrophic" wind vector Vg above a capping inversion. A strong inversion layer in daytime ABL acts as a "lid" that sharply separates 3D "microscale" ABL turbulence at the O(10) m scale from the quasi-2D "mesoscale" turbulent weather eddies (O(100) km scale). While "canonical" ABL is equilibrium, quasi-stationary and characterized statistically by the ratio of boundary layer depth (zi) to Obukhov length scale (- L) , the real mesoscale influences (Ug and Q0) that force a true daytime ABL are nonstationary at both diurnal and sub-diurnal time scales. We study the consequences of this non-stationarity on ABL dynamics by forcing ABL LES with realistic WRF simulations over flat Kansas terrain. Considering horizontal homogeneity, we relate the mesoscale and geostrophic winds, Ug and Vg, and systematically study the ABL turbulence response to non-steady variations in Q0 and Ug. We observe significant deviations from equilibrium, that manifest in many ways, such as the formation of "roll" eddies purely from changes in mesoscale wind direction that are normally associated with increased surface heat flux. Support from DOE. Compute resources from Penn State ICS.

The turbulent boundary layer on a porous plate: An experimental study of the heat transfer behavior with adverse pressure gradients

NASA Technical Reports Server (NTRS)

Blackwell, B. F.; Kays, W. M.; Moffat, R. J.

1972-01-01

An experimental investigation of the heat transfer behavior of the near equilibrium transpired turbulent boundary layer with adverse pressure gradient has been carried out. Stanton numbers were measured by an energy balance on electrically heated plates that form the bottom wall of the wind tunnel. Two adverse pressure gradients were studied. Two types of transpiration boundary conditions were investigated. The concept of an equilibrium thermal boundary layer was introduced. It was found that Stanton number as a function of enthalpy thickness Reynolds number is essentially unaffected by adverse pressure gradient with no transpiration. Shear stress, heat flux, and turbulent Prandtl number profiles were computed from mean temperature and velocity profiles. It was concluded that the turbulent Prandtl number is greater than unity in near the wall and decreases continuously to approximately 0.5 at the free stream.

A two-dimensional, TVD numerical scheme for inviscid, high Mach number flows in chemical equilibrium

NASA Technical Reports Server (NTRS)

Eberhardt, S.; Palmer, G.

1986-01-01

A new algorithm has been developed for hypervelocity flows in chemical equilibrium. Solutions have been achieved for Mach numbers up to 15 with no adverse effect on convergence. Two methods of coupling an equilibrium chemistry package have been tested, with the simpler method proving to be more robust. Improvements in boundary conditions are still required for a production-quality code.

The shear response of copper bicrystals with Σ11 symmetric and asymmetric tilt grain boundaries by molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Zhang, Liang; Lu, Cheng; Tieu, Kiet; Zhao, Xing; Pei, Linqing

2015-04-01

Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11<1 1 0> tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination along the boundary plane. A non-planar structure with dissociated intrinsic stacking faults was prevalent in Σ11 asymmetric GBs of Cu. This type of structure can significantly increase the ductility of bicrystal models under shear deformation. A grain boundary can be a source of dislocation and migrate itself at different stress levels. The intrinsic free volume involved in the grain boundary area was correlated with dislocation nucleation and GB sliding, while the dislocation nucleation mechanism can be different for a grain boundary due to its different equilibrium structures.Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11<1 1 0> tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination along the boundary plane. A non-planar structure with dissociated intrinsic stacking faults was prevalent in Σ11 asymmetric GBs of Cu. This type of structure can significantly increase the ductility of bicrystal models under shear deformation. A grain boundary can be a source of dislocation and migrate itself at different stress levels. The intrinsic free volume involved in the grain boundary area was correlated with dislocation nucleation and GB sliding, while the dislocation nucleation mechanism can be different for a grain boundary due to its different equilibrium structures. Electronic supplementary information (ESI) available: Movies show the evolution of different grain boundaries under shear deformation: S-0, S-54.74, S-70.53-A, S-70.53-B, S-90. See DOI: 10.1039/c4nr07496c

Nonequilibrium chemistry boundary layer integral matrix procedure

NASA Technical Reports Server (NTRS)

Tong, H.; Buckingham, A. C.; Morse, H. L.

1973-01-01

The development of an analytic procedure for the calculation of nonequilibrium boundary layer flows over surfaces of arbitrary catalycities is described. An existing equilibrium boundary layer integral matrix code was extended to include nonequilibrium chemistry while retaining all of the general boundary condition features built into the original code. For particular application to the pitch-plane of shuttle type vehicles, an approximate procedure was developed to estimate the nonequilibrium and nonisentropic state at the edge of the boundary layer.

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

ERIC Educational Resources Information Center

Dannhauser, Walter

1980-01-01

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

Deep-Earth Equilibration between Molten Iron and Solid Silicates

NASA Astrophysics Data System (ADS)

Brennan, M.; Zurkowski, C. C.; Chidester, B.; Campbell, A.

2017-12-01

Elemental partitioning between iron-rich metals and silicate minerals influences the properties of Earth's deep interior, and is ultimately responsible for the nature of the core-mantle boundary. These interactions between molten iron and solid silicates were influential during planetary accretion, and persist today between the mantle and liquid outer core. Here we report the results of diamond anvil cell experiments at lower mantle conditions (40 GPa, >2500 K) aimed at examining systems containing a mixture of metals (iron or Fe-16Si alloy) and silicates (peridotite). The experiments were conducted at pressure-temperature conditions above the metallic liquidus but below the silicate solidus, and the recovered samples were analyzed by FIB/SEM with EDS to record the compositions of the coexisting phases. Each sample formed a three-phase equilibrium between bridgmanite, Fe-rich metallic melt, and an oxide. In one experiment, using pure Fe, the quenched metal contained 6 weight percent O, and the coexisting oxide was ferropericlase. The second experiment, using Fe-Si alloy, was highly reducing; its metal contained 10 wt% Si, and the coexisting mineral was stishovite. The distinct mineralogies of the two experiments derived from their different starting metals. These results imply that metallic composition is an important factor in determining the products of mixed phase iron-silicate reactions. The properties of deep-Earth interfaces such as the core-mantle boundary could be strongly affected by their metallic components.

The Influence of Milling and Spark Plasma Sintering on the Microstructure and Properties of the Al7075 Alloy

PubMed Central

Málek, Přemysl; Minárik, Peter; Novák, Pavel; Průša, Filip

2018-01-01

The compact samples of an Al7075 alloy were prepared by a combination of gas atomization, high energy milling, and spark plasma sintering. The predominantly cellular morphology observed in gas atomized powder particles was completely changed by mechanical milling. The continuous-like intermetallic phases present along intercellular boundaries were destroyed; nevertheless, a small amount of Mg(Zn,Cu,Al)2 phase was observed also in the milled powder. Milling resulted in a severe plastic deformation of the material and led to a reduction of grain size from several µm into the nanocrystalline region. The combination of these microstructural characteristics resulted in abnormally high microhardness values exceeding 300 HV. Consolidation through spark plasma sintering (SPS) resulted in bulk samples with negligible porosity. The heat exposition during SPS led to precipitation of intermetallic phases from the non-equilibrium microstructure of both gas atomized and milled powders. SPS of the milled powder resulted in a recrystallization of the severely deformed structure. An ultra-fine grained structure (grain size close to 500 nm) with grains divided primarily by high-angle boundaries was formed. A simultaneous release of stored deformation energy and an increase in the grain size caused a drop of microhardness to values close to 150 HV. This value was retained even after annealing at 425 °C. PMID:29614046

Dynamical formation of a Reissner-Nordström black hole with scalar hair in a cavity

NASA Astrophysics Data System (ADS)

Sanchis-Gual, Nicolas; Degollado, Juan Carlos; Herdeiro, Carlos; Font, José A.; Montero, Pedro J.

2016-08-01

In a recent Letter [Sanchis-Gual et al., Phys. Rev. Lett. 116, 141101 (2016)], we presented numerical relativity simulations, solving the full Einstein-Maxwell-Klein-Gordon equations, of superradiantly unstable Reissner-Nordström black holes (BHs), enclosed in a cavity. Low frequency, spherical perturbations of a charged scalar field trigger this instability. The system's evolution was followed into the nonlinear regime, until it relaxed into an equilibrium configuration, found to be a hairy BH: a charged horizon in equilibrium with a scalar field condensate, whose phase is oscillating at the (final) critical frequency. Here, we investigate the impact of adding self-interactions to the scalar field. In particular, we find sufficiently large self-interactions suppress the exponential growth phase, known from linear theory, and promote a nonmonotonic behavior of the scalar field energy. Furthermore, we discuss in detail the influence of the various parameters in this model: the initial BH charge, the initial scalar perturbation, the scalar field charge, the mass, and the position of the cavity's boundary (mirror). We also investigate the "explosive" nonlinear regime previously reported to be akin to a bosenova. A mode analysis shows that the "explosions" can be interpreted as the decay into the BH of modes that exit the superradiant regime.

Prediction of U-Mo dispersion nuclear fuels with Al-Si alloy using artificial neural network

DOE Office of Scientific and Technical Information (OSTI.GOV)

Susmikanti, Mike, E-mail: mike@batan.go.id; Sulistyo, Jos, E-mail: soj@batan.go.id

2014-09-30

Dispersion nuclear fuels, consisting of U-Mo particles dispersed in an Al-Si matrix, are being developed as fuel for research reactors. The equilibrium relationship for a mixture component can be expressed in the phase diagram. It is important to analyze whether a mixture component is in equilibrium phase or another phase. The purpose of this research it is needed to built the model of the phase diagram, so the mixture component is in the stable or melting condition. Artificial neural network (ANN) is a modeling tool for processes involving multivariable non-linear relationships. The objective of the present work is to developmore » code based on artificial neural network models of system equilibrium relationship of U-Mo in Al-Si matrix. This model can be used for prediction of type of resulting mixture, and whether the point is on the equilibrium phase or in another phase region. The equilibrium model data for prediction and modeling generated from experimentally data. The artificial neural network with resilient backpropagation method was chosen to predict the dispersion of nuclear fuels U-Mo in Al-Si matrix. This developed code was built with some function in MATLAB. For simulations using ANN, the Levenberg-Marquardt method was also used for optimization. The artificial neural network is able to predict the equilibrium phase or in the phase region. The develop code based on artificial neural network models was built, for analyze equilibrium relationship of U-Mo in Al-Si matrix.« less

Radiative entropy generation in a gray absorbing, emitting, and scattering planar medium at radiative equilibrium

NASA Astrophysics Data System (ADS)

Sadeghi, Pegah; Safavinejad, Ali

2017-11-01

Radiative entropy generation through a gray absorbing, emitting, and scattering planar medium at radiative equilibrium with diffuse-gray walls is investigated. The radiative transfer equation and radiative entropy generation equations are solved using discrete ordinates method. Components of the radiative entropy generation are considered for two different boundary conditions: two walls are at a prescribed temperature and mixed boundary conditions, which one wall is at a prescribed temperature and the other is at a prescribed heat flux. The effect of wall emissivities, optical thickness, single scattering albedo, and anisotropic-scattering factor on the entropy generation is attentively investigated. The results reveal that entropy generation in the system mainly arises from irreversible radiative transfer at wall with lower temperature. Total entropy generation rate for the system with prescribed temperature at walls remarkably increases as wall emissivity increases; conversely, for system with mixed boundary conditions, total entropy generation rate slightly decreases. Furthermore, as the optical thickness increases, total entropy generation rate remarkably decreases for the system with prescribed temperature at walls; nevertheless, for the system with mixed boundary conditions, total entropy generation rate increases. The variation of single scattering albedo does not considerably affect total entropy generation rate. This parametric analysis demonstrates that the optical thickness and wall emissivities have a significant effect on the entropy generation in the system at radiative equilibrium. Considering the parameters affecting radiative entropy generation significantly, provides an opportunity to optimally design or increase overall performance and efficiency by applying entropy minimization techniques for the systems at radiative equilibrium.

Optimal control of a coupled partial and ordinary differential equations system for the assimilation of polarimetry Stokes vector measurements in tokamak free-boundary equilibrium reconstruction with application to ITER

NASA Astrophysics Data System (ADS)

Faugeras, Blaise; Blum, Jacques; Heumann, Holger; Boulbe, Cédric

2017-08-01

The modelization of polarimetry Faraday rotation measurements commonly used in tokamak plasma equilibrium reconstruction codes is an approximation to the Stokes model. This approximation is not valid for the foreseen ITER scenarios where high current and electron density plasma regimes are expected. In this work a method enabling the consistent resolution of the inverse equilibrium reconstruction problem in the framework of non-linear free-boundary equilibrium coupled to the Stokes model equation for polarimetry is provided. Using optimal control theory we derive the optimality system for this inverse problem. A sequential quadratic programming (SQP) method is proposed for its numerical resolution. Numerical experiments with noisy synthetic measurements in the ITER tokamak configuration for two test cases, the second of which is an H-mode plasma, show that the method is efficient and that the accuracy of the identification of the unknown profile functions is improved compared to the use of classical Faraday measurements.

Mapping Isobaric Aging onto the Equilibrium Phase Diagram.

PubMed

Niss, Kristine

2017-09-15

The linear volume relaxation and the nonlinear volume aging of a glass-forming liquid are measured, directly compared, and used to extract the out-of-equilibrium relaxation time. This opens a window to investigate how the relaxation time depends on temperature, structure, and volume in parts of phase space that are not accessed by the equilibrium liquid. It is found that the temperature dependence of relaxation time is non-Arrhenius even in the isostructural case-challenging the Adam-Gibbs entropy model. Based on the presented data and the idea that aging happens through quasiequilibrium states, we suggest a mapping of the out-of-equilibrium states during isobaric aging to the equilibrium phase diagram. This mapping implies the existence of isostructural lines in the equilibrium phase diagram. The relaxation time is found to depend on the bath temperature, density, and a just single structural parameter, referred to as an effective temperature.

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

NASA Astrophysics Data System (ADS)

Limmer, David T.; Chandler, David

2013-06-01

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011), 10.1063/1.3643333 and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II.

PubMed

Limmer, David T; Chandler, David

2013-06-07

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011) and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

Phase transformations in nanograin materials under high pressure and plastic shear: nanoscale mechanisms.

PubMed

Levitas, Valery I; Javanbakht, Mahdi

2014-01-07

There are two main challenges in the discovery of new high pressure phases (HPPs) and transforming this discovery into technologies: finding conditions to synthesize new HPPs and finding ways to reduce the phase transformation (PT) pressure to an economically reasonable level. Based on the results of pressure-shear experiments in the rotational diamond anvil cell (RDAC), superposition of plastic shear on high pressure is a promising way to resolve these problems. However, physical mechanisms behind these phenomena are not yet understood. Here, we elucidate generic mechanisms of coupled nucleation and evolution of dislocation and HPP structures in the nanograin material under pressure and shear utilizing the developed advanced phase field approach (PFA). Dislocations are generated at the grain boundaries and are densely piled up near them, creating a strong concentrator of the stress tensor. Averaged shear stress is essentially larger in the nanograin material due to grain boundary strengthening. This leads to the increase in the local thermodynamic driving force for PT, which allows one to significantly reduce the applied pressure. For all cases, the applied pressure is 3-20 times lower than the PT pressure and 2-12.5 times smaller than the phase equilibrium pressure. Interaction between nuclei leads sometimes to their coalescence and growth of the HPP away from stress concentrators. Plasticity plays a dual role: in addition to creating stress concentrators, it may relax stresses at other concentrators, thus competing with PT. Some ways to optimize the loading parameters have been found that lead to methods for controlling PT. Since such a local stress tensor with high shear stress component cannot be created without plastic deformations, this may lead to new transformation paths and phases, which are hidden during pressure induced PTs.

Efficient implicit LES method for the simulation of turbulent cavitating flows

DOE Office of Scientific and Technical Information (OSTI.GOV)

Egerer, Christian P., E-mail: christian.egerer@aer.mw.tum.de; Schmidt, Steffen J.; Hickel, Stefan

2016-07-01

We present a numerical method for efficient large-eddy simulation of compressible liquid flows with cavitation based on an implicit subgrid-scale model. Phase change and subgrid-scale interface structures are modeled by a homogeneous mixture model that assumes local thermodynamic equilibrium. Unlike previous approaches, emphasis is placed on operating on a small stencil (at most four cells). The truncation error of the discretization is designed to function as a physically consistent subgrid-scale model for turbulence. We formulate a sensor functional that detects shock waves or pseudo-phase boundaries within the homogeneous mixture model for localizing numerical dissipation. In smooth regions of the flowmore » field, a formally non-dissipative central discretization scheme is used in combination with a regularization term to model the effect of unresolved subgrid scales. The new method is validated by computing standard single- and two-phase test-cases. Comparison of results for a turbulent cavitating mixing layer obtained with the new method demonstrates its suitability for the target applications.« less

Dynamic Monte Carlo Simulations of Phase Ordering in Br Electrosorption on Ag(100)

NASA Astrophysics Data System (ADS)

Mitchell, S. J.; Brown, G.; Rikvold, P. A.

2000-03-01

We study the dynamics of Br electrosorption on single-crystal Ag(100) by Monte Carlo simulation. The system has a second-order phase transition from a low-coverage disordered phase at more negative potentials to a doubly degenerate c(2× 2) ordered phase at more positive potentials.(B.M. Ocko, et al.), Phys. Rev. Lett. 79, 1511 (1997). Effective lateral interactions were estimated by fitting equilibrium Monte Carlo isotherms to experiments. These are well described by nearest-neighbor exclusion and repulsive 1/r^3 interactions.(M.T.M. Koper, J. Electroanal. Chem. 450), 189 (1997). Considering adsorption/desorption and diffusion with barriers estimated from ab-initio calculations,(A. Ignaczak and J.A.N.F. Gomes, J. Electroanal. Chem. 420), 71 (1997). we simulate the time dependent Br coverage, order parameter, and x-ray scattering intensity following sudden potential steps across the phase boundary. For steps far into the ordered phase, dynamical scaling is observed. For smaller steps, the dynamics are more complicated. We also analyze hysteresis in a simulated cyclic-voltammetry experiment. Movies at http://www.scri.fsu.edu/ ~mitchell/.

Orbiter entry trajectory corridors: 32000 pound payload, 67.5 percent center of gravity. [glide path data compilation

NASA Technical Reports Server (NTRS)

Treybig, J. H.

1975-01-01

Thermal and equilibrium glide boundaries were used to analyze and/or design shuttle orbiter entry trajectories. Plots are presented of orbiter thermal and equilibrium glide boundaries in the drag/mass-relative velocity dynamic pressure-relative velocity, and altitude-relative velocity planes for an orbiter having a 32,000 pound payload and a 67.5% center of gravity location. These boundaries were defined for control points 1 through 4 of the shuttle orbiter for 40 deg-30 deg and 38 deg-28 deg ramped angle of attack entry profiles and 40 deg, 38 deg, 35 deg, 30 deg, 28 deg, and 25 deg constant angle of attack entry profiles each at 20 deg, 15 deg, and 10 deg constant body flap settings.

Transfer potentials shape and equilibrate monetary systems

NASA Astrophysics Data System (ADS)

Fischer, Robert; Braun, Dieter

2003-04-01

We analyze a monetary system of random money transfer on the basis of double entry bookkeeping. Without boundary conditions, we do not reach a price equilibrium and violate text-book formulas of economist's quantity theory ( MV= PQ). To match the resulting quantity of money with the model assumption of a constant price, we have to impose boundary conditions. They either restrict specific transfers globally or impose transfers locally. Both connect through a general framework of transfer potentials. We show that either restricted or imposed transfers can shape Gaussian, tent-shape exponential, Boltzmann-exponential, pareto or periodic equilibrium distributions. We derive the master equation and find its general time-dependent approximate solution. An equivalent of quantity theory for random money transfer under the boundary conditions of transfer potentials is given.

A porous flow approach to model thermal non-equilibrium applicable to melt migration

NASA Astrophysics Data System (ADS)

Schmeling, Harro; Marquart, Gabriele; Grebe, Michael

2018-01-01

We develop an approach for heat exchange between a fluid and a solid phase of a porous medium where the temperatures of the fluid and matrix are not in thermal equilibrium. The formulation considers moving of the fluid within a resting or deforming porous matrix in an Eulerian coordinate system. The approach can be applied, for example, to partially molten systems or to brine transport in porous rocks. We start from an existing theory for heat exchange where the energy conservation equations for the fluid and the solid phases are separated and coupled by a heat exchange term. This term is extended to account for the full history of heat exchange. It depends on the microscopic geometry of the fluid phase. For the case of solid containing hot, fluid-filled channels, we derive an expression based on a time-dependent Fourier approach for periodic half-waves. On the macroscopic scale, the temporal evolution of the heat exchange leads to a convolution integral along the flow path of the solid, which simplifies considerably in case of a resting matrix. The evolution of the temperature in both phases with time is derived by inserting the heat exchange term into the energy equations. We explore the effects of thermal non-equilibrium between fluid and solid by considering simple cases with sudden temperature differences between fluid and solid as initial or boundary conditions, and by varying the fluid velocity with respect to the resting porous solid. Our results agree well with an analytical solution for non-moving fluid and solid. The temperature difference between solid and fluid depends on the Peclet number based on the Darcy velocity. For Peclet numbers larger than 1, the temperature difference after one diffusion time reaches 5 per cent of \\tilde{T} or more (\\tilde{T} is a scaling temperature, e.g. the initial temperature difference). Thus, our results imply that thermal non-equilibrium can play an important role for melt migration through partially molten systems where melt focuses into melt channels near the transition to melt ascent by dykes. Our method is based on solving the convolution integration for the heat exchange over the full flow history, which is numerically expensive. We tested to replace the heat exchange term by an instantaneous, approximate term. We found considerable errors on the short timescale, but a good agreement on the long timescale if appropriate parameters for the approximate terms are used. We derived these parameters which may be implemented in fully dynamical two-phase flow formulations of melt migration in the Earth.

Dynamically enriched topological orders in driven two-dimensional systems

NASA Astrophysics Data System (ADS)

Potter, Andrew C.; Morimoto, Takahiro

2017-04-01

Time-periodic driving of a quantum system can enable new dynamical topological phases of matter that could not exist in thermal equilibrium. We investigate two related classes of dynamical topological phenomena in 2D systems: Floquet symmetry-protected topological phases (FSPTs) and Floquet enriched topological orders (FETs). By constructing solvable lattice models for a complete set of 2D bosonic FSPT phases, we show that bosonic FSPTs can be understood as topological pumps which deposit loops of 1D SPT chains onto the boundary during each driving cycle, which protects a nontrivial edge state by dynamically tuning the edge to a self-dual point poised between the 1D SPT and trivial phases of the edge. By coupling these FSPT models to dynamical gauge fields, we construct solvable models of FET orders in which anyon excitations are dynamically transmuted into topologically distinct anyon types during each driving period. These bosonic FSPT and gauged FSPT models are classified by group cohomology methods. In addition, we also construct examples of "beyond cohomology" FET orders, which can be viewed as topological pumps of 1D topological chains formed of emergent anyonic quasiparticles.

Stalk Phase Formation: Effects of Dehydration and Saddle Splay Modulus

PubMed Central

Kozlovsky, Yonathan; Efrat, Avishay; Siegel, David A.; Kozlov, Michael M.

2004-01-01

One of the earliest lipid intermediates forming in the course of membrane fusion is the lipid stalk. Although many aspects of the stalk hypothesis were elaborated theoretically and confirmed by experiments it remained unresolved whether stalk formation is always an energy consuming process or if there are conditions where the stalks are energetically favorable and form spontaneously resulting in an equilibrium stalk phase. Motivated by a recent breakthrough experiments we analyze the physical factors determining the spontaneous stalk formation. We show that this process can be driven by interplay between two factors: the elastic energy of lipid monolayers including a contribution of the saddle splay deformation and the energy of hydration repulsion acting between apposing membranes. We analyze the dependence of stalk formation on the saddle splay (Gaussian) modulus of the lipid monolayers and estimate the values of this modulus based on the experimentally established phase boundary between the lamellar and the stalk phases. We suggest that fusion proteins can induce stalk formation just by bringing the membranes into close contact, and accumulating, at least locally, a sufficiently large energy of the hydration repulsion. PMID:15454446

Scaling laws and bulk-boundary decoupling in heat flow.

PubMed

del Pozo, Jesús J; Garrido, Pedro L; Hurtado, Pablo I

2015-03-01

When driven out of equilibrium by a temperature gradient, fluids respond by developing a nontrivial, inhomogeneous structure according to the governing macroscopic laws. Here we show that such structure obeys strikingly simple scaling laws arbitrarily far from equilibrium, provided that both macroscopic local equilibrium and Fourier's law hold. Extensive simulations of hard disk fluids confirm the scaling laws even under strong temperature gradients, implying that Fourier's law remains valid in this highly nonlinear regime, with putative corrections absorbed into a nonlinear conductivity functional. In addition, our results show that the scaling laws are robust in the presence of strong finite-size effects, hinting at a subtle bulk-boundary decoupling mechanism which enforces the macroscopic laws on the bulk of the finite-sized fluid. This allows one to measure the marginal anomaly of the heat conductivity predicted for hard disks.

On the resonance amplification of magnetic perturbations near the threshold of tearing instability in a tokamak

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arsenin, V. V., E-mail: arsenin-vv@nrcki.ru; Skovoroda, A. A., E-mail: skovoroda-aa@nrcki.ru

2015-12-15

Using a cylindrical model, a relatively simple description is presented of how a magnetic field perturbation stimulated by a low external helical current or a small helical distortion of the boundary and generating magnetic islands penetrates into a plasma column with a magnetic surface q=m/n to which tearing instability is attached. Linear analysis of the classical instability with an aperiodic growth of the perturbation in time shows that the perturbation amplitude in plasma increases in a resonant manner as the discharge parameters approach the threshold of tearing instability. In a stationary case, under the assumption on the helical character ofmore » equilibrium, which can be found from the two-dimensional nonlinear equation for the helical flux, there is no requirement for the small size of the island. Examples of calculations in which magnetic islands are large near the threshold of tearing instability are presented. The bifurcation of equilibrium near the threshold of tearing instability in plasma with a cylindrical boundary, i.e., the existence of helical equilibrium (along with cylindrical equilibrium) with large islands, is described. Moreover, helical equilibrium can also exist in the absence of instability.« less

Phase and vacancy behaviour of hard "slanted" cubes

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

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

NASA Astrophysics Data System (ADS)

Svendsen, Bob; Shanthraj, Pratheek; Raabe, Dierk

2018-03-01

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

The Secondary Organic Aerosol Processor (SOAP v1.0) model: a unified model with different ranges of complexity based on the molecular surrogate approach

NASA Astrophysics Data System (ADS)

Couvidat, F.; Sartelet, K.

2014-01-01

The Secondary Organic Aerosol Processor (SOAP v1.0) model is presented. This model is designed to be modular with different user options depending on the computing time and the complexity required by the user. This model is based on the molecular surrogate approach, in which each surrogate compound is associated with a molecular structure to estimate some properties and parameters (hygroscopicity, absorption on the aqueous phase of particles, activity coefficients, phase separation). Each surrogate can be hydrophilic (condenses only on the aqueous phase of particles), hydrophobic (condenses only on the organic phase of particles) or both (condenses on both the aqueous and the organic phases of particles). Activity coefficients are computed with the UNIFAC thermodynamic model for short-range interactions and with the AIOMFAC parameterization for medium and long-range interactions between electrolytes and organic compounds. Phase separation is determined by Gibbs energy minimization. The user can choose between an equilibrium and a dynamic representation of the organic aerosol. In the equilibrium representation, compounds in the particle phase are assumed to be at equilibrium with the gas phase. However, recent studies show that the organic aerosol (OA) is not at equilibrium with the gas phase because the organic phase could be semi-solid (very viscous liquid phase). The condensation or evaporation of organic compounds could then be limited by the diffusion in the organic phase due to the high viscosity. A dynamic representation of secondary organic aerosols (SOA) is used with OA divided into layers, the first layer at the center of the particle (slowly reaches equilibrium) and the final layer near the interface with the gas phase (quickly reaches equilibrium).

Aromatherapy: composition of the gaseous phase at equilibrium with liquid bergamot essential oil.

PubMed

Leggio, Antonella; Leotta, Vanessa; Belsito, Emilia Lucia; Di Gioia, Maria Luisa; Romio, Emanuela; Santoro, Ilaria; Taverna, Domenico; Sindona, Giovanni; Liguori, Angelo

2017-11-02

This work compares the composition at different temperatures of gaseous phase of bergamot essential oil at equilibrium with the liquid phase. A new GC-MS methodology to determine quantitatively the volatile aroma compounds was developed. The adopted methodology involved the direct injection of headspace gas into injection port of GC-MS system and of known amounts of the corresponding authentic volatile compounds. The methodology was validated. This study showed that gaseous phase composition is different from that of the liquid phase at equilibrium with it.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vaezi, P.; Holland, C.; Thakur, S. C.

The Controlled Shear Decorrelation Experiment (CSDX) linear plasma device provides a unique platform for investigating the underlying physics of self-regulating drift-wave turbulence/zonal flow dynamics. A minimal model of 3D drift-reduced nonlocal cold ion fluid equations which evolves density, vorticity, and electron temperature fluctuations, with proper sheath boundary conditions, is used to simulate dynamics of the turbulence in CSDX and its response to changes in parallel boundary conditions. These simulations are then carried out using the BOUndary Turbulence (BOUT++) framework and use equilibrium electron density and temperature profiles taken from experimental measurements. The results show that density gradient-driven drift-waves are themore » dominant instability in CSDX. However, the choice of insulating or conducting endplate boundary conditions affects the linear growth rates and energy balance of the system due to the absence or addition of Kelvin-Helmholtz modes generated by the sheath-driven equilibrium E × B shear and sheath-driven temperature gradient instability. Moreover, nonlinear simulation results show that the boundary conditions impact the turbulence structure and zonal flow formation, resulting in less broadband (more quasi-coherent) turbulence and weaker zonal flow in conducting boundary condition case. These results are qualitatively consistent with earlier experimental observations.« less

Model of two-temperature convective transfer in porous media

NASA Astrophysics Data System (ADS)

Gruais, Isabelle; Poliševski, Dan

2017-12-01

In this paper, we study the asymptotic behaviour of the solution of a convective heat transfer boundary problem in an ɛ -periodic domain which consists of two interwoven phases, solid and fluid, separated by an interface. The fluid flow and its dependence with respect to the temperature are governed by the Boussinesq approximation of the Stokes equations. The tensors of thermal diffusion of both phases are ɛ -periodic, as well as the heat transfer coefficient which is used to describe the first-order jump condition on the interface. We find by homogenization that the two-scale limits of the solutions verify the most common system used to describe local thermal non-equilibrium phenomena in porous media (see Nield and Bejan in Convection in porous media, Springer, New York, 1999; Rees and Pop in Transport phenomena in porous media III, Elsevier, Oxford, 2005). Since now, this system was justified only by volume averaging arguments.

Experiments pertaining to the formation and equilibration of planetary cores

NASA Technical Reports Server (NTRS)

Jeanloz, Raymond; Knittle, Elise; Williams, Quentin

1987-01-01

The phase diagram of FeO was experimentally determined to pressures of 155 GPa and temperatures of 4000 K using shock wave and diamond-cell techniques. Researchers discovered a metallic phase of FeO at pressures greater than 70 GPa and temperatures exceeding 1000 K. The metallization of FeO at high pressures implies that oxygen can be present as the light alloying element of the Earth's outer core, in accord with the geochemical predictions of Ringwood. The high pressures necessry for this metallization suggest that the core has acquired its composition well after the initial stages of the Earth's accretion. The core forming alloy can react chemically with oxides such as those forming the mantle. The core and mantle may never have reached complete chemical equilibrium, however. If this is the case, the core-mantle boundary is likely to be a zone of active chemical reactions.

Isopycnic Phases and Structures in H2O/CO2/Ethoxylated Alcohol Surfactant Mixtures

NASA Technical Reports Server (NTRS)

Paulaitis, Michael E.; Zielinski, Richard G.; Kaler, Eric W.

1996-01-01

Ternary mixtures of H2O and CO2 with ethoxylated alcohol (C(i)E(j)) surfactants can form three coexisting liquid phases at conditions where two of the phases have the same density (isopycnic phases). Isopycnic phase behavior has been observed for mixtures containing the surfactants C8E5, C10E6, and C12E6, but not for those mixtures containing either C4E1 or CgE3. Pressure-temperature (PT) projections for this isopycnic three-phase equilibrium were determined for H2O/CO2/C8E5 and H2O/CO2/C10E6 mixtures at temperatures from approximately 25 to 33 C and pressures between 90 and 350 bar. As a preliminary to measuring the microstructure in isopycnic three component mixtures, phase behavior and small angle neutron scattering (SANS) experiments were performed on mixtures of D2O/CO2/ n-hexaethyleneglycol monododecyl ether (C12E6) as a function of temperature (25-31 C), pressure (63.1-90.7 bar), and CO2 composition (0-3.9 wt%). Parameters extracted from model fits of the SANS spectra indicate that, while micellar structure remains essentially unchanged, critical concentration fluctuations increase as the phase boundary and plait point are approached.

Phase Separation Kinetics in Isopycnic Mixtures of H2O/CO2/Ethoxylated Alcohol Surfactants

NASA Technical Reports Server (NTRS)

Lesemann, Markus; Paulaitis, Michael E.; Kaler, Eric W.

1999-01-01

Ternary mixtures of H2O and CO2 with ethoxylated alcohol (C(sub i)E(sub j)) surfactants form three coexisting liquid phases at conditions where two of the phases have equal densities (isopycnic phases). Isopycnic phase behavior has been observed for mixtures containing C8E5, C10E6, and C12E6 surfactants, but not for those mixtures containing either C4E1 or C8E3 surfactants. Pressure-temperature (PT) projections for this three-phase equilibrium were determined for H2O/CO2/C8E5 and H2O/CO2/C10E6 mixtures at temperatures from approximately 25 to 33 C and pressures between 90 and 350 bar. Measurements of the microstructure in H2O/CO2/C12E6 mixtures as a function of temperature (25-31 C), pressure (63.1-90.7 bar), and CO2 composition (0-3.9 wt%) have also been carried out to show that while micellar structure remains essentially un-changed, critical concentration fluctuations increase as the phase boundary and plait point are approached. In this report, we present our first measurements of the kinetics of isopycnic phase separation for ternary mixtures of H2O/CO2/C8E5.

Calculating Shocks In Flows At Chemical Equilibrium

NASA Technical Reports Server (NTRS)

Eberhardt, Scott; Palmer, Grant

1988-01-01

Boundary conditions prove critical. Conference paper describes algorithm for calculation of shocks in hypersonic flows of gases at chemical equilibrium. Although algorithm represents intermediate stage in development of reliable, accurate computer code for two-dimensional flow, research leading up to it contributes to understanding of what is needed to complete task.

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

PubMed

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

2015-10-06

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

The lagRST Model: A Turbulence Model for Non-Equilibrium Flows

NASA Technical Reports Server (NTRS)

Lillard, Randolph P.; Oliver, A. Brandon; Olsen, Michael E.; Blaisdell, Gregory A.; Lyrintzis, Anastasios S.

2011-01-01

This study presents a new class of turbulence model designed for wall bounded, high Reynolds number flows with separation. The model addresses deficiencies seen in the modeling of nonequilibrium turbulent flows. These flows generally have variable adverse pressure gradients which cause the turbulent quantities to react at a finite rate to changes in the mean flow quantities. This "lag" in the response of the turbulent quantities can t be modeled by most standard turbulence models, which are designed to model equilibrium turbulent boundary layers. The model presented uses a standard 2-equation model as the baseline for turbulent equilibrium calculations, but adds transport equations to account directly for non-equilibrium effects in the Reynolds Stress Tensor (RST) that are seen in large pressure gradients involving shock waves and separation. Comparisons are made to several standard turbulence modeling validation cases, including an incompressible boundary layer (both neutral and adverse pressure gradients), an incompressible mixing layer and a transonic bump flow. In addition, a hypersonic Shock Wave Turbulent Boundary Layer Interaction with separation is assessed along with a transonic capsule flow. Results show a substantial improvement over the baseline models for transonic separated flows. The results are mixed for the SWTBLI flows assessed. Separation predictions are not as good as the baseline models, but the over prediction of the peak heat flux downstream of the reattachment shock that plagues many models is reduced.

Thermodynamic and kinetic modeling of grain boundary equilibrium segregation of P in α-Fe

DOE PAGES

Yang, Y.; Chen, S. -L.

2017-04-18

Phosphorus is a primary contributor to interface fracture and embrittlement in steels because of its strong segregation tendency at grain boundaries (GBs). The lack of consistency in literature data imposes great difficulties in performing segregation modeling that is compatible with both the Langmuir-Mclean segregation theory and the thermodynamic description of the Bcc(Fe,P) phase. Our work carefully evaluated experimental data for phosphorus segregation at GBs in -Fe and provided a new formula for converting the auger electron spectroscopy (AES) peak height ratio to GBs. Furthermore, based on newly assessed literature data, this work proposes that the major driving force for phosphorusmore » segregation is the formation of Fe 3P-type clusters at GBs, which is supported not only by the almost equivalent Gibbs energy of _Fe using the Bcc(Fe,P) substitutional model and the Bcc(Fe,Fe 3P, P) associate model, but also by the good agreement between thermodynamic/kinetic modeling results and experimental data.« less

Morphological instabilities of rapidly solidified binary alloys under weak flow

NASA Astrophysics Data System (ADS)

Kowal, Katarzyna; Davis, Stephen

2017-11-01

Additive manufacturing, or three-dimensional printing, offers promising advantages over existing manufacturing techniques. However, it is still subject to a range of undesirable effects. One of these involves the onset of flow resulting from sharp thermal gradients within the laser melt pool, affecting the morphological stability of the solidified alloys. We examine the linear stability of the interface of a rapidly solidifying binary alloy under weak boundary-layer flow by performing an asymptotic analysis for a singular perturbation problem that arises as a result of departures from the equilibrium phase diagram. Under no flow, the problem involves cellular and pulsatile instabilities, stabilised by surface tension and attachment kinetics. We find that travelling waves appear as a result of flow and we map out the effect of flow on two absolute stability boundaries as well as on the cells and solute bands that have been observed in experiments under no flow. This work is supported by the National Institute of Standards and Technology [Grant Number 70NANB14H012].

The Kelvin-Helmholtz instability of boundary-layer plasmas in the kinetic regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steinbusch, Benedikt, E-mail: b.steinbusch@fz-juelich.de; Gibbon, Paul, E-mail: p.gibbon@fz-juelich.de; Department of Mathematics, Centre for Mathematical Plasma Astrophysics, Katholieke Universiteit Leuven

2016-05-15

The dynamics of the Kelvin-Helmholtz instability are investigated in the kinetic, high-frequency regime with a novel, two-dimensional, mesh-free tree code. In contrast to earlier studies which focused on specially prepared equilibrium configurations in order to compare with fluid theory, a more naturally occurring plasma-vacuum boundary layer is considered here with relevance to both space plasma and linear plasma devices. Quantitative comparisons of the linear phase are made between the fluid and kinetic models. After establishing the validity of this technique via comparison to linear theory and conventional particle-in-cell simulation for classical benchmark problems, a quantitative analysis of the more complexmore » magnetized plasma-vacuum layer is presented and discussed. It is found that in this scenario, the finite Larmor orbits of the ions result in significant departures from the effective shear velocity and width underlying the instability growth, leading to generally slower development and stronger nonlinear coupling between fast growing short-wavelength modes and longer wavelengths.« less

Understanding the impact of insulating and conducting endplate boundary conditions on turbulence in CSDX through nonlocal simulations

DOE PAGES

Vaezi, P.; Holland, C.; Thakur, S. C.; ...

2017-04-01

The Controlled Shear Decorrelation Experiment (CSDX) linear plasma device provides a unique platform for investigating the underlying physics of self-regulating drift-wave turbulence/zonal flow dynamics. A minimal model of 3D drift-reduced nonlocal cold ion fluid equations which evolves density, vorticity, and electron temperature fluctuations, with proper sheath boundary conditions, is used to simulate dynamics of the turbulence in CSDX and its response to changes in parallel boundary conditions. These simulations are then carried out using the BOUndary Turbulence (BOUT++) framework and use equilibrium electron density and temperature profiles taken from experimental measurements. The results show that density gradient-driven drift-waves are themore » dominant instability in CSDX. However, the choice of insulating or conducting endplate boundary conditions affects the linear growth rates and energy balance of the system due to the absence or addition of Kelvin-Helmholtz modes generated by the sheath-driven equilibrium E × B shear and sheath-driven temperature gradient instability. Moreover, nonlinear simulation results show that the boundary conditions impact the turbulence structure and zonal flow formation, resulting in less broadband (more quasi-coherent) turbulence and weaker zonal flow in conducting boundary condition case. These results are qualitatively consistent with earlier experimental observations.« less

The Heat and Mass Transfer Processes at the Cooling of Strong Heated Sphere in a Cold Liquid

NASA Astrophysics Data System (ADS)

Puzina, Yu Yu

2017-10-01

Some new experimental results of continuum mechanics problems in two-phase systems are described. The processes of heat and mass transfer during cooling of strong heated sphere in the subcooled liquid are studied. Due to high level of heater temperature the stable vapor film is formed on the sphere surface. Calculation of steady-state transport processes at vapor - water interface is carried out using methods of molecular-kinetic theory. Heat transfer in vapor by thermal conductivity and natural convection in liquid are considered. Pressure balance is provided by hydrostatic pressure and non-equilibrium boundary condition. The results of the calculations are analyzed by comparison with previous data and experimental results.

Reactive Gas transport in soil: Kinetics versus Local Equilibrium Approach

NASA Astrophysics Data System (ADS)

Geistlinger, Helmut; Jia, Ruijan

2010-05-01

Gas transport through the unsaturated soil zone was studied using an analytical solution of the gas transport model that is mathematically equivalent to the Two-Region model. The gas transport model includes diffusive and convective gas fluxes, interphase mass transfer between the gas and water phase, and biodegradation. The influence of non-equilibrium phenomena, spatially variable initial conditions, and transient boundary conditions are studied. The objective of this paper is to compare the kinetic approach for interphase mass transfer with the standard local equilibrium approach and to find conditions and time-scales under which the local equilibrium approach is justified. The time-scale of investigation was limited to the day-scale, because this is the relevant scale for understanding gas emission from the soil zone with transient water saturation. For the first time a generalized mass transfer coefficient is proposed that justifies the often used steady-state Thin-Film mass transfer coefficient for small and medium water-saturated aggregates of about 10 mm. The main conclusion from this study is that non-equilibrium mass transfer depends strongly on the temporal and small-scale spatial distribution of water within the unsaturated soil zone. For regions with low water saturation and small water-saturated aggregates (radius about 1 mm) the local equilibrium approach can be used as a first approximation for diffusive gas transport. For higher water saturation and medium radii of water-saturated aggregates (radius about 10 mm) and for convective gas transport, the non-equilibrium effect becomes more and more important if the hydraulic residence time and the Damköhler number decrease. Relative errors can range up to 100% and more. While for medium radii the local equilibrium approach describes the main features both of the spatial concentration profile and the time-dependence of the emission rate, it fails completely for larger aggregates (radius about 100 mm). From the comparative study of relevant scenarios with and without biodegradation it can be concluded that, under realistic field conditions, biodegradation within the immobile water phase is often mass-transfer limited and the local equilibrium approach assuming instantaneous mass transfer becomes rather questionable. References Geistlinger, H., Ruiyan Jia, D. Eisermann, and C.-F. Stange (2008): Spatial and temporal variability of dissolved nitrous oxide in near-surface groundwater and bubble-mediated mass transfer to the unsaturated zone, J. Plant Nutrition and Soil Science, in press. Geistlinger, H. (2009) Vapor transport in soil: concepts and mathematical description. In: Eds.: S. Saponari, E. Sezenna, and L. Bonoma, Vapor emission to outdoor air and enclosed spaces for human health risk assessment: Site characterization, monitoring, and modeling. Nova Science Publisher. Milano. Accepted for publication.

Kinetics of transformation of deformation processed gold-matrix composite

NASA Astrophysics Data System (ADS)

Wongpreedee, Kageeporn

Gold matrix Ḏeformation-processed M&barbelow;etal M&barbelow;etal C&barbelow;omposites (DMMC) have been developed that have better strength and conductivity than conventional gold alloys. However, DMMC possess metastable two-phase microstructures, and their strength and conductivity decrease after prolonged exposure to elevated temperatures. The kinetics of the transformation from the metastable two-phase microstructure to the equilibrium single-phase solid solution is of interest. This document describes a study of the elevated temperature stability of Au DMMC's and the relationship between microstructure and resistivity of three compositions: Au-7 vol %Ag, Au-14 vol %Ag, and Au-vol 7%Pt. DMMC samples were prepared by a powder metallurgy technique and mechanical processes. The smallest final diameter of these wires was 120 mum. Avrami and Arrhenius relations were used to evaluate the kinetic transformation. The extensive deformation used to produce these composites reshaped the initially equi-axed powder particles into a nanofilamentary composite. Electrical resistivity measurements were used to determine the degree of transformation from the initial metastable nano-filamentary composite to the equilibrium solid solution condition. These measurements indicated that this transformation in Au-14 at%Ag, Au-7 at %Ag Au and Au-7 at %Pt DMMC wires proceeded with activation energies of 141, 156, and 167 kJ/mol, respectively. It is thought that these empirically determined activation energies differ from those determined in single crystal, planar interface Au-Ag and Au-Pt diffusion couples due to chemical potential, surface curvature, and strain effects. The DMMC systems reach the equilibrium solid solution condition faster than single crystal, planar interface systems for two reasons: (1) far more defects (dislocations, grain boundaries, vacancies from non-conservative dislocation motion, etc.) are present in the Au-Ag and Au-Pt DMMC composites, and (2) the small radius of curvature of the Ag and Pt filaments increases the chemical potential for diffusion in the DMMC.

Exploring the Clapeyron Equation and the Phase Rule Using a Mechanical Drawing Toy

ERIC Educational Resources Information Center

Darvesh, Katherine V.

2013-01-01

The equilibrium between phases is a key concept from the introductory physical chemistry curriculum. Phase diagrams display which phase is the most stable at a given temperature and pressure. If more than one phase has the lowest Gibbs energy, then those phases are in equilibrium under those conditions. An activity designed to demonstrate the…

Analytical Study on the Saturated Polarization Under Electric Field and Phase Equilibrium of Three-Phase Polycrystalline Ferroelectrics by Using the Generalized Inverse-Pole-Figure Model

NASA Astrophysics Data System (ADS)

Ju, Kyong-Sik; Ryo, Hyok-Su; Pak, Sung-Nam; Pak, Chang-Su; Ri, Sung-Guk; Ri, Dok-Hwan

2018-07-01

By using the generalized inverse-pole-figure model, the numbers of crystalline particles involved in different domain-switching near the triple tetragonal-rhombohedral-orthorhombic (T-R-O) points of three-phase polycrystalline ferroelectrics have been analytically calculated and domain-switching which can bring out phase transformations has been considered. Through polarization by an electric field, different numbers of crystalline particles can be involved in different phase transformations. According to the phase equilibrium conditions, the phase equilibrium compositions of the three phases coexisting near the T-R-O triple point have been evaluated from the results of the numbers of crystalline particles involved in different phase transformations.

Transpiration and film cooling boundary layer computer program. Volume 2: Computer program and user's manual

NASA Technical Reports Server (NTRS)

Gloss, R. J.

1971-01-01

A finite difference turbulent boundary layer computer program which allows for mass transfer wall cooling and equilibrium chemistry effects is presented. The program is capable of calculating laminar or turbulent boundary layer solutions for an arbitrary ideal gas or an equilibrium hydrogen oxygen system. Either two dimensional or axisymmetric geometric configurations may be considered. The equations are solved, in nondimension-alized physical coordinates, using the implicit Crank-Nicolson technique. The finite difference forms of the conservation of mass, momentum, total enthalpy and elements equations are linearized and uncoupled, thereby generating easily solvable tridiagonal sets of algebraic equations. A detailed description of the computer program, as well as a program user's manual is provided. Detailed descriptions of all boundary layer subroutines are included, as well as a section defining all program symbols of principal importance. Instructions are then given for preparing card input to the program and for interpreting the printed output. Finally, two sample cases are included to illustrate the use of the program.

A defect stream function, law of the wall/wake method for compressible turbulent boundary layers

NASA Technical Reports Server (NTRS)

Barnwell, Richard W.; Dejarnette, Fred R.; Wahls, Richard A.

1989-01-01

The application of the defect stream function to the solution of the two-dimensional, compressible boundary layer is examined. A law of the wall/law of the wake formulation for the inner part of the boundary layer is presented which greatly simplifies the computational task near the wall and eliminates the need for an eddy viscosity model in this region. The eddy viscosity model in the outer region is arbitrary. The modified Crocco temperature-velocity relationship is used as a simplification of the differential energy equation. Formulations for both equilibrium and nonequilibrium boundary layers are presented including a constrained zero-order form which significantly reduces the computational workload while retaining the significant physics of the flow. A formulation for primitive variables is also presented. Results are given for the constrained zero-order and second-order equilibrium formulations and are compared with experimental data. A compressible wake function valid near the wall has been developed from the present results.

Mass and heat transfer between evaporation and condensation surfaces: Atomistic simulation and solution of Boltzmann kinetic equation.

PubMed

Zhakhovsky, Vasily V; Kryukov, Alexei P; Levashov, Vladimir Yu; Shishkova, Irina N; Anisimov, Sergey I

2018-04-16

Boundary conditions required for numerical solution of the Boltzmann kinetic equation (BKE) for mass/heat transfer between evaporation and condensation surfaces are analyzed by comparison of BKE results with molecular dynamics (MD) simulations. Lennard-Jones potential with parameters corresponding to solid argon is used to simulate evaporation from the hot side, nonequilibrium vapor flow with a Knudsen number of about 0.02, and condensation on the cold side of the condensed phase. The equilibrium density of vapor obtained in MD simulation of phase coexistence is used in BKE calculations for consistency of BKE results with MD data. The collision cross-section is also adjusted to provide a thermal flux in vapor identical to that in MD. Our MD simulations of evaporation toward a nonreflective absorbing boundary show that the velocity distribution function (VDF) of evaporated atoms has the nearly semi-Maxwellian shape because the binding energy of atoms evaporated from the interphase layer between bulk phase and vapor is much smaller than the cohesive energy in the condensed phase. Indeed, the calculated temperature and density profiles within the interphase layer indicate that the averaged kinetic energy of atoms remains near-constant with decreasing density almost until the interphase edge. Using consistent BKE and MD methods, the profiles of gas density, mass velocity, and temperatures together with VDFs in a gap of many mean free paths between the evaporation and condensation surfaces are obtained and compared. We demonstrate that the best fit of BKE results with MD simulations can be achieved with the evaporation and condensation coefficients both close to unity.

Phase equilibrium measurements on twelve binary mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giles, N.F.; Wilson, H.L.; Wilding, W.V.

1996-11-01

Phase equilibrium measurements have been performed on twelve binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following binary systems at two temperatures each: ethanethiol + propylene; nitrobenzene + methanol; pyridine + ethyl acetate; octane + tert-amyl methyl ether; diisopropyl ether + butane; 1,3-dichloro-2-propanol + epichlorohydrin; 2,3-dichloro-1-propanol + epichlorohydrin; 2,3-epoxy-1-propanol + epichlorohydrin; 3-chloro-1,2-propanediol + epichlorohydrin; methanol + hydrogen cyanide. For these systems, equilibrium vapor and liquid phase compositions were derived from the PTx data using the Soave equation of state to represent the vapor phase and the Wilson, NRTL, or Redlich-Kister activity coefficient model tomore » represent the liquid phase. The infinite dilution activity coefficient of methylamine in N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone-rich half of the binary. Liquid-liquid equilibrium studies were made on the triethylene glycol + 1-pentene system at two temperatures by directly analyzing samples taken from each liquid phase.« less

Analysis of nanoscale two-phase flow of argon using molecular dynamics

NASA Astrophysics Data System (ADS)

Verma, Abhishek Kumar; Kumar, Rakesh

2014-12-01

Two phase flows through micro and nanochannels have attracted a lot of attention because of their immense applicability to many advanced fields such as MEMS/NEMS, electronic cooling, bioengineering etc. In this work, a molecular dynamics simulation method is employed to study the condensation process of superheated argon vapor force driven flow through a nanochannel combining fluid flow and heat transfer. A simple and effective particle insertion method is proposed to model phase change of argon based on non-periodic boundary conditions in the simulation domain. Starting from a crystalline solid wall of channel, the condensation process evolves from a transient unsteady state where we study the influence of different wall temperatures and fluid wall interactions on interfacial and heat transport properties of two phase flows. Subsequently, we analyzed transient temperature, density and velocity fields across the channel and their dependency on varying wall temperature and fluid wall interaction, after a dynamic equilibrium is achieved in phase transition. Quasi-steady nonequilibrium temperature profile, heat flux and interfacial thermal resistance were analyzed. The results demonstrate that the molecular dynamics method, with the proposed particle insertion method, effectively solves unsteady nonequilibrium two phase flows at nanoscale resolutions whose interphase between liquid and vapor phase is typically of the order of a few molecular diameters.

Pluto's atmosphere - Models based on refraction, inversion, and vapor-pressure equilibrium

NASA Technical Reports Server (NTRS)

Eshleman, Von R.

1989-01-01

Viking spacecraft radio-occultation measurements indicate that, irrespective of substantial differences, the polar ice cap regions on Mars have inversions similar to those of Pluto, and may also share vapor pressure equilibrium characteristics at the surface. This temperature-inversion phenomenon occurs in a near-surface boundary layer; surface pressure-temperature may correspond to the vapor-pressure equilibrium with CH4 ice, or the temperature may be slightly higher to match the value derived from IRAS data.

THE EFFECT OF METASTABLE EQUILIBRIUM STATES ON THE PARTITIONING OF NITRATE BETWEEN THE GAS AND AEROSOL PHASES. (R824793)

EPA Science Inventory

With the aid of three atmospheric aerosol equilibrium models, we quantify the effect of metastable equilibrium states (efflorescence branch) in comparison to stable (deliquescence branch) on the partitioning of total nitrate between the gas and aerosol phases. On average, efflore...

Kinetic limitations on tracer partitioning in ganglia dominated source zones.

PubMed

Ervin, Rhiannon E; Boroumand, Ali; Abriola, Linda M; Ramsburg, C Andrew

2011-11-01

Quantification of the relationship between dense nonaqueous phase liquid (DNAPL) source strength, source longevity and spatial distribution is increasingly recognized as important for effective remedial design. Partitioning tracers are one tool that may permit interrogation of DNAPL architecture. Tracer data are commonly analyzed under the assumption of linear, equilibrium partitioning, although the appropriateness of these assumptions has not been fully explored. Here we focus on elucidating the nonlinear and nonequilibrium partitioning behavior of three selected alcohol tracers - 1-pentanol, 1-hexanol and 2-octanol in a series of batch and column experiments. Liquid-liquid equilibria for systems comprising water, TCE and the selected alcohol illustrate the nonlinear distribution of alcohol between the aqueous and organic phases. Complete quantification of these equilibria facilitates delineation of the limits of applicability of the linear partitioning assumption, and assessment of potential inaccuracies associated with measurement of partition coefficients at a single concentration. Column experiments were conducted under conditions of non-equilibrium to evaluate the kinetics of the reversible absorption of the selected tracers in a sandy medium containing a uniform entrapped saturation of TCE-DNAPL. Experimental tracer breakthrough data were used, in conjunction with mathematical models and batch measurements, to evaluate alternative hypotheses for observed deviations from linear equilibrium partitioning behavior. Analyses suggest that, although all tracers accumulate at the TCE-DNAPL/aqueous interface, surface accumulation does not influence transport at concentrations typically employed for tracer tests. Moreover, results reveal that the kinetics of the reversible absorption process are well described using existing mass transfer correlations originally developed to model aqueous boundary layer resistance for pure-component NAPL dissolution. Copyright © 2011 Elsevier B.V. All rights reserved.

Stability of high-speed boundary layers in oxygen including chemical non-equilibrium effects

NASA Astrophysics Data System (ADS)

Klentzman, Jill; Tumin, Anatoli

2013-11-01

The stability of high-speed boundary layers in chemical non-equilibrium is examined. A parametric study varying the edge temperature and the wall conditions is conducted for boundary layers in oxygen. The edge Mach number and enthalpy ranges considered are relevant to the flight conditions of reusable hypersonic cruise vehicles. Both viscous and inviscid stability formulations are used and the results compared to gain insight into the effects of viscosity and thermal conductivity on the stability. It is found that viscous effects have a strong impact on the temperature and mass fraction perturbations in the critical layer and in the viscous sublayer near the wall. Outside of these areas, the perturbations closely match in the viscous and inviscid models. The impact of chemical non-equilibrium on the stability is investigated by analyzing the effects of the chemical source term in the stability equations. The chemical source term is found to influence the growth rate of the second Mack mode instability but not have much of an effect on the mass fraction eigenfunction for the flow parameters considered. This work was supported by the AFOSR/NASA/National Center for Hypersonic Laminar-Turbulent Transition Research.

On axisymmetric resistive MHD equilibria with flow free of Pfirsch-Schlüter diffusion

NASA Astrophysics Data System (ADS)

Throumoulopoulos, George N.; Tasso, Henri

2002-11-01

The equilibrium of an axisymmetric magnetically confined plasma with anisotropic electrical conductivity and flows parallel to the magnetic field is investigated within the framework of the MHD theory by keeping the convective flow term in the momentum equation. It turns out that the stationary states are determined by a second-order partial differential equation for the poloidal magnetic flux function along with a Bernoulli equation for the density identical in form with the respective ideal MHD equations; equilibrium consistent expressions for the conductivities σ_allel and σ_⊥ parallel and perpendicular to the magnetic field are also derived from Ohm's and Faraday's laws. Unlike in the case of stationary states with isotropic conductivity and parallel flows (see [1]) the equilibrium is compatible with non-vanishing poloidal currents. For incompressible flows exact solutions of the above mentioned set of equations can be constructed with σ_allel and σ_⊥ profiles compatible with collisional conductivity profiles, i.e. profiles peaked close to the magnetic axis, vanishing on the boundary and such that σ_allel> σ_⊥. In particular, an exact equilibrium describing a toroidal plasma of arbitrary aspect ratio being contained within a perfectly conducting boundary of rectangular cross-section and peaked toroidal current density profile vanishing on the boundary is further considered. For this equilibrium in the case of vanishing flows the difference σ_allel-σ_⊥ for the reversed field pinch scaling Bp Bt (where Bp and Bt are the poloidal and toroidal magnetic field components) is nearly two times larger than that for the tokamak scaling B_p 0.1 B_t. [1] G. N. Throumoulopoulos, H. Tasso, J. Plasma Physics 64, 601 (2000).

Constructing Integrable Full-pressure Full-current Free-boundary Stellarator Magnetohydrodynamic Equilibria

NASA Astrophysics Data System (ADS)

Hudson, S. R.; Monticello, D. A.; Reiman, A. H.; Strickler, D. J.; Hirshman, S. P.

2003-06-01

For the (non-axisymmetric) stellarator class of plasma confinement devices to be feasible candidates for fusion power stations it is essential that, to a good approximation, the magnetic field lines lie on nested flux surfaces; however, the inherent lack of a continuous symmetry implies that magnetic islands are guaranteed to exist. Magnetic islands break the smooth topology of nested flux surfaces and chaotic field lines result when magnetic islands overlap. An analogous case occurs with 11/2-dimension Hamiltonian systems where resonant perturbations cause singularities in the transformation to action-angle coordinates and destroy integrability. The suppression of magnetic islands is a critical issue for stellarator design, particularly for small aspect ratio devices. Techniques for `healing' vacuum fields and fixed-boundary plasma equilibria have been developed, but what is ultimately required is a procedure for designing stellarators such that the self-consistent plasma equilibrium currents and the coil currents combine to produce an integrable magnetic field, and such a procedure is presented here for the first time. Magnetic islands in free-boundary full-pressure full-current stellarator magnetohydrodynamic equilibria are suppressed using a procedure based on the Princeton Iterative Equilibrium Solver [A.H.Reiman & H.S.Greenside, Comp. Phys. Comm., 43:157, 1986.] which iterates the equilibrium equations to obtain the plasma equilibrium. At each iteration, changes to a Fourier representation of the coil geometry are made to cancel resonant fields produced by the plasma. As the iterations continue, the coil geometry and the plasma simultaneously converge to an equilibrium in which the island content is negligible. The method is applied to a candidate plasma and coil design for the National Compact Stellarator eXperiment [G.H.Neilson et.al., Phys. Plas., 7:1911, 2000.].

Microscale models of partially molten rocks and their macroscale physical properties

NASA Astrophysics Data System (ADS)

Rudge, J. F.

2017-12-01

Any geodynamical model of melt transport in the Earth's mantle requires constitutive laws for the rheology of partially molten rock. These constitutive laws are poorly known, and one way to make progress in our understanding is through the upscaling of microscale models which describe physics at the scale of individual mineral grains. Crucially, many upscaled physical properties (such as permeability) depend not only on how much melt is present, but on how that melt is arranged at the microscale; i.e. on the geometry of the melt network. Here I will present some new calculations of equilibrium melt network geometries around idealised tetrakaidecahedral grains. In contrast to several previous calculations of textural equilibrium, these calculations allow for a both a liquid-phase and a solid-phase topology that can tile 3D space. The calculations are based on a simple minimisation of surface energy using the finite element method. In these simple models just two parameters control the topology of the melt network: the porosity (volume fraction of melt), and the dihedral angle. The consquences of these melt geometries for upscaled properties such as permeability; electrical conductivity; and importantly, effective viscosity will be explored. Recent theoretical work [1,2] has suggested that in diffusion creep a small amount of melt may dramatically reduce the effective shear viscosity of a partially molten rock, with profound consequences for the nature of the asthenosphere. This contribution will show that this reduction in viscosity may have been significantly overestimated, so that the drop in the effective viscosity at onset of melting is more modest. [1] Takei, Y., and B. K. Holtzman (2009), Viscous constitutive relations of solid-liquid composites in terms of grain boundary contiguity: 1. Grain boundary diffusion control model, J. Geophys. Res., 114, B06205.[2] Holtzmann B. K. (2016) Questions on the existence, persistence, and mechanical effects of a very small melt fraction in the asthenosphere, Geophys. Geochem. Geosyst. 17, 470-484.

Asymmetric simple exclusion process with position-dependent hopping rates: Phase diagram from boundary-layer analysis.

PubMed

Mukherji, Sutapa

2018-03-01

In this paper, we study a one-dimensional totally asymmetric simple exclusion process with position-dependent hopping rates. Under open boundary conditions, this system exhibits boundary-induced phase transitions in the steady state. Similarly to totally asymmetric simple exclusion processes with uniform hopping, the phase diagram consists of low-density, high-density, and maximal-current phases. In various phases, the shape of the average particle density profile across the lattice including its boundary-layer parts changes significantly. Using the tools of boundary-layer analysis, we obtain explicit solutions for the density profile in different phases. A detailed analysis of these solutions under different boundary conditions helps us obtain the equations for various phase boundaries. Next, we show how the shape of the entire density profile including the location of the boundary layers can be predicted from the fixed points of the differential equation describing the boundary layers. We discuss this in detail through several examples of density profiles in various phases. The maximal-current phase appears to be an especially interesting phase where the boundary layer flows to a bifurcation point on the fixed-point diagram.

Asymmetric simple exclusion process with position-dependent hopping rates: Phase diagram from boundary-layer analysis

NASA Astrophysics Data System (ADS)

Mukherji, Sutapa

2018-03-01

In this paper, we study a one-dimensional totally asymmetric simple exclusion process with position-dependent hopping rates. Under open boundary conditions, this system exhibits boundary-induced phase transitions in the steady state. Similarly to totally asymmetric simple exclusion processes with uniform hopping, the phase diagram consists of low-density, high-density, and maximal-current phases. In various phases, the shape of the average particle density profile across the lattice including its boundary-layer parts changes significantly. Using the tools of boundary-layer analysis, we obtain explicit solutions for the density profile in different phases. A detailed analysis of these solutions under different boundary conditions helps us obtain the equations for various phase boundaries. Next, we show how the shape of the entire density profile including the location of the boundary layers can be predicted from the fixed points of the differential equation describing the boundary layers. We discuss this in detail through several examples of density profiles in various phases. The maximal-current phase appears to be an especially interesting phase where the boundary layer flows to a bifurcation point on the fixed-point diagram.

Boundary-field-driven control of discontinuous phase transitions on hyperbolic lattices

NASA Astrophysics Data System (ADS)

Lee, Yoju; Verstraete, Frank; Gendiar, Andrej

2016-08-01

The multistate Potts models on two-dimensional hyperbolic lattices are studied with respect to various boundary effects. The free energy is numerically calculated using the corner transfer matrix renormalization group method. We analyze phase transitions of the Potts models in the thermodynamic limit with respect to contracted boundary layers. A false phase transition is present even if a couple of the boundary layers are contracted. Its significance weakens, as the number of the contracted boundary layers increases, until the correct phase transition (deep inside the bulk) prevails over the false one. For this purpose, we derive a thermodynamic quantity, the so-called bulk excess free energy, which depends on the contracted boundary layers and memorizes additional boundary effects. In particular, the magnetic field is imposed on the outermost boundary layer. While the boundary magnetic field does not affect the second-order phase transition in the bulk if suppressing all the boundary effects on the hyperbolic lattices, the first-order (discontinuous) phase transition is significantly sensitive to the boundary magnetic field. Contrary to the phase transition on the Euclidean lattices, the discontinuous phase transition on the hyperbolic lattices can be continuously controlled (within a certain temperature coexistence region) by varying the boundary magnetic field.

Final Technical Report Grant No. DE-FG02-97ER45653 Lance E. De Long, Principal Investigator, University of Kentucky Period of Performance: 09/01/97 to 05/14/15

DOE Office of Scientific and Technical Information (OSTI.GOV)

De Long, Lance Eric

Prior to 1997, the PI had studied the unusual upper critical magnetic field phase boundaries of several novel or exotic types of superconductors, including charge density wave materials such as NbSe 2, organic superconductors such as κ-(ET) 2Cu[N(CN) 2]Br, high-temperature oxide superconductors such as (Ba,K)BiO 3 and the cuprates, heavy fermion superconductors such as U 6Fe, UBe 13, URu 2Si 2 and UPt 3, and re-entrant Kondo alloys such as (La,Ce)Al 2 and ferromagnetic superconductors such as ErRh 4B 4. Most of these materials exhibited marked positive or negative curvature of H C2(T) which could not be explained by traditionalmore » pair-breaking models. It became clear that many of these materials had very short coherence lengths that made quantized vortices highly mobile (depinned) near the phase boundary, and the fundamental, equilibrium H C2(T) difficult to measure using finite field or current drives. These problems made the underlying physics obscure, and led to erroneous interpretations of experimental data in terms of models of exotic superconducting pairing mechanisms. Around 1995, these issues led the PI to take advantage of modern electron beam lithography techniques for patterning superconducting and ferromagnetic thin films on the nanoscale. Primarily due to strong magnetic shape anisotropy effects, EBL patterning has led to enhanced control of the spatial distribution and dynamics of topological defects such as domain walls and magnetic vortices, which can create serious energy dissipation and other limitations for modern devices. Moreover, finite size and interface effects also strongly alter phase transition temperatures and phase boundaries of superconducting and magnetic films, as well as introduce barriers to equilibration, enhanced fluctuations and alter magnetic relaxation. Geometrical frustration and spin ice behavior can also be systematically controlled in patterned film media. Film patterning thus provides an excellent tool for conducting highly-controlled, fundamental studies of cooperative phases and interactions in artificially structured condensed matter.« less

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Open Markov Processes and Reaction Networks

ERIC Educational Resources Information Center

Swistock Pollard, Blake Stephen

2017-01-01

We begin by defining the concept of "open" Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain "boundary" states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow…

Experimental investigation of condensation predictions for dust-enriched systems

NASA Astrophysics Data System (ADS)

Ustunisik, Gokce; Ebel, Denton S.; Walker, David; Boesenberg, Joseph S.

2014-10-01

Condensation models describe the equilibrium distribution of elements between coexisting phases (mineral solid solutions, silicate liquid, and vapor) in a closed chemical system, where the vapor phase is always present, using equations of state of the phases involved at a fixed total pressure (<1 bar) and temperature (T). The VAPORS code uses a CaO-MgO-Al2O3-SiO2 (CMAS) liquid model at T above the stability field of olivine, and the MELTS thermodynamics algorithm at lower T. Quenched high-T crystal + liquid assemblages are preserved in meteorites as Type B Ca-, Al-rich inclusions (CAIs), and olivine-rich ferromagnesian chondrules. Experimental tests of compositional regions within 100 K of the predicted T of olivine stability may clarify the nature of the phases present, the phase boundaries, and the partition of trace elements among these phases. Twenty-three Pt-loop equilibrium experiments in seven phase fields on twelve bulk compositions at specific T and dust enrichment factors tested the predicted stability fields of forsteritic olivine (Mg2SiO4), enstatite (MgSiO3), Cr-bearing spinel (MgAl2O4), perovskite (CaTiO3), melilite (Ca2Al2SiO7-Ca2Mg2Si2O7) and/or grossite (CaAl4O7) crystallizing from liquid. Experimental results for forsterite, enstatite, and grossite are in very good agreement with predictions, both in chemistry and phase abundances. On the other hand the stability of spinel with olivine, and stability of perovskite and gehlenite are quite different from predictions. Perovskite is absent in all experiments. Even at low oxygen fugacity (IW-3.4), the most TiO2-rich experiments do not crystallize Al-, Ti-bearing calcic pyroxene. The stability of spinel and olivine together is limited to a smaller phase field than is predicted. The melilite stability field is much larger than predicted, indicating a deficiency of current liquid or melilite activity models. In that respect, these experiments contribute to improving the data for calibrating thermodynamic models including MELTS.

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

NASA Technical Reports Server (NTRS)

Yeh, Leehwa

1993-01-01

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

THE EFFECT OF METASTABLE EQUILIBRIUM STATES ON THE PARTITIONING OF NITRATE BETWEEN THE GAS AND AEROSOL PHASES. (R826371C005)

EPA Science Inventory

With the aid of three atmospheric aerosol equilibrium models, we quantify the effect of metastable equilibrium states (efflorescence branch) in comparison to stable (deliquescence branch) on the partitioning of total nitrate between the gas and aerosol phases. On average, effl...

Development of the PARVMEC Code for Rapid Analysis of 3D MHD Equilibrium

NASA Astrophysics Data System (ADS)

Seal, Sudip; Hirshman, Steven; Cianciosa, Mark; Wingen, Andreas; Unterberg, Ezekiel; Wilcox, Robert; ORNL Collaboration

2015-11-01

The VMEC three-dimensional (3D) MHD equilibrium has been used extensively for designing stellarator experiments and analyzing experimental data in such strongly 3D systems. Recent applications of VMEC include 2D systems such as tokamaks (in particular, the D3D experiment), where application of very small (delB/B ~ 10-3) 3D resonant magnetic field perturbations render the underlying assumption of axisymmetry invalid. In order to facilitate the rapid analysis of such equilibria (for example, for reconstruction purposes), we have undertaken the task of parallelizing the VMEC code (PARVMEC) to produce a scalable and temporally rapidly convergent equilibrium code for use on parallel distributed memory platforms. The parallelization task naturally splits into three distinct parts 1) radial surfaces in the fixed-boundary part of the calculation; 2) two 2D angular meshes needed to compute the Green's function integrals over the plasma boundary for the free-boundary part of the code; and 3) block tridiagonal matrix needed to compute the full (3D) pre-conditioner near the final equilibrium state. Preliminary results show that scalability is achieved for tasks 1 and 3, with task 2 still nearing completion. The impact of this work on the rapid reconstruction of D3D plasmas using PARVMEC in the V3FIT code will be discussed. Work supported by U.S. DOE under Contract DE-AC05-00OR22725 with UT-Battelle, LLC.

Bilayer registry in a multicomponent asymmetric membrane: Dependence on lipid composition and chain length

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polley, Anirban; Mayor, Satyajit; Rao, Madan, E-mail: madan@rri.res.in, E-mail: madan@ncbs.res.in

2014-08-14

A question of considerable interest to cell membrane biology is whether phase segregated domains across an asymmetric bilayer are strongly correlated with each other and whether phase segregation in one leaflet can induce segregation in the other. We answer both these questions in the affirmative, using an atomistic molecular dynamics simulation to study the equilibrium statistical properties of a 3-component asymmetric lipid bilayer comprising an unsaturated palmitoyl-oleoyl-phosphatidyl-choline, a saturated sphingomyelin, and cholesterol with different composition ratios. Our simulations are done by fixing the composition of the upper leaflet to be at the coexistence of the liquid ordered (l{sub o})-liquid disorderedmore » (l{sub d}) phases, while the composition of the lower leaflet is varied from the phase coexistence regime to the mixed l{sub d} phase, across a first-order phase boundary. In the regime of phase coexistence in each leaflet, we find strong transbilayer correlations of the l{sub o} domains across the two leaflets, resulting in bilayer registry. This transbilayer correlation depends sensitively upon the chain length of the participating lipids and possibly other features of lipid chemistry, such as degree of saturation. We find that the l{sub o} domains in the upper leaflet can induce phase segregation in the lower leaflet, when the latter is nominally in the mixed (l{sub d}) phase.« less

Reversible shear-induced crystallization above equilibrium freezing temperature in a lyotropic surfactant system

PubMed Central

Rathee, Vikram; Krishnaswamy, Rema; Pal, Antara; Raghunathan, V. A.; Impéror-Clerc, Marianne; Pansu, Brigitte; Sood, A. K.

2013-01-01

We demonstrate a unique shear-induced crystallization phenomenon above the equilibrium freezing temperature in weakly swollen isotropic and lamellar mesophases with bilayers formed in a cationic-anionic mixed surfactant system. Synchrotron rheological X-ray diffraction study reveals the crystallization transition to be reversible under shear (i.e., on stopping the shear, the nonequilibrium crystalline phase melts back to the equilibrium mesophase). This is different from the shear-driven crystallization below , which is irreversible. Rheological optical observations show that the growth of the crystalline phase occurs through a preordering of the phase to an phase induced by shear flow, before the nucleation of the phase. Shear diagram of the phase constructed in the parameter space of shear rate vs. temperature exhibits and transitions above the equilibrium crystallization temperature , in addition to the irreversible shear-driven nucleation of in the phase below . In addition to revealing a unique class of nonequilibrium phase transition, the present study urges a unique approach toward understanding shear-induced phenomena in concentrated mesophases of mixed amphiphilic systems. PMID:23986497

Demonstrating Phase Changes.

ERIC Educational Resources Information Center

Rohr, Walter

1995-01-01

Presents two experiments that demonstrate phase changes. The first experiment explores phase changes of carbon dioxide using powdered dry ice sealed in a piece of clear plastic tubing. The second experiment demonstrates an equilibrium process in which a crystal grows in equilibrium with its saturated solution. (PVD)

Fully localized post-buckling states of cylindrical shells under axial compression

NASA Astrophysics Data System (ADS)

Kreilos, Tobias; Schneider, Tobias M.

2017-09-01

We compute nonlinear force equilibrium solutions for a clamped thin cylindrical shell under axial compression. The equilibrium solutions are dynamically unstable and located on the stability boundary of the unbuckled state. A fully localized single dimple deformation is identified as the edge state-the attractor for the dynamics restricted to the stability boundary. Under variation of the axial load, the single dimple undergoes homoclinic snaking in the azimuthal direction, creating states with multiple dimples arranged around the central circumference. Once the circumference is completely filled with a ring of dimples, snaking in the axial direction leads to further growth of the dimple pattern. These fully nonlinear solutions embedded in the stability boundary of the unbuckled state constitute critical shape deformations. The solutions may thus be a step towards explaining when the buckling and subsequent collapse of an axially loaded cylinder shell is triggered.

First-passage dynamics of linear stochastic interface models: weak-noise theory and influence of boundary conditions

NASA Astrophysics Data System (ADS)

Gross, Markus

2018-03-01

We consider a one-dimensional fluctuating interfacial profile governed by the Edwards–Wilkinson or the stochastic Mullins-Herring equation for periodic, standard Dirichlet and Dirichlet no-flux boundary conditions. The minimum action path of an interfacial fluctuation conditioned to reach a given maximum height M at a finite (first-passage) time T is calculated within the weak-noise approximation. Dynamic and static scaling functions for the profile shape are obtained in the transient and the equilibrium regime, i.e. for first-passage times T smaller or larger than the characteristic relaxation time, respectively. In both regimes, the profile approaches the maximum height M with a universal algebraic time dependence characterized solely by the dynamic exponent of the model. It is shown that, in the equilibrium regime, the spatial shape of the profile depends sensitively on boundary conditions and conservation laws, but it is essentially independent of them in the transient regime.

EnKF with closed-eye period - bridging intermittent model structural errors in soil hydrology

NASA Astrophysics Data System (ADS)

Bauser, Hannes H.; Jaumann, Stefan; Berg, Daniel; Roth, Kurt

2017-04-01

The representation of soil water movement exposes uncertainties in all model components, namely dynamics, forcing, subscale physics and the state itself. Especially model structural errors in the description of the dynamics are difficult to represent and can lead to an inconsistent estimation of the other components. We address the challenge of a consistent aggregation of information for a manageable specific hydraulic situation: a 1D soil profile with TDR-measured water contents during a time period of less than 2 months. We assess the uncertainties for this situation and detect initial condition, soil hydraulic parameters, small-scale heterogeneity, upper boundary condition, and (during rain events) the local equilibrium assumption by the Richards equation as the most important ones. We employ an iterative Ensemble Kalman Filter (EnKF) with an augmented state. Based on a single rain event, we are able to reduce all uncertainties directly, except for the intermittent violation of the local equilibrium assumption. We detect these times by analyzing the temporal evolution of estimated parameters. By introducing a closed-eye period - during which we do not estimate parameters, but only guide the state based on measurements - we can bridge these times. The introduced closed-eye period ensured constant parameters, suggesting that they resemble the believed true material properties. The closed-eye period improves predictions during periods when the local equilibrium assumption is met, but consequently worsens predictions when the assumption is violated. Such a prediction requires a description of the dynamics during local non-equilibrium phases, which remains an open challenge.

Advanced methods for preparation and characterization of infrared detector materials. [mercury cadmium telluride alloys

NASA Technical Reports Server (NTRS)

Lehoczky, S. L.; Szofran, F. R.

1981-01-01

Differential thermal analysis data were obtained on mercury cadmium telluride alloys in order to establish the liquidus temperatures for the various alloy compositions. Preliminary theoretical analyses was performed to establish the ternary phase equilibrium parameters for the metal rich region of the phase diagram. Liquid-solid equilibrium parameters were determined for the pseudobinary alloy system. Phase equilibrium was calculated and Hg(l-x) Cd(x) Te alloys were directionally solidified from pseudobinary melts. Electrical resistivity and Hall coefficient measurements were obtained.

A non-conventional discontinuous Lagrangian for viscous flow

PubMed Central

Marner, F.

2017-01-01

Drawing an analogy with quantum mechanics, a new Lagrangian is proposed for a variational formulation of the Navier–Stokes equations which to-date has remained elusive. A key feature is that the resulting Lagrangian is discontinuous in nature, posing additional challenges apropos the mathematical treatment of the related variational problem, all of which are resolvable. In addition to extending Lagrange's formalism to problems involving discontinuous behaviour, it is demonstrated that the associated equations of motion can self-consistently be interpreted within the framework of thermodynamics beyond local equilibrium, with the limiting case recovering the classical Navier–Stokes equations. Perspectives for applying the new formalism to discontinuous physical phenomena such as phase and grain boundaries, shock waves and flame fronts are provided. PMID:28386415

A non-conventional discontinuous Lagrangian for viscous flow.

PubMed

Scholle, M; Marner, F

2017-02-01

Drawing an analogy with quantum mechanics, a new Lagrangian is proposed for a variational formulation of the Navier-Stokes equations which to-date has remained elusive. A key feature is that the resulting Lagrangian is discontinuous in nature, posing additional challenges apropos the mathematical treatment of the related variational problem, all of which are resolvable. In addition to extending Lagrange's formalism to problems involving discontinuous behaviour, it is demonstrated that the associated equations of motion can self-consistently be interpreted within the framework of thermodynamics beyond local equilibrium, with the limiting case recovering the classical Navier-Stokes equations. Perspectives for applying the new formalism to discontinuous physical phenomena such as phase and grain boundaries, shock waves and flame fronts are provided.

Bifurcation analysis of a heterogeneous traffic flow model

NASA Astrophysics Data System (ADS)

Wang, Yu-Qing; Yan, Bo-Wen; Zhou, Chao-Fan; Li, Wei-Kang; Jia, Bin

2018-03-01

In this work, a heterogeneous traffic flow model coupled with the periodic boundary condition is proposed. Based on the previous models, a heterogeneous system composed of more than one kind of vehicles is considered. By bifurcation analysis, bifurcation patterns of the heterogeneous system are discussed in three situations in detail and illustrated by diagrams of bifurcation patterns. Besides, the stability analysis of the heterogeneous system is performed to test its anti-interference ability. The relationship between the number of vehicles and the stability is obtained. Furthermore, the attractor analysis is applied to investigate the nature of the heterogeneous system near its steady-state neighborhood. Phase diagrams of the process of the heterogeneous system from initial state to equilibrium state are intuitively presented.

Topography at the inner core boundary

NASA Astrophysics Data System (ADS)

Lasbleis, M.; Forquenot, Q.; Deguen, R.

2017-12-01

Topography at the inner core boundary has been proposed to explain surprising seismic observations of some regional studies. Such observations are still debatted, and numerical values of possible inner core topography have been proposed ranging from no topography to "inner core mountains" (10km heigth over lengthscales of 20km, as in Dai et al. 2012). The inner core boundary is a peculiar boundary, as it is the place where the iron alloy constituting the core freezes. The existence of a significant topography on such a boundary is possible, but unlikely. At thermodynamic equilibrium, no topography is expected, as any material above the equilibrium radius would have melted and any below would have freezed. However, mechanical forcing may push the system out of equilibrium. Dynamical topography could be forced by convective flows in the inner core or by outer core heterogeneities. A topography induced by outer core convection would be short-lived when compared to geodynamical processes in the bulk of the inner core (τ ≈ 10-100 Myears), but long-lived compared to observations. Here, we would like to give a geodynamical perspective over inner core topography. We constrain plausible amplitude of inner core topography, and discuss the implications for seismic observations. We consider topography created by viscous flows in the bulk of the inner core and by variations of growth rate on regional lengthscale due to outer core convection. This approach allows us to consider both internal and external forcings on the topography. We treat topography forcings as stochastic processes, and calculate the probability of observing a given topography. Based on preliminary results, the high values for observed topography can not be interpreted as a normal behavior of core dynamics. If confirmed, the regions are likely to be anomalous and originated from outliers in the distribution of stochastic processes.

Molecular transport and flow past hard and soft surfaces: computer simulation of model systems.

PubMed

Léonforte, F; Servantie, J; Pastorino, C; Müller, M

2011-05-11

The equilibrium and flow of polymer films and drops past a surface are characterized by the interface and surface tensions, viscosity, slip length and hydrodynamic boundary position. These parameters of the continuum description are extracted from molecular simulations of coarse-grained models. Hard, corrugated substrates are modelled by a Lennard-Jones solid while polymer brushes are studied as prototypes of soft, deformable surfaces. Four observations are discussed. (i) If the surface becomes strongly attractive or is coated with a brush, the Navier boundary condition fails to describe the effect of the surface independently of the strength and type of the flow. This failure stems from the formation of a boundary layer with an effective, higher viscosity. (ii) In the case of brush-coated surfaces, flow induces a cyclic, tumbling motion of the tethered chain molecules. Their collective motion gives rise to an inversion of the flow in the vicinity of the grafting surfaces and leads to strong, non-Gaussian fluctuations of the molecular orientations. The flow past a polymer brush cannot be described by Brinkman's equation. (iii) The hydrodynamic boundary condition is an important parameter for predicting the motion of polymer droplets on a surface under the influence of an external force. Their steady-state velocity is dictated by a balance between the power that is provided by the external force and the dissipation. If there is slippage at the liquid-solid interface, the friction at the solid-liquid interface and the viscous dissipation of the flow inside the drop will be the dominant dissipation mechanisms; dissipation at the three-phase contact line appears to be less important on a hard surface. (iv) On a soft, deformable substrate like a polymer brush, we observe a lifting-up of the three-phase contact line. Controlling the grafting density and the incompatibility between the brush and the polymer liquid we can independently tune the softness of the surface and the contact angle and thereby identify the parameters for maximizing the deformation at the three-phase contact.

Earth's Core-Mantle equilibrium and a heat sink at the Core Mantle Boundary

NASA Astrophysics Data System (ADS)

Alfe, D.; Pozzo, M.; Davies, C. J.; Gubbins, D.

2016-12-01

Chemical equilibrium between the two sides of the core mantle boundary (CMB) has longbeen debated. If the core is well mixed and in equilibrium with the inner coredisequilibrium at the CMB seems inevitable. Indeed, a number of experiments pointto a possible non-equilibrium configuration in which the core liquid iron mixture wouldbe undersaturated in oxygen. As discussed by several authors, this chemical imbalancecould result in the formation of an oxygen rich layer at the top of the core, and astratification, which could explain a seismic anomaly claimed by some authors.Here we have revisited the core-mantle equilibrium by calculating the chemical potentialof FeO in both liquid iron mixtures and solid Periclase at CMB conditions, usingfirst principles methods based on quantum mechanics and standard statistical mechanics.We find that FeO is favoured in the liquid mixture, with an equilibrium O concentrationthat is much larger than that of the bulk core. In addition, we find that the heat ofreaction of the FeO dissolution form the mantle to the core is positive, making thereaction endothermic, and therefore providing a heat sink at the top of the core.The power lost in the heat sink depends on the rate of FeO dissolution, and we discussa scenario which could result in a heat sink of several TW. This sink would absorbsome of the heat conducted along the core adiabat and reduce the CMB heat flux.

Effect of nanostructured surface configuration on evaporation and condensation characteristics of thin film liquid argon in a nano-scale confinement

NASA Astrophysics Data System (ADS)

Kuri, Subrata Kumar; Rakibuzzaman, S. M.; Sabah, Arefiny; Ahmed, Jannat; Hasan, Mohammad Nasim

2017-12-01

Molecular dynamics simulation has been carried out to go through the evaporation and condensation characteristics of thin liquid argon film in nanoscale confinement having nanostructured boundary. Nanoscale confinement under consideration consists of hot and cold parallel platinum plates at the bottom and top end of a model cuboid inside which the fluid domain comprised of liquid argon film at the bottom plate and vapor argon in between liquid argon and upper plate of the confinement. Three different confinement configurations have been considered here: (i) Both platinum plates are flat, (ii) Upper plate consisting of transverse slots and (iii) Both plates consisting of transverse slots. The height of the slots is 1.5 nm. Considering hydrophilic nature of top and bottom plates, two different high temperatures of the hot wall was set and an observation was made. For all the structures, equilibrium molecular dynamics (EMD) was performed to reach equilibrium state at 90 K. Then the lower wall is set to two different temperatures like 110 K and 250 K for all three models to perform non-equilibrium molecular dynamics (NEMD). Various system characteristics such as atomic distribution, wall heat flux, evaporative mass flux etc. have been obtained and discussed to have a clear understanding of the effect of nanotextured surface on phase change phenomena.

Kink modes and surface currents associated with vertical displacement events

NASA Astrophysics Data System (ADS)

Manickam, Janardhan; Boozer, Allen; Gerhardt, Stefan

2012-08-01

The fast termination phase of a vertical displacement event (VDE) in a tokamak is modeled as a sequence of shrinking equilibria, where the core current profile remains constant so that the safety-factor at the axis, qaxis, remains fixed and the qedge systematically decreases. At some point, the n = 1 kink mode is destabilized. Kink modes distort the magnetic field lines outside the plasma, and surface currents are required to nullify the normal component of the B-field at the plasma boundary and maintain equilibrium at finite pressure. If the plasma touches a conductor, the current can be transferred to the conductor, and may be measurable by the halo current monitors. This report describes a practical method to model the plasma as it evolves during a VDE, and determine the surface currents, needed to maintain equilibrium. The main results are that the onset conditions for the disruption are that the growth-rate of the n = 1 kink exceeds half the Alfven time and the associated surface current needed to maintain equilibrium exceeds one half of the core plasma current. This occurs when qedge drops below a low integer, usually 2. Application to NSTX provides favorable comparison with non-axisymmetric halo-current measurements. The model is also applied to ITER and shows that the 2/1 mode is projected to be the most likely cause of the final disruption.

Corner wetting during the vapor-liquid-solid growth of faceted nanowires

NASA Astrophysics Data System (ADS)

Spencer, Brian; Davis, Stephen

2016-11-01

We consider the corner wetting of liquid drops in the context of vapor-liquid-solid growth of nanowires. Specifically, we construct numerical solutions for the equilibrium shape of a liquid drop on top of a faceted nanowire by solving the Laplace-Young equation with a free boundary determined by mixed boundary conditions. A key result for nanowire growth is that for a range of contact angles there is no equilibrium drop shape that completely wets the corner of the faceted nanowire. Based on our numerical solutions we determine the scaling behavior for the singular surface behavior near corners of the nanowire in terms of the Young contact angle and drop volume.

Toroidal equilibrium states with reversed magnetic shear and parallel flow in connection with the formation of Internal Transport Barriers

NASA Astrophysics Data System (ADS)

Kuiroukidis, Ap.; Throumoulopoulos, G. N.

2015-08-01

We construct nonlinear toroidal equilibria of fixed diverted boundary shaping with reversed magnetic shear and flows parallel to the magnetic field. The equilibria have hole-like current density and the reversed magnetic shear increases as the equilibrium nonlinearity becomes stronger. Also, application of a sufficient condition for linear stability implies that the stability is improved as the equilibrium nonlinearity correlated to the reversed magnetic shear gets stronger with a weaker stabilizing contribution from the flow. These results indicate synergetic stabilizing effects of reversed magnetic shear, equilibrium nonlinearity and flow in the establishment of Internal Transport Barriers (ITBs).

Stochastic Rotation Dynamics simulations of wetting multi-phase flows

NASA Astrophysics Data System (ADS)

Hiller, Thomas; Sanchez de La Lama, Marta; Brinkmann, Martin

2016-06-01

Multi-color Stochastic Rotation Dynamics (SRDmc) has been introduced by Inoue et al. [1,2] as a particle based simulation method to study the flow of emulsion droplets in non-wetting microchannels. In this work, we extend the multi-color method to also account for different wetting conditions. This is achieved by assigning the color information not only to fluid particles but also to virtual wall particles that are required to enforce proper no-slip boundary conditions. To extend the scope of the original SRDmc algorithm to e.g. immiscible two-phase flow with viscosity contrast we implement an angular momentum conserving scheme (SRD+mc). We perform extensive benchmark simulations to show that a mono-phase SRDmc fluid exhibits bulk properties identical to a standard SRD fluid and that SRDmc fluids are applicable to a wide range of immiscible two-phase flows. To quantify the adhesion of a SRD+mc fluid in contact to the walls we measure the apparent contact angle from sessile droplets in mechanical equilibrium. For a further verification of our wettability implementation we compare the dewetting of a liquid film from a wetting stripe to experimental and numerical studies of interfacial morphologies on chemically structured surfaces.

Transpiration and film cooling boundary layer computer program. Volume 1: Numerical solutions of the turbulent boundary layer equations with equilibrium chemistry

NASA Technical Reports Server (NTRS)

Levine, J. N.

1971-01-01

A finite difference turbulent boundary layer computer program has been developed. The program is primarily oriented towards the calculation of boundary layer performance losses in rocket engines; however, the solution is general, and has much broader applicability. The effects of transpiration and film cooling as well as the effect of equilibrium chemical reactions (currently restricted to the H2-O2 system) can be calculated. The turbulent transport terms are evaluated using the phenomenological mixing length - eddy viscosity concept. The equations of motion are solved using the Crank-Nicolson implicit finite difference technique. The analysis and computer program have been checked out by solving a series of both laminar and turbulent test cases and comparing the results to data or other solutions. These comparisons have shown that the program is capable of producing very satisfactory results for a wide range of flows. Further refinements to the analysis and program, especially as applied to film cooling solutions, would be aided by the acquisition of a firm data base.

Condition of Mechanical Equilibrium at the Phase Interface with Arbitrary Geometry

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Equilibrium reconstruction in an iron core tokamak using a deterministic magnetisation model

NASA Astrophysics Data System (ADS)

Appel, L. C.; Lupelli, I.; JET Contributors

2018-02-01

In many tokamaks ferromagnetic material, usually referred to as an iron-core, is present in order to improve the magnetic coupling between the solenoid and the plasma. The presence of the iron core in proximity to the plasma changes the magnetic topology with consequent effects on the magnetic field structure and the plasma boundary. This paper considers the problem of obtaining the free-boundary plasma equilibrium solution in the presence of ferromagnetic material based on measured constraints. The current approach employs a model described by O'Brien et al. (1992) in which the magnetisation currents at the iron-air boundary are represented by a set of free parameters and appropriate boundary conditions are enforced via a set of quasi-measurements on the material boundary. This can lead to the possibility of overfitting the data and hiding underlying issues with the measured signals. Although the model typically achieves good fits to measured magnetic signals there are significant discrepancies in the inferred magnetic topology compared with other plasma diagnostic measurements that are independent of the magnetic field. An alternative approach for equilibrium reconstruction in iron-core tokamaks, termed the deterministic magnetisation model is developed and implemented in EFIT++. The iron is represented by a boundary current with the gradients in the magnetisation dipole state generating macroscopic internal magnetisation currents. A model for the boundary magnetisation currents at the iron-air interface is developed using B-Splines enabling continuity to arbitrary order; internal magnetisation currents are allocated to triangulated regions within the iron, and a method to enable adaptive refinement is implemented. The deterministic model has been validated by comparing it with a synthetic 2-D electromagnetic model of JET. It is established that the maximum field discrepancy is less than 1.5 mT throughout the vacuum region enclosing the plasma. The discrepancies of simulated magnetic probe signals are accurate to within 1% for signals with absolute magnitude greater than 100mT; in all other cases agreement is to within 1mT. The effect of neglecting the internal magnetisation currents increases the maximum discrepancy in the vacuum region to >20mT, resulting in errors of 5%-10% in the simulated probe signals. The fact that the previous model neglects the internal magnetisation currents (and also has additional free parameters when fitting the measured data) makes it unsuitable for analysing data in the absence of plasma current. The discrepancy of the poloidal magnetic flux within the vacuum vessel is to within 0.1Wb. Finally the deterministic model is applied to an equilibrium force-balance solution of a JET discharge using experimental data. It is shown that the discrepancies of the outboard separatrix position, and the outer strike-point position inferred from Thomson Scattering and Infrared camera data are much improved beyond the routine equilibrium reconstruction, whereas the discrepancy of the inner strike-point position is similar.

Modeling uptake of hydrophobic organic contaminants into polyethylene passive samplers.

PubMed

Thompson, Jay M; Hsieh, Ching-Hong; Luthy, Richard G

2015-02-17

Single-phase passive samplers are gaining acceptance as a method to measure hydrophobic organic contaminant (HOC) concentration in water. Although the relationship between the HOC concentration in water and passive sampler is linear at equilibrium, mass transfer models are needed for nonequilibrium conditions. We report measurements of organochlorine pesticide diffusion and partition coefficients with respect to polyethylene (PE), and present a Fickian approach to modeling HOC uptake by PE in aqueous systems. The model is an analytic solution to Fick's second law applied through an aqueous diffusive boundary layer and a polyethylene layer. Comparisons of the model with existing methods indicate agreement at appropriate boundary conditions. Laboratory release experiments on the organochlorine pesticides DDT, DDE, DDD, and chlordane in well-mixed slurries support the model's applicability to aqueous systems. In general, the advantage of the model is its application in the cases of well-agitated systems, low values of polyethylene-water partioning coefficients, thick polyethylene relative to the boundary layer thickness, and/or short exposure times. Another significant advantage is the ability to estimate, or at least bound, the needed exposure time to reach a desired CPE without empirical model inputs. A further finding of this work is that polyethylene diffusivity does not vary by transport direction through the sampler thickness.

Effect of grain boundaries on shock-induced phase transformation in iron bicrystals

NASA Astrophysics Data System (ADS)

Zhang, Xueyang; Wang, Kun; Zhu, Wenjun; Chen, Jun; Cai, Mengqiu; Xiao, Shifang; Deng, Huiqiu; Hu, Wangyu

2018-01-01

Non-equilibrium molecular-dynamic simulations with a modified analytic embedded-atom model potential have been performed to investigate the effect of three kinds of grain boundaries (GBs) on the martensitic transformation in iron bicrystals with three different GBs under shock loadings. Our results show that the phase transition was influenced by the GBs. All three GBs provide a nucleation site for the α → ɛ transformation in samples shock-loaded with up = 0.5 km/s, and in particular, the elastic wave can induce the phase transformation at Σ3 ⟨110⟩ twist GB, which indicates that the phase transformation can occur at Σ3 ⟨110⟩ twist GB with a much lower pressure. The effect of GBs on the stress assisted transformation (SAT) mechanisms is discussed. All variants nucleating at the vicinity of these GBs meet the maximum strain work (MSW) criterion. Moreover, all of the variants with the MSW nucleate at Σ5 ⟨001⟩ twist GB and Σ3 ⟨110⟩ tilt GB, but only part of them nucleate at Σ3 ⟨110⟩ twist GB. This is because the coincident planes between both sides of the GB would affect the slip process, which is the second stage of the martensitic transformation and influences the selection of variant. We also find that the martensitic transformation at the front end of the bicrystals would give rise to stress attenuation in samples shock-loaded with up = 0.6 km/s, which makes the GBs seem to be unfavorable to the martensitic transformation. Our findings have the potential to affect the interface engineering and material design under high pressure conditions.

Liquid-liquid transition in ST2 water

NASA Astrophysics Data System (ADS)

Liu, Yang; Palmer, Jeremy C.; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

2012-12-01

We use the weighted histogram analysis method [S. Kumar, D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M. Rosenberg, J. Comput. Chem. 13, 1011 (1992), 10.1002/jcc.540130812] to calculate the free energy surface of the ST2 model of water as a function of density and bond-orientational order. We perform our calculations at deeply supercooled conditions (T = 228.6 K, P = 2.2 kbar; T = 235 K, P = 2.2 kbar) and focus our attention on the region of bond-orientational order that is relevant to disordered phases. We find a first-order transition between a low-density liquid (LDL, ρ ≈ 0.9 g/cc) and a high-density liquid (HDL, ρ ≈ 1.15 g/cc), confirming our earlier sampling of the free energy surface of this model as a function of density [Y. Liu, A. Z. Panagiotopoulos, and P. G. Debenedetti, J. Chem. Phys. 131, 104508 (2009), 10.1063/1.3229892]. We demonstrate the disappearance of the LDL basin at high pressure and of the HDL basin at low pressure, in agreement with independent simulations of the system's equation of state. Consistency between directly computed and reweighted free energies, as well as between free energy surfaces computed using different thermodynamic starting conditions, confirms proper equilibrium sampling. Diffusion and structural relaxation calculations demonstrate that equilibration of the LDL phase, which exhibits slow dynamics, is attained in the course of the simulations. Repeated flipping between the LDL and HDL phases in the course of long molecular dynamics runs provides further evidence of a phase transition. We use the Ewald summation with vacuum boundary conditions to calculate long-ranged Coulombic interactions and show that conducting boundary conditions lead to unphysical behavior at low temperatures.

Numerically derived parametrisation of optimal RMP coil phase as a guide to experiments on ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Ryan, D. A.; Liu, Y. Q.; Li, L.; Kirk, A.; Dunne, M.; Dudson, B.; Piovesan, P.; Suttrop, W.; Willensdorfer, M.; the ASDEX Upgrade Team; the EUROfusion MST1 Team

2017-02-01

Edge localised modes (ELMs) are a repetitive MHD instability, which may be mitigated or suppressed by the application of resonant magnetic perturbations (RMPs). In tokamaks which have an upper and lower set of RMP coils, the applied spectrum of the RMPs can be tuned for optimal ELM control, by introducing a toroidal phase difference {{Δ }}{{Φ }} between the upper and lower rows. The magnitude of the outermost resonant component of the RMP field | {b}{{res}}1| (other proposed criteria are discussed herein) has been shown experimentally to correlate with mitigated ELM frequency, and to be controllable by {{Δ }}{{Φ }} (Kirk et al 2013 Plasma Phys. Control. Fusion 53 043007). This suggests that ELM mitigation may be optimised by choosing {{Δ }}{{Φ }}={{Δ }}{{{Φ }}}{{opt}}, such that | {b}{{res}}1| is maximised. However it is currently impractical to compute {{Δ }}{{{Φ }}}{{opt}} in advance of experiments. This motivates this computational study of the dependence of the optimal coil phase difference {{Δ }}{{{Φ }}}{{opt}}, on global plasma parameters {β }N and q 95, in order to produce a simple parametrisation of {{Δ }}{{{Φ }}}{{opt}}. In this work, a set of tokamak equilibria spanning a wide range of ({β }N, q 95) is produced, based on a reference equilibrium from an ASDEX Upgrade experiment. The MARS-F code (Liu et al 2000 Phys. Plasmas 7 3681) is then used to compute {{Δ }}{{{Φ }}}{{opt}} across this equilibrium set for toroidal mode numbers n = 1-4, both for the vacuum field and including the plasma response. The computational scan finds that for fixed plasma boundary shape, rotation profiles and toroidal mode number n, {{Δ }}{{{Φ }}}{{opt}} is a smoothly varying function of ({β }N, q 95). A 2D quadratic function in ({β }N, q 95) is used to parametrise {{Δ }}{{{Φ }}}{{opt}}, such that for given ({β }N, q 95) and n, an estimate of {{Δ }}{{{Φ }}}{{opt}} may be made without requiring a plasma response computation. To quantify the uncertainty of the parametrisation relative to a plasma response computation, {{Δ }}{{{Φ }}}{{opt}} is also computed using MARS-F for a set of benchmarking points. Each benchmarking point consists of a distinct free boundary equilibrium reconstructed from an ASDEX Upgrade RMP experiment, and set of experimental kinetic profiles and coil currents. Comparing the MARS-F predictions of {{Δ }}{{{Φ }}}{{opt}} for these benchmarking points to predictions of the 2D quadratic, shows that relative to a plasma response computation with MARS-F the 2D quadratic is accurate to 26.5° for n = 1, and 20.6° for n = 2. Potential sources for uncertainty are assessed.

Formation of Minor Phases in a Nickel-Based Disk Superalloy

NASA Technical Reports Server (NTRS)

Gabb, T. P.; Garg, A.; Miller, D. R.; Sudbrack, C. K.; Hull, D. R.; Johnson, D.; Rogers, R. B.; Gayda, J.; Semiatin, S. L.

2012-01-01

The minor phases of powder metallurgy disk superalloy LSHR were studied. Samples were consistently heat treated at three different temperatures for long times to approximate equilibrium. Additional heat treatments were also performed for shorter times, to then assess non-equilibrium conditions. Minor phases including MC carbides, M23C6 carbides, M3B2 borides, and sigma were identified. Their transformation temperatures, lattice parameters, compositions, average sizes and total area fractions were determined, and compared to estimates of an existing phase prediction software package. Parameters measured at equilibrium sometimes agreed reasonably well with software model estimates, with potential for further improvements. Results for shorter times representing non-equilibrium indicated significant potential for further extension of the software to such conditions, which are more commonly observed during heat treatments and service at high temperatures for disk applications.

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

PubMed Central

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

2018-01-01

It has long been known that ferromagnets undergo a phase transition from ferromagnetic to paramagnetic at the Curie temperature, associated with critical phenomena such as a divergence in the heat capacity. A ferromagnet can also be transiently demagnetized by heating it with an ultrafast laser pulse. However, to date, the connection between out-of-equilibrium and equilibrium phase transitions, or how fast the out-of-equilibrium phase transitions can proceed, was not known. By combining time- and angle-resolved photoemission with time-resolved transverse magneto-optical Kerr spectroscopies, we show that the same critical behavior also governs the ultrafast magnetic phase transition in nickel. This is evidenced by several observations. First, we observe a divergence of the transient heat capacity of the electron spin system preceding material demagnetization. Second, when the electron temperature is transiently driven above the Curie temperature, we observe an extremely rapid change in the material response: The spin system absorbs sufficient energy within the first 20 fs to subsequently proceed through the phase transition, whereas demagnetization and the collapse of the exchange splitting occur on much longer, fluence-independent time scales of ~176 fs. Third, we find that the transient electron temperature alone dictates the magnetic response. Our results are important because they connect the out-of-equilibrium material behavior to the strongly coupled equilibrium behavior and uncover a new time scale in the process of ultrafast demagnetization. PMID:29511738

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

PubMed

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

2018-03-01

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

Remapping HELENA to incompressible plasma rotation parallel to the magnetic field

NASA Astrophysics Data System (ADS)

Poulipoulis, G.; Throumoulopoulos, G. N.; Konz, C.

2016-07-01

Plasma rotation in connection to both zonal and mean (equilibrium) flows can play a role in the transitions to the advanced confinement regimes in tokamaks, as the L-H transition and the formation of internal transport barriers (ITBs). For incompressible rotation, the equilibrium is governed by a generalised Grad-Shafranov (GGS) equation and a decoupled Bernoulli-type equation for the pressure. For parallel flow, the GGS equation can be transformed to one identical in form with the usual Grad-Shafranov equation. In the present study on the basis of the latter equation, we have extended HELENA, an equilibrium fixed boundary solver. The extended code solves the GGS equation for a variety of the two free-surface-function terms involved for arbitrary Alfvén Mach number and density functions. We have constructed diverted-boundary equilibria pertinent to ITER and examined their characteristics, in particular, as concerns the impact of rotation on certain equilibrium quantities. It turns out that the rotation and its shear affect noticeably the pressure and toroidal current density with the impact on the current density being stronger in the parallel direction than in the toroidal one.

Local thermodynamic equilibrium for globally disequilibrium open systems under stress

NASA Astrophysics Data System (ADS)

Podladchikov, Yury

2016-04-01

Predictive modeling of far and near equilibrium processes is essential for understanding of patterns formation and for quantifying of natural processes that are never in global equilibrium. Methods of both equilibrium and non-equilibrium thermodynamics are needed and have to be combined. For example, predicting temperature evolution due to heat conduction requires simultaneous use of equilibrium relationship between internal energy and temperature via heat capacity (the caloric equation of state) and disequilibrium relationship between heat flux and temperature gradient. Similarly, modeling of rocks deforming under stress, reactions in system open for the porous fluid flow, or kinetic overstepping of the equilibrium reaction boundary necessarily needs both equilibrium and disequilibrium material properties measured under fundamentally different laboratory conditions. Classical irreversible thermodynamics (CIT) is the well-developed discipline providing the working recipes for the combined application of mutually exclusive experimental data such as density and chemical potential at rest under constant pressure and temperature and viscosity of the flow under stress. Several examples will be presented.

Sensitivity of equilibrium profile reconstruction to motional Stark effect measurements

NASA Astrophysics Data System (ADS)

Batha, S. H.; Levinton, F. M.; Hirshman, S. P.; Bell, M. G.; Wieland, R. M.

1996-09-01

The magnetic-field pitch-angle profile, gamma p(R) identical to tan-1(Bpol/Btor), is measured on TFTR using a motional Stark effect (MSE) polarimeter. Measured pitch angle profiles, along with kinetic profiles and external magnetic measurements, are used to compute a self-consistent equilibrium using the free-boundary variational moments equilibrium code VMEC. Uncertainties in the q profile due to uncertainties in gamma P(R), magnetic measurements and kinetic measurements are found to be small. Subsequent uncertainties in the VMEC-calculated current density and shear profiles are also small

A basic introduction to the thermodynamics of the Earth system far from equilibrium and maximum entropy production

PubMed Central

Kleidon, A.

2010-01-01

The Earth system is remarkably different from its planetary neighbours in that it shows pronounced, strong global cycling of matter. These global cycles result in the maintenance of a unique thermodynamic state of the Earth's atmosphere which is far from thermodynamic equilibrium (TE). Here, I provide a simple introduction of the thermodynamic basis to understand why Earth system processes operate so far away from TE. I use a simple toy model to illustrate the application of non-equilibrium thermodynamics and to classify applications of the proposed principle of maximum entropy production (MEP) to such processes into three different cases of contrasting flexibility in the boundary conditions. I then provide a brief overview of the different processes within the Earth system that produce entropy, review actual examples of MEP in environmental and ecological systems, and discuss the role of interactions among dissipative processes in making boundary conditions more flexible. I close with a brief summary and conclusion. PMID:20368248

An equilibrium model for the coupled ocean-atmosphere boundary layer in the tropics

NASA Technical Reports Server (NTRS)

Sui, C.-H.; Lau, K.-M.; Betts, Alan K.

1991-01-01

An atmospheric convective boundary layer (CBL) model is coupled to an ocean mixed-layer (OML) model in order to study the equilibrium state of the coupled system in the tropics, particularly in the Pacific region. The equilibrium state of the coupled system is solved as a function of sea-surface temperature (SST) for a given surface wind and as a function of surface wind for a given SST. It is noted that in both cases, the depth of the CBL and OML increases and the upwelling below the OML decreases, corresponding to either increasing SST or increasing surface wind. The coupled ocean-atmosphere model is solved iteratively as a function of surface wind for a fixed upwelling and a fixed OML depth, and it is observed that SST falls with increasing wind in both cases. Realistic gradients of mixed-layer depth and upwelling are observed in experiments with surface wind and SST prescribed as a function of longitude.

A basic introduction to the thermodynamics of the Earth system far from equilibrium and maximum entropy production.

PubMed

Kleidon, A

2010-05-12

The Earth system is remarkably different from its planetary neighbours in that it shows pronounced, strong global cycling of matter. These global cycles result in the maintenance of a unique thermodynamic state of the Earth's atmosphere which is far from thermodynamic equilibrium (TE). Here, I provide a simple introduction of the thermodynamic basis to understand why Earth system processes operate so far away from TE. I use a simple toy model to illustrate the application of non-equilibrium thermodynamics and to classify applications of the proposed principle of maximum entropy production (MEP) to such processes into three different cases of contrasting flexibility in the boundary conditions. I then provide a brief overview of the different processes within the Earth system that produce entropy, review actual examples of MEP in environmental and ecological systems, and discuss the role of interactions among dissipative processes in making boundary conditions more flexible. I close with a brief summary and conclusion.

Asymptotic stability of shear-flow solutions to incompressible viscous free boundary problems with and without surface tension

NASA Astrophysics Data System (ADS)

Tice, Ian

2018-04-01

This paper concerns the dynamics of a layer of incompressible viscous fluid lying above a rigid plane and with an upper boundary given by a free surface. The fluid is subject to a constant external force with a horizontal component, which arises in modeling the motion of such a fluid down an inclined plane, after a coordinate change. We consider the problem both with and without surface tension for horizontally periodic flows. This problem gives rise to shear-flow equilibrium solutions, and the main thrust of this paper is to study the asymptotic stability of the equilibria in certain parameter regimes. We prove that there exists a parameter regime in which sufficiently small perturbations of the equilibrium at time t=0 give rise to global-in-time solutions that return to equilibrium exponentially in the case with surface tension and almost exponentially in the case without surface tension. We also establish a vanishing surface tension limit, which connects the solutions with and without surface tension.

Tutorial: Determination of thermal boundary resistance by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Liang, Zhi; Hu, Ming

2018-05-01

Due to the high surface-to-volume ratio of nanostructured components in microelectronics and other advanced devices, the thermal resistance at material interfaces can strongly affect the overall thermal behavior in these devices. Therefore, the thermal boundary resistance, R, must be taken into account in the thermal analysis of nanoscale structures and devices. This article is a tutorial on the determination of R and the analysis of interfacial thermal transport via molecular dynamics (MD) simulations. In addition to reviewing the commonly used equilibrium and non-equilibrium MD models for the determination of R, we also discuss several MD simulation methods which can be used to understand interfacial thermal transport behavior. To illustrate how these MD models work for various interfaces, we will show several examples of MD simulation results on thermal transport across solid-solid, solid-liquid, and solid-gas interfaces. The advantages and drawbacks of a few other MD models such as approach-to-equilibrium MD and first-principles MD are also discussed.

Theoretical Aspects of Differential Scanning Calorimetry as a Tool for the Studies of Equilibrium Thermodynamics in Pharmaceutical Solid Phase Transitions.

PubMed

Faroongsarng, Damrongsak

2016-06-01

Although differential scanning calorimetry (DSC) is a non-equilibrium technique, it has been used to gain energetic information that involves phase equilibria. DSC has been widely used to characterize the equilibrium melting parameters of small organic pharmaceutical compounds. An understanding of how DSC measures an equilibrium event could make for a better interpretation of the results. The aim of this mini-review was to provide a theoretical insight into the DSC measurement to obtain the equilibrium thermodynamics of a phase transition especially the melting process. It was demonstrated that the heat quantity obtained from the DSC thermogram (ΔH) was related to the thermodynamic enthalpy of the phase transition (ΔH (P) ) via: ΔH = ΔH (P) /(1 + K (- 1)) where K was the equilibrium constant. In melting, the solid and liquefied phases presumably coexist resulting in a null Gibbs free energy that produces an infinitely larger K. Thus, ΔH could be interpreted as ΔH (P). Issues of DSC investigations on melting behavior of crystalline solids including polymorphism, degradation impurity due to heating in situ, and eutectic melting were discussed. In addition, DSC has been a tool for determination of the impurity based on an ideal solution of the melt that is one of the official methods used to establish the reference standard.

Molecular-dynamics simulation of a model with incommensurate phases

NASA Astrophysics Data System (ADS)

Parlinski, Krzysztof

1987-06-01

Two-dimensional models of displacive and order-disorder behavior, in the form of crystallites with free boundary conditions and with one-dimensional incommensurate and/or commensurate phases, have been studied using the molecular-dynamics method. The incommensurate phase can be characterized with any wave vector by the appropriate choice of potential-energy parameters. The ground-state devil's staircases of the models are complete. By a series of cooling runs the phase diagram is established. The map of the particle configuration, a result of the cooling run, formed a nonideal incommensurate phase. In the diffraction pattern of that configuration the intensities of the satellites, especially those of higher order, are considerably lower. The displacive system shows a soft, underdamped phonon mode, which with lowering temperature condenses at the critical wave vector, producing the incommensurate phase, in which the phase and amplitude modes are observed. The phase-mode dispersion curve does not show a gap. Adding 2% point defects to the system does not influence the phase and amplitude modes. The kinetics of the variation of the wave-vector modulation of the incommensurate phase has also been studied. The relevant non- equilibrium devil's staircase exhibits quasisteps at irrational numbers which are attributed to the nucleation and growth of new incommensurate periods observed as a stripple. Examples of nucleation inside and at the edges of the crystallite are given. Point defects hinder the propagation of the deperiodization line which borders the stripple.

Impact of Compound Hydrate Dynamics on Phase Boundary Changes

NASA Astrophysics Data System (ADS)

Osegovic, J. P.; Max, M. D.

2006-12-01

Compound hydrate reactions are affected by the local concentration of hydrate forming materials (HFM). The relationship between HFM composition and the phase boundary is as significant as temperature and pressure. Selective uptake and sequestration of preferred hydrate formers (PF) has wide ranging implications for the state and potential use of natural hydrate formation, including impact on climate. Rising mineralizing fluids of hydrate formers (such as those that occur on Earth and are postulated to exist elsewhere in the solar system) will sequester PF before methane, resulting in a positive relationship between depth and BTU content as ethane and propane are removed before methane. In industrial settings the role of preferred formers can separate gases. When depressurizing gas hydrate to release the stored gas, the hydrate initial composition will set the decomposition phase boundary because the supporting solution takes on the composition of the hydrate phase. In other settings where hydrate is formed, transported, and then dissociated, similar effects can control the process. The behavior of compound hydrate systems can primarily fit into three categories: 1) In classically closed systems, all the material that can form hydrate is isolated, such as in a sealed laboratory vessel. In such systems, formation and decomposition are reversible processes with observed hysteresis related to mass or heat transfer limitations, or the order and magnitude in which individual hydrate forming gases are taken up from the mixture and subsequently released. 2) Kinetically closed systems are exposed to a solution mass flow across a hydrate mass. These systems can have multiple P-T phase boundaries based on the local conditions at each face of the hydrate mass. A portion of hydrate that is exposed to fresh mineralizing solution will contain more preferred hydrate formers than another portion that is exposed to a partially depleted solution. Examples of kinetically closed systems include pipeline blockages and natural hydrate concentrations associated with upwelling fluids in marine sediments. 3) In open systems, mass can either flow into or out of a system. In such situations compound hydrate will form or decompose to re-establish chemical equilibrium. This is accomplished by 1) loading/consuming a preferred hydrate former to/from the surroundings, 2) lowering/raising the temperature of the system, and 3) increasing the local pressure. Examples of this type of system include hydrate produced for low pressure transport, depressurized or superheated hydrate settings (pipeline remediation or energy recovery), or in an industrial process where formation of compound hydrates may be used to separate and concentrate gases from a mixture. The relationship between composition and the phase boundary is as important as pressure and temperature effects. Composition is less significant for simple hydrates where the hydrate behaves as a one-component mineral, but for compound hydrate, feedback between pressure, temperature, and composition can result in complex system behavior.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jain, Divya; Isheim, Dieter; Seidman, David N.

HSLA-115 is a newly developed Cu-bearing high-strength low-carbon martensitic steel for use in Naval structural applications. This research provides, for the first time, a comprehensive compositional analysis of carbon redistribution and associated complex phase transformations in an isothermal aging study of HSLA-115 at 823 K (550 °C). Specifically, we characterize carbon segregation at lath boundaries, grain-refining niobium carbonitrides, cementite, and secondary hardening M2C carbides, in addition to copper precipitation, by 3D atom probe tomography (APT). Segregation of carbon (3 to 6 at. pct C) is observed at martensitic lath boundaries in the as-quenched and 0.12-hour aged microstructures. On further aging,more » carbon redistributes itself forming cementite and M2C carbides. Niobium carbonitride precipitates do not dissolve during the austenitizing treatment and are inherited in the as-quenched and aged microstructures; these are characterized along with cementite by synchrotron X-ray diffraction and APT. Sub-nanometer-sized M2C carbide precipitates are observed after the formation of Cu precipitates, co-located with the latter, indicating heterogeneous nucleation of M2C. The temporal evolution of the composition and morphology of M2C carbides at 823 K (550 °C) is described using APT; their precipitation kinetics is intertwined with Cu precipitates, affecting the bulk mechanical properties of HSLA-115. Phase compositions determined by APT are compared with computed compositions at thermodynamic equilibrium using ThermoCalc.« less

Metastable and equilibrium phase formation in sputter-deposited Ti/Al multilayer thin films

NASA Astrophysics Data System (ADS)

Lucadamo, G.; Barmak, K.; Lavoie, C.; Cabral, C., Jr.; Michaelsen, C.

2002-06-01

The sequence and kinetics of metastable and equilibrium phase formation in sputter deposited multilayer thin films was investigated by combining in situ synchrotron x-ray diffraction (XRD) with ex situ electron diffraction and differential scanning calorimetry (DSC). The sequence included both cubic and tetragonal modifications of the equilibrium TiAl3 crystal structure. Values for the formation activation energies of the various phases in the sequence were determined using the XRD and DSC data obtained here, as well as activation energy data reported in the literature.

Thermodynamic analysis of the formation of tetragonal bainite in steels

NASA Astrophysics Data System (ADS)

Mirzayev, D. A.; Mirzoev, A. A.; Buldashev, I. V.; Okishev, K. Yu.

2017-06-01

In the articles of Bkhadeshia, a new class of high-strength steels based on the structure of carbidefree bainite with an enhanced carbon content has been developed. According to Bkhadeshia, the main factor responsible for the high solubility of carbon is the occurrence of a tetragonality of the bainite lattice. To check this effect, in this article, the theory of tetragonality of martensite of iron alloys developed by Zener and Khachaturyan was applied to bainite under the assumption that the precipitation of carbides is prohibited. Equations for the chemical potentials of carbon and iron in austenite and in tetragonal ferrite have been derived. The equilibrium of these phases has been considered, and the calculations of the boundary concentrations of carbon and iron at different temperatures (300-1000 K) and at different parameters of the deformation interaction λ0 have been performed. The rigorous calculations confirmed Bkhadeshia's hypothesis that the suppression of the carbide formation during the formation of bainite leads to an increase in the carbon solubility in the bcc phase.

Multicomponent homogeneous alloys and method for making same

DOEpatents

Dutta, Partha S.; Miller, Thomas R.

2003-09-02

The present application discloses a method for preparing a homogeneous ternary or quaternary alloy from a quaternary melt. The method includes providing a family of phase diagrams for the quaternary melt which shows (i) composition/temperature data, (ii) tie lines connecting equilibrium liquid and solid compositions, and (iii) isotherms representing boundaries of a miscibility gap. Based on the family of phase diagrams, a quaternary melt composition and an alloy growth temperature is selected. A quaternary melt having the selected quaternary melt composition is provided and a ternary or quaternary alloy is grown from the quaternary melt at the selected alloy growth temperature. A method for making homogeneous ternary or quaternary alloy from a ternary or quaternary melt is also disclosed, as are homogeneous quaternary single-crystal alloys which are substantially free from crystal defects and which have the formula A.sub.x B.sub.1-x C.sub.y D.sub.1-y, x and y being the same or different and in the range of 0.001 to 0.999.

High-pressure metallization of FeO and implications for the earth's core

NASA Technical Reports Server (NTRS)

Knittle, Elise; Jeanloz, Raymond

1986-01-01

The phase diagram of FeO has been experimentally determined to pressures of 155 GPa and temperatures of 4000 K using shock-wave and diamond-cell techniques. A metallic phase of FeO is observed at pressures greater than 70 GPa and temperatures exceeding 1000 K. The metallization of FeO at high pressures implies that oxygen can be present as the light alloying element of the earth's outer core, in accord with the geochemical predictions of Ringwood (1977 and 1979). The high pressures necessary for this metallization suggest that the core has acquired its composition well after the initial stages of the earth's accretion. Direct experimental observations at elevated pressures and temperatures indicate that core-forming alloy can react chemically with oxides such as those forming the mantle. The core and mantle may never have reached complete chemical equilibrium, however. If this is the case, the core-mantle boundary is likely to be a zone of active chemical reactions.

Ternary liquid-liquid equilibrium for eugenol + tert-butanol + water system at 303.15 and 323.15K and atmospheric pressure

NASA Astrophysics Data System (ADS)

Sucipto, Retno Kumala Hesti; Kuswandi, Wibawa, Gede

2017-05-01

The objective of this study was to determine ternary liquid-liquid equilibrium for eugenol + tert-butanol + water system at 303.15 and 323.15K and atmospheric pressure. Using 25 mL equilibrium cell equipped jacketted water connected to water bath to maintain equilibrium temperature constant. The procedure of this experiment was conducted by inserting mixture of eugenol + tert-butanol + water system at certain composition into equilibrium cell. The solution was stirred for 4 hours and then was allowed for 20 hours in order to separate aqueous and organic phases completely. The temperature equilibrium cell of and the atmosphere pressure were recorded as equilibrium temperature and pressure for each measurenment. The equilibrium compositions of each phase were analyzed using Gas Chromatography. The experimental data obtained in this work were correlated with NRTL and UNIQUAC models with root mean square deviation between esperimental and calculated equilibrium compositions of 0.03% and 0.04% respectively.

β-distribution for Reynolds stress and turbulent heat flux in relaxation turbulent boundary layer of compression ramp

NASA Astrophysics Data System (ADS)

Hu, YanChao; Bi, WeiTao; Li, ShiYao; She, ZhenSu

2017-12-01

A challenge in the study of turbulent boundary layers (TBLs) is to understand the non-equilibrium relaxation process after sep-aration and reattachment due to shock-wave/boundary-layer interaction. The classical boundary layer theory cannot deal with the strong adverse pressure gradient, and hence, the computational modeling of this process remains inaccurate. Here, we report the direct numerical simulation results of the relaxation TBL behind a compression ramp, which reveal the presence of intense large-scale eddies, with significantly enhanced Reynolds stress and turbulent heat flux. A crucial finding is that the wall-normal profiles of the excess Reynolds stress and turbulent heat flux obey a β-distribution, which is a product of two power laws with respect to the wall-normal distances from the wall and from the boundary layer edge. In addition, the streamwise decays of the excess Reynolds stress and turbulent heat flux also exhibit power laws with respect to the streamwise distance from the corner of the compression ramp. These results suggest that the relaxation TBL obeys the dilation symmetry, which is a specific form of self-organization in this complex non-equilibrium flow. The β-distribution yields important hints for the development of a turbulence model.

Motility-Induced Phase Separation

NASA Astrophysics Data System (ADS)

Cates, Michael E.; Tailleur, Julien

2015-03-01

Self-propelled particles include both self-phoretic synthetic colloids and various microorganisms. By continually consuming energy, they bypass the laws of equilibrium thermodynamics. These laws enforce the Boltzmann distribution in thermal equilibrium: The steady state is then independent of kinetic parameters. In contrast, self-propelled particles tend to accumulate where they move more slowly. They may also slow down at high density for either biochemical or steric reasons. This creates positive feedback, which can lead to motility-induced phase separation (MIPS) between dense and dilute fluid phases. At leading order in gradients, a mapping relates variable-speed, self-propelled particles to passive particles with attractions. This deep link to equilibrium phase separation is confirmed by simulations but generally breaks down at higher order in gradients: New effects, with no equilibrium counterpart, then emerge. We give a selective overview of the fast-developing field of MIPS, focusing on theory and simulation but including a brief speculative survey of its experimental implications.

Stability and bifurcation analysis on a ratio-dependent predator-prey model with time delay

NASA Astrophysics Data System (ADS)

Xu, Rui; Gan, Qintao; Ma, Zhien

2009-08-01

A ratio-dependent predator-prey model with time delay due to the gestation of the predator is investigated. By analyzing the corresponding characteristic equations, the local stability of a positive equilibrium and a semi-trivial boundary equilibrium is discussed, respectively. Further, it is proved that the system undergoes a Hopf bifurcation at the positive equilibrium. Using the normal form theory and the center manifold reduction, explicit formulae are derived to determine the direction of bifurcations and the stability and other properties of bifurcating periodic solutions. By means of an iteration technique, sufficient conditions are obtained for the global attractiveness of the positive equilibrium. By comparison arguments, the global stability of the semi-trivial equilibrium is also addressed. Numerical simulations are carried out to illustrate the main results.

Integral equation theory study on the phase separation in star polymer nanocomposite melts.

PubMed

Zhao, Lei; Li, Yi-Gui; Zhong, Chongli

2007-10-21

The polymer reference interaction site model theory is used to investigate phase separation in star polymer nanocomposite melts. Two kinds of spinodal curves were obtained: classic fluid phase boundary for relatively low nanoparticle-monomer attraction strength and network phase boundary for relatively high nanoparticle-monomer attraction strength. The network phase boundaries are much more sensitive with nanoparticle-monomer attraction strength than the fluid phase boundaries. The interference among the arm number, arm length, and nanoparticle-monomer attraction strength was systematically investigated. When the arm lengths are short, the network phase boundary shows a marked shift toward less miscibility with increasing arm number. When the arm lengths are long enough, the network phase boundaries show opposite trends. There exists a crossover arm number value for star polymer nanocomposite melts, below which the network phase separation is consistent with that of chain polymer nanocomposite melts. However, the network phase separation shows qualitatively different behaviors when the arm number is larger than this value.

On the reversibility of the Meissner effect and the angular momentum puzzle

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hirsch, J.E., E-mail: jhirsch@ucsd.edu

It is generally believed that the laws of thermodynamics govern superconductivity as an equilibrium state of matter, and hence that the normal-superconductor transition in a magnetic field is reversible under ideal conditions. Because eddy currents are generated during the transition as the magnetic flux changes, the transition has to proceed infinitely slowly to generate no entropy. Experiments showed that to a high degree of accuracy no entropy was generated in these transitions. However, in this paper we point out that for the length of times over which these experiments extended, a much higher degree of irreversibility due to decay ofmore » eddy currents should have been detected than was actually observed. We also point out that within the conventional theory of superconductivity no explanation exists for why no Joule heat is generated in the superconductor to normal transition when the supercurrent stops. In addition we point out that within the conventional theory of superconductivity no mechanism exists for the transfer of momentum between the supercurrent and the body as a whole, which is necessary to ensure that the transition in the presence of a magnetic field respects momentum conservation. We propose a solution to all these questions based on the alternative theory of hole superconductivity. The theory proposes that in the normal-superconductor transition there is a flow and backflow of charge in direction perpendicular to the phase boundary when the phase boundary moves. We show that this flow and backflow explains the absence of Joule heat generated by Faraday eddy currents, the absence of Joule heat generated in the process of the supercurrent stopping, and the reversible transfer of momentum between the supercurrent and the body, provided the current carriers in the normal state are holes. - Highlights: • The normal-superconductor phase transition is reversible. • Within the conventional theory, Foucault currents give rise to irreversibility. • To suppress Foucault currents, charge has to flow in direction perpendicular to the phase boundary. • The charge carriers have to be holes. • This solves also the angular momentum puzzle associated with the Meissner effect.« less

Magnetospheric equilibrium configurations and slow adiabatic convection

NASA Technical Reports Server (NTRS)

Voigt, Gerd-Hannes

1986-01-01

This review paper demonstrates how the magnetohydrostatic equilibrium (MHE) theory can be used to describe the large-scale magnetic field configuration of the magnetosphere and its time evolution under the influence of magnetospheric convection. The equilibrium problem is reviewed, and levels of B-field modelling are examined for vacuum models, quasi-static equilibrium models, and MHD models. Results from two-dimensional MHE theory as they apply to the Grad-Shafranov equation, linear equilibria, the asymptotic theory, magnetospheric convection and the substorm mechanism, and plasma anisotropies are addressed. Results from three-dimensional MHE theory are considered as they apply to an intermediate analytical magnetospheric model, magnetotail configurations, and magnetopause boundary conditions and the influence of the IMF.

A pseudo-3D approach based on electron backscatter diffraction and backscatter electron imaging to study the character of phase boundaries between Mg and long period stacking ordered phase in a Mg–2Y–Zn alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Afshar, Mehran, E-mail: m.afshar@mpie.de; Zaefferer, Stefan, E-mail: s.zaefferer@mpie.de

2015-03-15

In Mg–2 at.% Y–1 at.% Zn alloys, the LPSO (Long Period Stacking Ordered) phase is important to improve mechanical properties of the material. The aim of this paper is to present a study on the phase boundary character in these two-phase alloys. Using EBSD pattern analysis it was found that the 24R structure is the dominant LPSO phase structure in the current alloy. The phase boundary character between the Mg matrix and the LPSO phase was investigated using an improved pseudo-3D EBSD (electron backscatter diffraction) technique in combination with BSE or SE (backscatter or secondary electron) imaging. A large amountmore » of very low-angle phase boundaries was detected. The (0 0 0 2) plane in the Mg matrix which is parallel to the (0 0 0 24) plane in the LPSO phase was found to be the most frequent plane for these phase boundaries. This plane is supposed to be the habit plane of the eutectic co-solidification of the Mg matrix and the LPSO phase. - Highlights: • It is shown that for the investigated alloy the LPSO phase has mainly 24R crystal structure. • A new method is presented which allows accurate determination of the 5-parameter grain or phase boundary character. • It is found that the low-angle phase boundaries appearing in the alloy all have basal phase boundary planes.« less

Turbulence measurements in hypersonic shock-wave boundary-layer interaction flows

NASA Technical Reports Server (NTRS)

Mikulla, V.; Horstman, C. C.

1976-01-01

Turbulent intensity and Reynolds shear stress measurements are presented for two nonadiabatic hypersonic shock-wave boundary-layer interaction flows, one with and one without separation. These measurements were obtained using a new hot-wire probe specially designed for heated flows. Comparison of the separated and attached flows shows a significant increase above equilibrium values in the turbulent intensity and shear stress downstream of the interaction region for the attached case, while for the separated case, the turbulent fluxes remain close to equilibrium values. This effect results in substantial differences in turbulence lifetime for the two flows. We propose that these differences are due to a coupling between the turbulent energy and separation bubble unsteadiness, a hypothesis supported by the statistical properties of the turbulent fluctuations.

A Dynamical Analysis of a Piecewise Smooth Pest Control SI Model

NASA Astrophysics Data System (ADS)

Liu, Bing; Liu, Wanbo; Tao, Fennmei; Kang, Baolin; Cong, Jiguang

In this paper, we propose a piecewise smooth SI pest control system to model the process of spraying pesticides and releasing infectious pests. We assume that the pest population consists of susceptible pests and infectious pests, and that the disease spreads horizontally between pests. We take the susceptible pest as the control index on whether to implement chemical control and biological control strategies. Based on the theory of Filippov system, the sliding-mode domain and conditions for the existence of real equilibria, virtual equilibria, pseudo-equilibrium and boundary equilibria are given. Further, we show the global stability of real equilibria (or boundary equilibria) and pseudo-equilibrium. Our results can provide theoretical guidance for the problem of pest control.

Active Brownian particles near straight or curved walls: Pressure and boundary layers

NASA Astrophysics Data System (ADS)

Duzgun, Ayhan; Selinger, Jonathan V.

2018-03-01

Unlike equilibrium systems, active matter is not governed by the conventional laws of thermodynamics. Through a series of analytic calculations and Langevin dynamics simulations, we explore how systems cross over from equilibrium to active behavior as the activity is increased. In particular, we calculate the profiles of density and orientational order near straight or circular walls and show the characteristic width of the boundary layers. We find a simple relationship between the enhancements of density and pressure near a wall. Based on these results, we determine how the pressure depends on wall curvature and hence make approximate analytic predictions for the motion of curved tracers, as well as the rectification of active particles around small openings in confined geometries.

Estimated Performance of Radial-Flow Exit Nozzles for Air in Chemical Equilibrium

NASA Technical Reports Server (NTRS)

Englert, Gerald W.; Kochendorfer, Fred D.

1959-01-01

The thrust, boundary-layer, and heat-transfer characteristics were computed for nozzles having radial flow in the divergent part. The working medium was air in chemical equilibrium, and the boundary layer was assumed to be all turbulent. Stagnation pressure was varied from 1 to 32 atmospheres, stagnation temperature from 1000 to 6000 R, and wall temperature from 1000 to 3000 R. Design pressure ratio was varied from 5 to 320, and operating pressure ratio was varied from 0.25 to 8 times the design pressure ratio. Results were generalized independent of divergence angle and were also generalized independent of stagnation pressure in the temperature range of 1000 to 3000 R. A means of determining the aerodynamically optimum wall angle is provided.

Ozone chemical equilibrium in the extended mesopause under the nighttime conditions

NASA Astrophysics Data System (ADS)

Belikovich, M. V.; Kulikov, M. Yu.; Grygalashvyly, M.; Sonnemann, G. R.; Ermakova, T. S.; Nechaev, A. A.; Feigin, A. M.

2018-01-01

For retrieval of atomic oxygen and atomic hydrogen via ozone observations in the extended mesopause region (∼70-100 km) under nighttime conditions, an assumption on photochemical equilibrium of ozone is often used in research. In this work, an assumption on chemical equilibrium of ozone near mesopause region during nighttime is proofed. We examine 3D chemistry-transport model (CTM) annual calculations and determine the ratio between the correct (modeled) distributions of the O3 density and its equilibrium values depending on the altitude, latitude, and season. The results show that the retrieval of atomic oxygen and atomic hydrogen distributions using an assumption on ozone chemical equilibrium may lead to large errors below ∼81-87 km. We give simple and clear semi-empirical criterion for practical utilization of the lower boundary of the area with ozone's chemical equilibrium near mesopause.

Insulin Particle Formation in Supersaturated Aqueous Solutions of Poly(Ethylene Glycol)

PubMed Central

Bromberg, Lev; Rashba-Step, Julia; Scott, Terrence

2005-01-01

Protein microspheres are of particular utility in the field of drug delivery. A novel, completely aqueous, process of microsphere fabrication has been devised based on controlled phase separation of protein from water-soluble polymers such as polyethylene glycols. The fabrication process results in the formation of spherical microparticles with narrow particle size distributions. Cooling of preheated human insulin-poly(ethylene glycol)-water solutions results in the facile formation of insulin particles. To map out the supersaturation conditions conducive to particle nucleation and growth, we determined the temperature- and concentration-dependent boundaries of an equilibrium liquid-solid phase separation. The kinetics of formation of microspheres were followed by dynamic and continuous-angle static light scattering techniques. The presence of PEG at a pH that was close to the protein's isoelectric point resulted in rapid nucleation and growth. The time elapsed from the moment of creation of a supersaturated solution and the detection of a solid phase in the system (the induction period, tind) ranged from tens to several hundreds of seconds. The dependence of tind on supersaturation could be described within the framework of classical nucleation theory, with the time needed for the formation of a critical nucleus (size <10 nm) being much longer than the time of the onset of particle growth. The growth was limited by cluster diffusion kinetics. The interfacial energies of the insulin particles were determined to be 3.2–3.4 and 2.2 mJ/m2 at equilibrium temperatures of 25 and 37°C, respectively. The insulin particles formed as a result of the process were monodisperse and uniformly spherical, in clear distinction to previously reported processes of microcrystalline insulin particle formation. PMID:16254391

Plasma Boundary Collisionless Absorption Effects in the Loading of RF Conductors,

DTIC Science & Technology

1979-10-01

a quasi-thermodynamic equilibrium between the charged particles and the applied RF potential. It is clear that the effect of external magnetic fields...AO-AOBI 115 CALIFORNIA UNIV LOS ANBELES PLASMA PHYSICS BROUP F/6O 20/9 PLASMA BOUNDARY COLLISIONLESS ABSORPTION EFFECTS IN THE LbADINGS-E*IC(U) OCT...79 B J MORALES N00OOIATB-C-0NA NLASIED PPB-435 NL mii-hiiiii PLASMA BOUNDARY COLLISIONLESS ABSORPTION EFFECTS IN THE LOADING OF ONDUCTOR) (𔃻.J. Oral

Further results on the stagnation point boundary layer with hydrogen injection.

NASA Technical Reports Server (NTRS)

Wu, P.; Libby, P. A.

1972-01-01

The results of an earlier paper on the behavior of the boundary layer at an axisymmetric stagnation with hydrogen injection into a hot external airstream are extended to span the entire range from essentially frozen to essentially equilibrium flow. This extension is made possible by the employment of finite difference methods; the accurate treatment of the boundary conditions at 'infinity,' the differencing technique employed and the formulation resulting in block tri-diagonal matrices are slight variants in the present work.

The system CaO-MgO-SiO2-CO2 at 1 GPa, metasomatic wehrlites, and primary carbonatite magmas

NASA Astrophysics Data System (ADS)

Lee, W. J.; Wyllie, P. J.

New experimental data in CaO-MgO-SiO2-CO2 at 1GPa define the vapor-saturated silicate-carbonate liquidus field boundary involving primary minerals calcite, forsterite and diopside. The eutectic reaction for melting of model calcite (1% MC)-wehrlite at 1GPa is at 1100°C, with liquid composition (by weight) 72% CaCO3 (CC), 9% MgCO3 (MC), and 18% CaMgSi2O6 (Di). These data combined with previous results permit construction of the isotherm-contoured vapor-saturated liquidus surface for the calcite/dolomite field, and part of the adjacent forsterite and diopside fields. Nearly pure calcite crystals in mantle xenoliths cannot represent equilibrium liquids. We recently determined the complete vapor-saturated liquidus surface between carbonates and model peridotites at 2.7GPa the peritectic reaction for dolomite (25% MC)-wehrlite at 2.7GPa occurs at 1300°C, with liquid composition 60% CC, 29% MC, and 11% Di. The liquidus field boundaries on these two surfaces provide the road-map for interpretation of magmatic processes in various peridotite-CO2 systems at depths between the Moho and about 100km. Relationships among kimberlites, melilitites, carbonatites and the liquidus phase boundaries are discussed. Experimental data for carbonatite liquid protected by metasomatic wehrlite have been reported. The liquid trends directly from dolomitic towards CaCO3 with decreasing pressure. The 1.5GPa liquid contains 87% CC and 4% Di, much lower in silicate components than our phase boundary. However, the liquids contain approximately the same CaCO3 (90+/- 1wt%) in terms of only carbonate components. For CO2-bearing mantle, all magmas at depth must pass through initial dolomitic compositions. Rising dolomitic carbonatite melt will vesiculate and may erupt as primary magmas through cracks from about 70km. If it percolates through metasomatic wehrlite from 70km toward the Moho at 35-40km, primary calcic siliceous carbonatite magma can be generated with silicate content at least 11-18% (70-40km) on the silicate-carbonate boundary.

Critical fluid thermal equilibration experiment (19-IML-1)

NASA Technical Reports Server (NTRS)

Wilkinson, R. Allen

1992-01-01

Gravity sometimes blocks all experimental techniques of making a desired measurement. Any pure fluid possesses a liquid-vapor critical point. It is defined by a temperature, pressure, and density state in thermodynamics. The critical issue that this experiment attempts to understand is the time it takes for a sample to reach temperature and density equilibrium as the critical point is approached; is it infinity due to mass and thermal diffusion, or do pressure waves speed up energy transport while mass is still under diffusion control. The objectives are to observe: (1) large phase domain homogenization without and with stirring; (2) time evolution of heat and mass after temperature step is applied to a one phase equilibrium sample; (3) phase evolution and configuration upon going two phase from a one phase equilibrium state; (4) effects of stirring on a low g two phase configuration; (5) two phase to one phase healing dynamics starting from a two phase low g configuration; and (6) effects of shuttle acceleration events on spatially and temporally varying compressible critical fluid dynamics.

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

PubMed

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

2017-11-02

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

Phase equilibrium of methane and nitrogen at low temperatures - Application to Titan

NASA Technical Reports Server (NTRS)

Kouvaris, Louis C.; Flasar, F. M.

1991-01-01

Since the vapor phase composition of Titan's methane-nitrogen lower atmosphere is uniquely determined as a function of the Gibbs phase rule, these data are presently computed via integration of the Gibbs-Duhem equation. The thermodynamic consistency of published measurements and calculations of the vapor phase composition is then examined, and the saturated mole fraction of gaseous methane is computed as a function of altitude up to the 700-mbar level. The mole fraction is found to lie approximately halfway between that computed from Raoult's law, for a gas in equilibrium with an ideal solution of liquid nitrogen and methane, and that for a gas in equilibrium with pure liquid methane.

Interface structures and twinning mechanisms of {1¯012} twins in hexagonal metals

DOE PAGES

Gong, Mingyu; Hirth, John P.; Liu, Yue; ...

2017-06-07

In this paper, a controversy concerning the description of {1¯012} {1¯012} twinning, whether it is shear-shuffle or pure glide-shuffle or pure shuffle, has developed. There is disagreement about the interpretation of transmission electron microscopic observations, atomistic simulations and theories for twin growth. In this article, we highlight the atomic-level, characteristic, equilibrium and non-equilibrium boundaries and corresponding boundary defects associated with the three-dimensional ‘normal’, ‘forward’ and ‘lateral’ propagation of {1¯011} growth/annealing and deformation twins. Although deformation twin boundaries (TBs) after recovery exhibit some similarity to growth/annealing TBs because of the plastic accommodation of stress fields, there are important distinctions among them.more » These distinctions distinguish among the mechanisms of twin growth and resolve the controversy. In addition, a new type of disconnection, a glide disclination, is described for twinning. Synchroshear, seldom considered, is shown to be a likely mechanism for {1¯012} twinning.« less

Group Contribution Methods for Phase Equilibrium Calculations.

PubMed

Gmehling, Jürgen; Constantinescu, Dana; Schmid, Bastian

2015-01-01

The development and design of chemical processes are carried out by solving the balance equations of a mathematical model for sections of or the whole chemical plant with the help of process simulators. For process simulation, besides kinetic data for the chemical reaction, various pure component and mixture properties are required. Because of the great importance of separation processes for a chemical plant in particular, a reliable knowledge of the phase equilibrium behavior is required. The phase equilibrium behavior can be calculated with the help of modern equations of state or g(E)-models using only binary parameters. But unfortunately, only a very small part of the experimental data for fitting the required binary model parameters is available, so very often these models cannot be applied directly. To solve this problem, powerful predictive thermodynamic models have been developed. Group contribution methods allow the prediction of the required phase equilibrium data using only a limited number of group interaction parameters. A prerequisite for fitting the required group interaction parameters is a comprehensive database. That is why for the development of powerful group contribution methods almost all published pure component properties, phase equilibrium data, excess properties, etc., were stored in computerized form in the Dortmund Data Bank. In this review, the present status, weaknesses, advantages and disadvantages, possible applications, and typical results of the different group contribution methods for the calculation of phase equilibria are presented.

Phase diagram for a two-dimensional, two-temperature, diffusive XY model.

PubMed

Reichl, Matthew D; Del Genio, Charo I; Bassler, Kevin E

2010-10-01

Using Monte Carlo simulations, we determine the phase diagram of a diffusive two-temperature conserved order parameter XY model. When the two temperatures are equal the system becomes the equilibrium XY model with the continuous Kosterlitz-Thouless (KT) vortex-antivortex unbinding phase transition. When the two temperatures are unequal the system is driven by an energy flow from the higher temperature heat-bath to the lower temperature one and reaches a far-from-equilibrium steady state. We show that the nonequilibrium phase diagram contains three phases: A homogenous disordered phase and two phases with long range, spin texture order. Two critical lines, representing continuous phase transitions from a homogenous disordered phase to two phases of long range order, meet at the equilibrium KT point. The shape of the nonequilibrium critical lines as they approach the KT point is described by a crossover exponent φ=2.52±0.05. Finally, we suggest that the transition between the two phases with long-range order is first-order, making the KT-point where all three phases meet a bicritical point.

Experimental Investigation of the Cd-Pr Phase Diagram

PubMed Central

Reichmann, Thomas L.; Effenberger, Herta S.; Ipser, Herbert

2014-01-01

The complete Cd-Pr equilibrium phase diagram was investigated with a combination of powder-XRD, SEM and DTA. All intermetallic compounds within this system, already reported in literature, could be confirmed: CdPr, Cd2Pr, Cd3Pr, Cd45Pr11, Cd58Pr13, Cd6Pr and Cd11Pr. The corresponding phase boundaries were determined at distinct temperatures. The homogeneity range of the high-temperature allotropic modification of Pr could be determined precisely and a limited solubility of 22.1 at.% Cd was derived. Additionally, single-crystal X-ray diffraction was employed to investigate structural details of Cd2Pr; it is isotypic to the AlB2-type structure with a z value of the Cd site of 0.5. DTA results of alloys located in the adjacent two-phase fields of Cd2Pr suggested a phase transformation between 893 and 930°C. For the phase Cd3Pr it was found that the lattice parameter a changes linearly with increasing Cd content, following Vegard’s rule. The corresponding defect mechanism could be evaluated from structural data collected with single-crystal XRD. Introduction of a significant amount of vacancies on the Pr site and the reduction in symmetry of one Cd position (8c to 32f) resulted in a noticeable decrease of all R-values. PMID:24718502

Crystal Chemistry and Electrochemistry of Li xMn 1.5Ni 0.5O 4 Solid Solution Cathode Materials

DOE PAGES

Kan, Wang Hay; Kuppan, Saravanan; Cheng, Lei; ...

2017-07-19

For ordered high-voltage spinel LiMn 1.5Ni 0.5O 4 (LMNO) with the P4 32 1 symmetry, the two consecutive two-phase transformations at ~4.7 V (vs Li +/Li), involving three cubic phases of LMNO, Li 0.5Mn 1.5Ni 0.5O 4 (L 0.5MNO), and Mn 1.5Ni 0.5O 4 (MNO), have been well-established. Such a mechanism is traditionally associated with poor kinetics due to the slow movement of the phase boundaries and the large mechanical strain resulting from the volume changes among the phases, yet ordered LMNO has been shown to have excellent rate capability. In this paper, we show the ability of the phasesmore » to dissolve into each other and determine their solubility limit. We characterized the properties of the formed solid solutions and investigated the role of non-equilibrium single-phase redox processes during the charge and discharge of LMNO. Finally, by using an array of advanced analytical techniques, such as soft and hard X-ray spectroscopy, transmission X-ray microscopy, and neutron/X-ray diffraction, as well as bond valence sum analysis, the present study examines the metastable nature of solid-solution phases and provides new insights in enabling cathode materials that are thermodynamically unstable.« less

The Secondary Organic Aerosol Processor (SOAP v1.0) model: a unified model with different ranges of complexity based on the molecular surrogate approach

NASA Astrophysics Data System (ADS)

Couvidat, F.; Sartelet, K.

2015-04-01

In this paper the Secondary Organic Aerosol Processor (SOAP v1.0) model is presented. This model determines the partitioning of organic compounds between the gas and particle phases. It is designed to be modular with different user options depending on the computation time and the complexity required by the user. This model is based on the molecular surrogate approach, in which each surrogate compound is associated with a molecular structure to estimate some properties and parameters (hygroscopicity, absorption into the aqueous phase of particles, activity coefficients and phase separation). Each surrogate can be hydrophilic (condenses only into the aqueous phase of particles), hydrophobic (condenses only into the organic phases of particles) or both (condenses into both the aqueous and the organic phases of particles). Activity coefficients are computed with the UNIFAC (UNIversal Functional group Activity Coefficient; Fredenslund et al., 1975) thermodynamic model for short-range interactions and with the Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) parameterization for medium- and long-range interactions between electrolytes and organic compounds. Phase separation is determined by Gibbs energy minimization. The user can choose between an equilibrium representation and a dynamic representation of organic aerosols (OAs). In the equilibrium representation, compounds in the particle phase are assumed to be at equilibrium with the gas phase. However, recent studies show that the organic aerosol is not at equilibrium with the gas phase because the organic phases could be semi-solid (very viscous liquid phase). The condensation-evaporation of organic compounds could then be limited by the diffusion in the organic phases due to the high viscosity. An implicit dynamic representation of secondary organic aerosols (SOAs) is available in SOAP with OAs divided into layers, the first layer being at the center of the particle (slowly reaches equilibrium) and the final layer being near the interface with the gas phase (quickly reaches equilibrium). Although this dynamic implicit representation is a simplified approach to model condensation-evaporation with a low number of layers and short CPU (central processing unit) time, it shows good agreements with an explicit representation of condensation-evaporation (no significant differences after a few hours of condensation).

Calculating phase equilibrium properties of plasma pseudopotential model using hybrid Gibbs statistical ensemble Monte-Carlo technique

NASA Astrophysics Data System (ADS)

Butlitsky, M. A.; Zelener, B. B.; Zelener, B. V.

2015-11-01

Earlier a two-component pseudopotential plasma model, which we called a “shelf Coulomb” model has been developed. A Monte-Carlo study of canonical NVT ensemble with periodic boundary conditions has been undertaken to calculate equations of state, pair distribution functions, internal energies and other thermodynamics properties of the model. In present work, an attempt is made to apply so-called hybrid Gibbs statistical ensemble Monte-Carlo technique to this model. First simulation results data show qualitatively similar results for critical point region for both methods. Gibbs ensemble technique let us to estimate the melting curve position and a triple point of the model (in reduced temperature and specific volume coordinates): T* ≈ 0.0476, v* ≈ 6 × 10-4.

Acoustically induced oscillation and rotation of a large drop in space

NASA Astrophysics Data System (ADS)

Jacobi, N.; Croonquist, A. P.; Elleman, D. D.; Wang, T. G.

1982-03-01

A 2.5 cm diameter water drop was successfully deployed and manipulated in a triaxial acoustic resonance chamber during a 240 sec low-gravity SPAR rocket flight. Oscillation and rotation were induced by modulating and phase shifting the signals to the speakers. Portions of the film record were digitized and analyzed. Spectral analysis brought out the n = 2, 3, 4 free oscillation modes of the drop, its very low-frequency center-of-mass motion in the acoustic potential well, and the forced oscillation frequency. The drop boundaries were least-square fitted to general ellipses, providing eccentricities of the distorted drop. The normalized equatorial area of the rotating drop was plotted vs a rotational parameter, and was in excellent agreement with values derived from the theory of equilibrium shapes of rotating liquid drops.

LES of cavitating flow inside a Diesel injector including dynamic needle movement

NASA Astrophysics Data System (ADS)

Örley, F.; Hickel, S.; Schmidt, S. J.; Adams, N. A.

2015-12-01

We perform large-eddy simulations (LES) of the turbulent, cavitating flow inside a 9-hole solenoid common-rail injector including jet injection into gas during a full injection cycle. The liquid fuel, vapor, and gas phases are modelled by a homogeneous mixture approach. The cavitation model is based on a thermodynamic equilibrium assumption. The geometry of the injector is represented on a Cartesian grid by a conservative cut-element immersed boundary method. The strategy allows for the simulation of complex, moving geometries with sub-cell resolution. We evaluate the effects of needle movement on the cavitation characteristics in the needle seat and tip region during opening and closing of the injector. Moreover, we study the effect of cavitation inside the injector nozzles on primary jet break-up.

Non-equilibrium phase transition in mesoscopic biochemical systems: from stochastic to nonlinear dynamics and beyond

PubMed Central

Ge, Hao; Qian, Hong

2011-01-01

A theory for an non-equilibrium phase transition in a driven biochemical network is presented. The theory is based on the chemical master equation (CME) formulation of mesoscopic biochemical reactions and the mathematical method of large deviations. The large deviations theory provides an analytical tool connecting the macroscopic multi-stability of an open chemical system with the multi-scale dynamics of its mesoscopic counterpart. It shows a corresponding non-equilibrium phase transition among multiple stochastic attractors. As an example, in the canonical phosphorylation–dephosphorylation system with feedback that exhibits bistability, we show that the non-equilibrium steady-state (NESS) phase transition has all the characteristics of classic equilibrium phase transition: Maxwell construction, a discontinuous first-derivative of the ‘free energy function’, Lee–Yang's zero for a generating function and a critical point that matches the cusp in nonlinear bifurcation theory. To the biochemical system, the mathematical analysis suggests three distinct timescales and needed levels of description. They are (i) molecular signalling, (ii) biochemical network nonlinear dynamics, and (iii) cellular evolution. For finite mesoscopic systems such as a cell, motions associated with (i) and (iii) are stochastic while that with (ii) is deterministic. Both (ii) and (iii) are emergent properties of a dynamic biochemical network. PMID:20466813

Surface-active agents from the group of polyoxyethylated glycerol esters of fatty acids. Part III. Surface activity and solubilizing properties of the products of oxyethylation of lard (Adeps suillus, F.P. VIII) in the equilibrium system in relation to lipophilic therapeutic agents (class II and III of BCS).

PubMed

Nachajski, Michał J; Piotrowska, Jowita B; Kołodziejczyk, Michał K; Lukosek, Marek; Zgoda, Marian M

2013-01-01

Research was conducted into the solubilization processes of diclofenac, ibuprofen, ketoprofen and naproxen in equilibrium conditions in the environment of aqueous solutions of oxyethylated lard's fractions (Adeps suillus, Polish Pharmacopoeia VIII). The determined thermodynamic (cmc, deltaGm(0)) and hydrodynamic (R0, R(obs), omega, M(eta)) parameters characterizing the micelle of the solubilizer and the adduct demonstrate that lipophilic therapeutic agents are adsorbed in a palisade structure of the micelle due to a topologically created so-called "lipophilic adsorption pocket". This shows that the hydrophilicity of the micelle and the adsorption layer decreases at the phase boundary, which is confirmed by the calculated values of coefficients A(m) and r x (a). The results obtained indicate the possibility of making use of the class of non-ionic surfactants which are not ksenobiotics for the modification of the profile of solid oral dosage forms with lipophilic therapeutic agents from the II class of Biopharmaceutics Classification System (BCS).

The Learning of Peace.

ERIC Educational Resources Information Center

Boulding, Kenneth E.

The international system exhibits very sharp phase boundaries, the most striking of which is the boundary between war and peace. A phase boundary for water would be the difference between water and ice, influenced by pressure and temperature. Similarly the phase boundary between war and peace is influenced by national strength and stress. Although…

Transformation of topologically close-packed β-W to body-centered cubic α-W: Comparison of experiments and computations.

PubMed

Barmak, Katayun; Liu, Jiaxing; Harlan, Liam; Xiao, Penghao; Duncan, Juliana; Henkelman, Graeme

2017-10-21

The enthalpy and activation energy for the transformation of the metastable form of tungsten, β-W, which has the topologically close-packed A15 structure (space group Pm3¯n), to equilibrium α-W, which is body-centered cubic (A2, space group Im3¯m), was measured using differential scanning calorimetry. The β-W films were 1 μm-thick and were prepared by sputter deposition in argon with a small amount of nitrogen. The transformation enthalpy was measured as -8.3 ± 0.4 kJ/mol (-86 ± 4 meV/atom) and the transformation activation energy as 2.2 ± 0.1 eV. The measured enthalpy was found to agree well with the difference in energies of α and β tungsten computed using density functional theory, which gave a value of -82 meV/atom for the transformation enthalpy. A calculated concerted transformation mechanism with a barrier of 0.4 eV/atom, in which all the atoms in an A15 unit cell transform into A2, was found to be inconsistent with the experimentally measured activation energy for any critical nucleus larger than two A2 unit cells. Larger calculations of eight A15 unit cells spontaneously relax to a mechanism in which part of the supercell first transforms from A15 to A2, creating a phase boundary, before the remaining A15 transforms into the A2 phase. Both calculations indicate that a nucleation and growth mechanism is favored over a concerted transformation. More consistent with the experimental activation energy was that of a calculated local transformation mechanism at the A15-A2 phase boundary, computed as 1.7 eV using molecular dynamics simulations. This calculated phase transformation mechanism involves collective rearrangements of W atoms in the disordered interface separating the A15 and A2 phases.

Modeling of equilibrium hollow objects stabilized by electrostatics.

PubMed

Mani, Ethayaraja; Groenewold, Jan; Kegel, Willem K

2011-05-18

The equilibrium size of two largely different kinds of hollow objects behave qualitatively differently with respect to certain experimental conditions. Yet, we show that they can be described within the same theoretical framework. The objects we consider are 'minivesicles' of ionic and nonionic surfactant mixtures, and shells of Keplerate-type polyoxometalates. The finite-size of the objects in both systems is manifested by electrostatic interactions. We emphasize the importance of constant charge and constant potential boundary conditions. Taking these conditions into account, indeed, leads to the experimentally observed qualitatively different behavior of the equilibrium size of the objects.

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

PubMed

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

2018-01-01

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

Against the grain: The physical properties of anisotropic partially molten rocks

NASA Astrophysics Data System (ADS)

Ghanbarzadeh, S.; Hesse, M. A.; Prodanovic, M.

2014-12-01

Partially molten rocks commonly develop textures that appear close to textural equilibrium, where the melt network evolves to minimize the energy of the melt-solid interfaces, while maintaining the dihedral angle θ at solid-solid-melt contact lines. Textural equilibrium provides a powerful model for the melt distribution that controls the petro-physical properties of partially molten rocks, e.g., permeability, elastic moduli, and electrical resistivity. We present the first level-set computations of three-dimensional texturally equilibrated melt networks in rocks with an anisotropic fabric. Our results show that anisotropy induces wetting of smaller grain boundary faces for θ > 0 at realistic porosities ϕ < 3%. This was previously not thought to be possible at textural equilibrium and reconciles the theory with experimental observations. Wetting of the grain boundary faces leads to a dramatic redistribution of the melt from the edges to the faces that introduces strong anisotropy in the petro-physical properties such as permeability, effective electrical conductivity and mechanical properties. Figure, on left, shows that smaller grain boundaries become wetted at relatively low melt fractions of 3% in stretched polyhedral grains with elongation factor 1.5. Right plot represents the ratio of melt electrical conductivity to effective conductivity of medium (known as formation factor) as an example of anisotropy in physical properties. The plot shows that even slight anisotropy in grains induces considerable anisotropy in electrical properties.

Inference of directional selection and mutation parameters assuming equilibrium.

PubMed

Vogl, Claus; Bergman, Juraj

2015-12-01

In a classical study, Wright (1931) proposed a model for the evolution of a biallelic locus under the influence of mutation, directional selection and drift. He derived the equilibrium distribution of the allelic proportion conditional on the scaled mutation rate, the mutation bias and the scaled strength of directional selection. The equilibrium distribution can be used for inference of these parameters with genome-wide datasets of "site frequency spectra" (SFS). Assuming that the scaled mutation rate is low, Wright's model can be approximated by a boundary-mutation model, where mutations are introduced into the population exclusively from sites fixed for the preferred or unpreferred allelic states. With the boundary-mutation model, inference can be partitioned: (i) the shape of the SFS distribution within the polymorphic region is determined by random drift and directional selection, but not by the mutation parameters, such that inference of the selection parameter relies exclusively on the polymorphic sites in the SFS; (ii) the mutation parameters can be inferred from the amount of polymorphic and monomorphic preferred and unpreferred alleles, conditional on the selection parameter. Herein, we derive maximum likelihood estimators for the mutation and selection parameters in equilibrium and apply the method to simulated SFS data as well as empirical data from a Madagascar population of Drosophila simulans. Copyright © 2015 Elsevier Inc. All rights reserved.

Equilibrium Reconstruction on the Large Helical Device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Samuel A. Lazerson, D. Gates, D. Monticello, H. Neilson, N. Pomphrey, A. Reiman S. Sakakibara, and Y. Suzuki

Equilibrium reconstruction is commonly applied to axisymmetric toroidal devices. Recent advances in computational power and equilibrium codes have allowed for reconstructions of three-dimensional fields in stellarators and heliotrons. We present the first reconstructions of finite beta discharges in the Large Helical Device (LHD). The plasma boundary and magnetic axis are constrained by the pressure profile from Thomson scattering. This results in a calculation of plasma beta without a-priori assumptions of the equipartition of energy between species. Saddle loop arrays place additional constraints on the equilibrium. These reconstruction utilize STELLOPT, which calls VMEC. The VMEC equilibrium code assumes good nested fluxmore » surfaces. Reconstructed magnetic fields are fed into the PIES code which relaxes this constraint allowing for the examination of the effect of islands and stochastic regions on the magnetic measurements.« less

Influence of Al content on non-equilibrium solidification behavior of Ni-Al-Ta model single crystal alloys

NASA Astrophysics Data System (ADS)

Ai, Cheng; Zhou, Jian; Zhang, Heng; Zhao, Xinbao; Pei, Yanling; Li, Shusuo; Gong, Shengkai

2016-01-01

The non-equilibrium solidification behaviors of five Ni-Al-Ta ternary model single crystal alloys with different Al contents were investigated by experimental analysis and theoretical calculation (by JMatPro) in this study. These model alloys respectively represented the γ' phase with various volume fractions (100%, 75%, 50%, 25% and 0%) at 900 °C. It was found that with decreasing Al content, liquidus temperature of experimental alloys first decreased and then increased. Meanwhile, the solidification range showed a continued downward trend. In addition, with decreasing Al content, the primary phases of non-equilibrium solidified model alloys gradually transformed from γ' phase to γ phase, and the area fraction of which first decreased and then increased. Moreover, the interdendritic/intercellular precipitation of model alloys changed from β phase (for 100% γ') to (γ+γ')Eutectic (for 75% γ'), (γ+γ')Eutectic+γ' (for 50% γ' and 25% γ') and none interdendritic precipitation (for 0% γ'), and the last stage non-equilibrium solidification sequence of model alloys was determined by the nominal Al content and different microsegregation behaviors of Al element.

Detecting Phase Boundaries in Hard-Sphere Suspensions

NASA Technical Reports Server (NTRS)

McDowell, Mark; Rogers, Richard B.; Gray, Elizabeth

2009-01-01

A special image-data-processing technique has been developed for use in experiments that involve observation, via optical microscopes equipped with electronic cameras, of moving boundaries between the colloidal-solid and colloidal-liquid phases of colloidal suspensions of monodisperse hard spheres. During an experiment, it is necessary to adjust the position of a microscope to keep the phase boundary within view. A boundary typically moves at a speed of the order of microns per hour. Because an experiment can last days or even weeks, it is impractical to require human intervention to keep the phase boundary in view. The present image-data-processing technique yields results within a computation time short enough to enable generation of automated-microscope-positioning commands to track the moving phase boundary

The physicist's companion to current fluctuations: one-dimensional bulk-driven lattice gases

NASA Astrophysics Data System (ADS)

Lazarescu, Alexandre

2015-12-01

One of the main features of statistical systems out of equilibrium is the currents they exhibit in their stationary state: microscopic currents of probability between configurations, which translate into macroscopic currents of mass, charge, etc. Understanding the general behaviour of these currents is an important step towards building a universal framework for non-equilibrium steady states akin to the Gibbs-Boltzmann distribution for equilibrium systems. In this review, we consider one-dimensional bulk-driven particle gases, and in particular the asymmetric simple exclusion process (ASEP) with open boundaries, which is one of the most popular models of one-dimensional transport. We focus, in particular, on the current of particles flowing through the system in its steady state, and on its fluctuations. We show how one can obtain the complete statistics of that current, through its large deviation function, by combining results from various methods: exact calculation of the cumulants of the current, using the integrability of the model; direct diagonalization of a biased process in the limits of very high or low current; hydrodynamic description of the model in the continuous limit using the macroscopic fluctuation theory. We give a pedagogical account of these techniques, starting with a quick introduction to the necessary mathematical tools, as well as a short overview of the existing works relating to the ASEP. We conclude by drawing the complete dynamical phase diagram of the current. We also remark on a few possible generalizations of these results.

Evaporation characteristics of thin film liquid argon in nano-scale confinement: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Hasan, Mohammad Nasim; Shavik, Sheikh Mohammad; Rabbi, Kazi Fazle; Haque, Mominul

2016-07-01

Molecular dynamics simulation has been carried out to explore the evaporation characteristics of thin liquid argon film in nano-scale confinement. The present study has been conducted to realize the nano-scale physics of simultaneous evaporation and condensation inside a confined space for a three phase system with particular emphasis on the effect of surface wetting conditions. The simulation domain consisted of two parallel platinum plates; one at the top and another at the bottom. The fluid comprised of liquid argon film at the bottom plate and vapor argon in between liquid argon and upper plate of the domain. Considering hydrophilic and hydrophobic nature of top and bottom surfaces, two different cases have been investigated: (i) Case A: Both top and bottom surfaces are hydrophilic, (ii) Case B: both top and bottom surfaces are hydrophobic. For all cases, equilibrium molecular dynamics (EMD) was performed to reach equilibrium state at 90 K. Then the lower wall was set to four different temperatures such as 110 K, 120 K, 130 K and 140 K to perform non-equilibrium molecular dynamics (NEMD). The variation of temperature and density as well as the variation of system pressure with respect to time were closely monitored for each case. The heat fluxes normal to top and bottom walls were estimated and discussed to illuminate the effectiveness of heat transfer in both hydrophilic and hydrophobic confinement at various boundary temperatures of the bottom plate.

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

NASA Astrophysics Data System (ADS)

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

2008-05-01

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

Thermal effects in equilibrium surface segregation in a copper/10-atomic-percent-aluminum alloy using Auger electron spectroscopy

NASA Technical Reports Server (NTRS)

Ferrante, J.

1972-01-01

Equilibrium surface segregation of aluminum in a copper-10-atomic-percent-aluminum single crystal alloy oriented in the /111/ direction was demonstrated by using Auger electron spectroscopy. This crystal was in the solid solution range of composition. Equilibrium surface segregation was verified by observing that the aluminum surface concentration varied reversibly with temperature in the range 550 to 850 K. These results were curve fitted to an expression for equilibrium grain boundary segregation and gave a retrieval energy of 5780 J/mole (1380 cal/mole) and a maximum frozen-in surface coverage three times the bulk layer concentration. Analyses concerning the relative merits of sputtering calibration and the effects of evaporation are also included.

Phase transformation pathways of Ln2O3 irradiated by ultrafast laser

NASA Astrophysics Data System (ADS)

Rittman, Dylan; Solomon, Jonathan; Chen, Curtis; Tracy, Cameron; Yalisove, Steven; Asta, Mark; Mao, Wendy; Ewing, Rodney

Ultrafast laser irradiation induces highly non-equilibrium conditions in materials through intense electronic excitation over very short timescales. Here, we show that ultrafast laser irradiation drives an irreversible cubic-to-monoclinic phase transformation in Ln2O3 (Ln = Er-Lu). A combination of grazing incidence X-ray diffraction and transmission electron microscopy is used to characterize the amount and depth-dependence of the phase transformation. Results indicate that-although all materials experience the same transformation-it is achieved through different damage mechanisms (pressure vs. thermal), and the short timescales associated with damage provides non-equilibrium routes of material modification. Ab initio molecular dynamics are used to isolate the effects of electronic excitations, and results are shown to be consistent with the trend in radiation resistance observed experimentally. Overall, this study provides a path to gain insight into the relationship between a material's equilibrium phase diagram and its behavior under highly non-equilibrium conditions. DOE/BES.

Turbulence measurements in hypersonic shock-wave boundary-layer interaction flows

NASA Technical Reports Server (NTRS)

Mikulla, V.; Horstman, C. C.

1976-01-01

Turbulent intensity and Reynolds shear stress measurements are presented for two nonadiabatic hypersonic shock-wave boundary-layer interaction flows, one with and one without separation. These measurements were obtained using a new hot-wire probe specially designed for heated flows. Comparison of the separated and attached flows shows a significant increase above equilibrium values in the turbulent intensity and shear stress downstream of the interaction region for the attached case, while for the separated case, the turbulent fluxes remain close to equilibrium values. This effect results in substantial differences in turbulence lifetimes for the two flows. It is proposed that these differences are due to a coupling between the turbulent energy and separation bubble unsteadiness, a hypothesis supported by the statistical properties of the turbulent fluctuations.

Modeling studies of gas movement and moisture migration at Yucca Mountain, Nevada

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsang, Y.W.; Pruess, K.

1991-06-01

Modeling studies on moisture redistribution processes that are mediated by gas phase flow and diffusion have been carried out. The problem addressed is the effect of a lowered humidity of the soil gas at the land surface on moisture removal from Yucca Mountain, the potential site for a high-level nuclear waste repository. At the land surface, humid formation gas contacts much drier atmospheric air. Near this contact, the humidity of the soil gas may be considerably lower than at greater depth, where the authors expect equilibrium with the liquid phase and close to 100% humidity. The lower relative humidity ofmore » the soil gas may be modeled by imposing, at the land surface, an additional negative capillary suction corresponding to vapor pressure lowering according to Kelvin`s Equation, thus providing a driving force for the upward movement of moisture in both the vapor and liquid phases. Sensitivity studies show that moisture removal from Yucca Mountain arising from the lowered-relative-humidity boundary condition is controlled by vapor diffusion. There is much experimental evidence in the soil literature that diffusion of vapor is enhanced due to pore-level phase change effects by a few orders of magnitude. Modeling results presented here will account for this enhancement in vapor diffusion.« less

Time-dependence of the alpha to epsilon phase transformation in iron

DOE PAGES

Smith, R. F.; Eggert, J. H.; Swift, D. C.; ...

2013-12-11

Here, iron was ramp-compressed over timescales of 3 ≤ t(ns) ≤ 300 to study the time-dependence of the α→ε (bcc→hcp) phase transformation. Onset stresses (σ α→ε) for the transformation ~14.8-38.4 GPa were determined through laser and magnetic ramp-compression techniques where the transition strain-rate was varied between 10 6 ≤more » $$\\dot{μ}$$ α→ε(s ₋1) ≤ 5×10 8. We find σ α→ε= 10.8 + 0.55 ln($$\\dot{μ}$$ α→ε) for $$\\dot{μ}$$ α→ε < 10 6/s and σ α→ε= 1.15($$\\dot{μ}$$ α→ε) 0.18 for $$\\dot{μ}$$ α→ε > 10 6/s. This $$\\dot{μ}$$ response is quite similar to recent results on incipient plasticity in Fe suggesting that under high rate ramp compression the α→ε phase transition and plastic deformation occur through similar mechanisms, e.g., the rate limiting step for $$\\dot{μ}$$ > 10 6/s is due to phonon scattering from defects moving to relieve strain. We show that over-pressurization of equilibrium phase boundaries is a common feature exhibited under high strain-rate compression of many materials encompassing many orders of magnitude of strain-rate.« less

The solubility of carbon monoxide in silicate melts at high pressures and its effect on silicate phase relations. [in terrestrial and other planetary interiors

NASA Technical Reports Server (NTRS)

Eggler, D. H.; Mysen, B. O.; Hoering, T. C.; Holloway, J. R.

1979-01-01

Autoradiographic analysis and gas chromatography were used to measure the solubility in silicate melts of CO-CO2 vapors (30 to 40% CO by thermodynamic calculation) in equilibrium with graphite at temperatures up to 1700 deg C and pressures to 30 kbar. At near-liquidus temperatures CO-CO2 vapors were found to be slightly more soluble than CO2 alone. As a result of the apparently negative temperature dependence of CO solubility, the solubility of CO-CO2 at superliquidus temperatures is less than that of CO2. Melting points of two silicates were depressed more by CO than by CO2. Phase boundary orientations suggest that CO/CO + CO2 is greater in the liquid than in the vapor. The effect of the presence of CO on periodotite phase relations was investigated, and it was found that melts containing both CO and CO2 are nearly as polymerized as those containing only CO2. These results suggest that crystallization processes in planetary interiors can be expected to be about the same, whether the melts contain CO2 alone or CO2 and CO.

Twin-domain size and bulk oxygen in-diffusion kinetics of YBa 2Cu 3O 6+x studied by neutron powder diffraction and gas volumetry

NASA Astrophysics Data System (ADS)

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

1991-02-01

We report experimental results of twin-domain size and bulk oxygen in-diffusion kinetics of YBa 2Cu 3O 6+ x, which supplement a previous and simultaneous study of the structural phase diagram and oxygen equilibrium partial pressure. Analysis of neutron powder diffraction peak broadening show features which are identified to result from temperature independent twin-domain formation in to different orthorhombic phases with domain sizes and 250 and 350Å, respectively. The oxygen in-diffusion flow shows simple relaxation type behaviour J=J 0 exp( {-t}/{τ}) despite a rather broad particle size distribution. At higher temperatures, τ is activated with activation energies 0.55 and 0.25 eV in the tetragonal and orthorhombic phases, respectively. Comparison between twin-domain sizes and bulk oxygen in-diffusion time constants indicates that the twin-domain boundaries may contribute to the effective bulk oxygen in-diffusion. All our results may be interpreted in terms of the 2D ASYNNNI model description of the oxygen basal plane ordering, and they suggest that recent first principles interaction parameters should be modified.

Rational molecular dynamics scheme for predicting optimum concentration loading of nano-additive in phase change materials

NASA Astrophysics Data System (ADS)

Rastogi, Monisha; Vaish, Rahul; Madhar, Niyaz Ahamad; Shaikh, Hamid; Al-Zahrani, S. M.

2015-10-01

The present study deals with the diffusion and phase transition behaviour of paraffin reinforced with carbon nano-additives namely graphene oxide (GO) and surface functionalized single walled carbon nanotubes (SWCNT). Bulk disordered systems of paraffin hydrocarbons impregnated with carbon nano-additives have been generated in realistic equilibrium conformations for potential application as latent heat storage systems. Ab initio molecular dynamics(MD) in conjugation with COMPASS forcefield has been implemented using periodic boundary conditions. The proposed scheme allows determination of optimum nano-additive loading for improving thermo-physical properties through analysis of mass, thermal and transport properties; and assists in determination of composite behaviour and related performance from microscopic point of view. It was observed that nanocomposites containing 7.8 % surface functionalised SWCNT and 55% GO loading corresponds to best latent heat storage system. The propounded methodology could serve as a by-pass route for economically taxing and iterative experimental procedures required to attain the optimum composition for best performance. The results also hint at the large unexplored potential of ab-initio classical MD techniques for predicting performance of new nanocomposites for potential phase change material applications.

Modeling Secondary Organic Aerosols over Europe: Impact of Activity Coefficients and Viscosity

NASA Astrophysics Data System (ADS)

Kim, Y.; Sartelet, K.; Couvidat, F.

2014-12-01

Semi-volatile organic species (SVOC) can condense on suspended particulate materials (PM) in the atmosphere. The modeling of condensation/evaporation of SVOC often assumes that gas-phase and particle-phase concentrations are at equilibrium. However, recent studies show that secondary organic aerosols (SOA) may not be accurately represented by an equilibrium approach between the gas and particle phases, because organic aerosols in the particle phase may be very viscous. The condensation in the viscous liquid phase is limited by the diffusion from the surface of PM to its core. Using a surrogate approach to represent SVOC, depending on the user's choice, the secondary organic aerosol processor (SOAP) may assume equilibrium or model dynamically the condensation/evaporation between the gas and particle phases to take into account the viscosity of organic aerosols. The model is implemented in the three-dimensional chemistry-transport model of POLYPHEMUS. In SOAP, activity coefficients for organic mixtures can be computed using UNIFAC for short-range interactions between molecules and AIOMFAC to also take into account the effect of inorganic species on activity coefficients. Simulations over Europe are performed and POLYPHEMUS/SOAP is compared to POLYPHEMUS/H2O, which was previously used to model SOA using the equilibrium approach with activity coefficients from UNIFAC. Impacts of the dynamic approach on modeling SOA over Europe are evaluated. The concentrations of SOA using the dynamic approach are compared with those using the equilibrium approach. The increase of computational cost is also evaluated.

The NATA code: Theory and analysis, volume 1. [user manuals (computer programming) - gas dynamics, wind tunnels

NASA Technical Reports Server (NTRS)

Bade, W. L.; Yos, J. M.

1975-01-01

A computer program for calculating quasi-one-dimensional gas flow in axisymmetric and two-dimensional nozzles and rectangular channels is presented. Flow is assumed to start from a state of thermochemical equilibrium at a high temperature in an upstream reservoir. The program provides solutions based on frozen chemistry, chemical equilibrium, and nonequilibrium flow with finite reaction rates. Electronic nonequilibrium effects can be included using a two-temperature model. An approximate laminar boundary layer calculation is given for the shear and heat flux on the nozzle wall. Boundary layer displacement effects on the inviscid flow are considered also. Chemical equilibrium and transport property calculations are provided by subroutines. The code contains precoded thermochemical, chemical kinetic, and transport cross section data for high-temperature air, CO2-N2-Ar mixtures, helium, and argon. It provides calculations of the stagnation conditions on axisymmetric or two-dimensional models, and of the conditions on the flat surface of a blunt wedge. The primary purpose of the code is to describe the flow conditions and test conditions in electric arc heated wind tunnels.

Surface currents on the plasma-vacuum interface in MHD equilibria

NASA Astrophysics Data System (ADS)

Hanson, James

2017-10-01

The VMEC non-axisymmetric MHD equilibrium code can compute free-boundary equilibria. Since VMEC assumes that magnetic fields within the plasma form closed and nested flux surfaces, the plasma-vacuum interface is a flux surface, and the total magnetic field there has no normal component. VMEC imposes this condition of zero normal field using the potential formulation of Merkel, and solves a Neumann problem for the magnetic potential in the exterior region. This boundary condition necessarily admits the possibility of a surface current on the interface. While this surface current may be small in MHD equilibrium, it is readily computed in terms of the magnetic potentials in both the interior and exterior regions, evaluated on the surface. If only the external magnetic potential is known (as in VMEC), then the surface current can be computed from the discontinuity of the tangential field across the interface. Examples of the surface current for VMEC equilibria will be shown for a zero-pressure stellarator equilibrium. Field-line following of the vacuum magnetic field shows magnetic islands within the plasma region.

Well-behaved dynamics in a dissipative nonideal periodically kicked rotator.

PubMed

Chacón, R; Martínez García-Hoz, A

2003-12-01

Well-behaved dynamical properties are found in a dissipative kicked rotator subjected to a periodic string of asymmetric pulses of finite amplitude and width. The stability boundaries of the equilibrium are determined to arbitrary approximation for trigonometric pulses by means of circular harmonic balance, and to first approximation for general elliptic pulses by means of an elliptic harmonic balance method. The bifurcation behavior at the stability boundaries is determined numerically. We show how the extension of the instability region of the equilibrium in pulse parameter space reaches a maximum as the pulse width is varied. We also characterize the dependence of the mean duration of the transients to the equilibrium on the pulse width. The evolution of the basins of attraction of chaotic attractors when solely the pulse width is varied is characterized numerically. Finally, we show that the order-chaos route when solely the width of the pulses is altered appears to be especially rich, including different types of crises. The mechanism underlying these reshaping-induced crises is discussed with the aid of a two-dimensional map.

Chemical properties of ground water and their corrosion and encrustation effects on wells

USGS Publications Warehouse

Barnes, Ivan; Clarke, Frank Eldridge

1969-01-01

Well waters in Egypt, Nigeria, and West Pakistan were studied for their chemical properties and corrosive or encrusting behavior. From the chemical composition of the waters, reaction states with reference to equilibrium were tested for 29 possible coexisting oxides, carbonates, sulfides, and elements. Of the 29 solids considered, only calcite, CaCO3, and ferric hydroxide, Fe(OH)3, showed any correlation with the corrosiveness of the waters to mild steel (iron metal). All 39 of the waters tested were out of equilibrium with iron metal, but those waters in equilibrium or supersaturated with both calcite and ferric hydroxide were the least corrosive. Supersaturation with other solid phases apparently was unrelated to corrosion. A number of solids may form surface deposits in wells and lead to decreased yields by fouling well intakes (screens and gravel packs) or increasing friction losses in casings. Calcite, CaCO3; ferric hydroxide, Fe(OH)3; magnetite, Fe3O4; siderite, FeCO3; hausmannite, Mn304 (tetragonal); manganese spinel, Mn3O4 (isometric); three iron sulfides mackinawite, FeS (tetragonal); greigite, Fe3S4 (isometric); and smythite, Fe3S4 (rhombohedral)-copper hydroxide, Co(OH)2; and manganese hydroxide, Mn(OH)2, were all at least tentatively identified in the deposits sampled. Of geochemical interest is the demonstration that simple stable equilibrium models fail in nearly every case to predict compositions of water yielded by the wells studied. Only one stable phase (calcite) was found to exhibit behavior approximately predictable from stable equilibrium considerations. No other stable phase was found to behave as would be predicted from equilibrium considerations. All the solids found to precipitate (except calcite) are metastable in that they are not the least soluble phases possible in the systems studied. In terms of metastable equilibrium, siderite and ferric hydroxide behave approximately as would be predicted from equilibrium considerations, but both are metastable and the presence of neither would be anticipated if only the most stable phases were considered. The behaviors of none of the other solids would be predictable from either stable or metastable equilibrium considerations. An unanswered problem raised by the study reported here is how, or by what paths, truly stable phases form if first precipitates are generally metastable.The utility of the findings in well design and operation is in no way impaired by the general lack of equilibrium. Conditions leading to either corrosion (which is related to lack of supersaturation with protective phases), or encrustation (supersaturation with phases that were found to precipitate), or both, apparently can be identified. The application of the methods described can be of great importance in developing unexploited ground-water resources in that certain practical problems can be identified before extensive well construction and unnecessary well failure.

Entropy of Stationary Nonequilibrium Measures of Boundary Driven Symmetric Simple Exclusion Processes

NASA Astrophysics Data System (ADS)

Bernardin, Cédric; Landim, Claudio

2010-12-01

We examine the entropy of stationary nonequilibrium measures of boundary driven symmetric simple exclusion processes. In contrast with the Gibbs-Shannon entropy (Bahadoran in J. Stat. Phys. 126(4-5):1069-1082, 2007; Derrida et al. in J. Stat. Phys. 126(4-5):1083-1108, 2007), the entropy of nonequilibrium stationary states differs from the entropy of local equilibrium states.

Free boundary skin current MHD (magnetohydrodynamic) equilibria

DOE Office of Scientific and Technical Information (OSTI.GOV)

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.

A method of solid-solid phase equilibrium calculation by molecular dynamics

NASA Astrophysics Data System (ADS)

Karavaev, A. V.; Dremov, V. V.

2016-12-01

A method for evaluation of solid-solid phase equilibrium curves in molecular dynamics simulation for a given model of interatomic interaction is proposed. The method allows to calculate entropies of crystal phases and provides an accuracy comparable with that of the thermodynamic integration method by Frenkel and Ladd while it is much simpler in realization and less intense computationally. The accuracy of the proposed method was demonstrated in MD calculations of entropies for EAM potential for iron and for MEAM potential for beryllium. The bcc-hcp equilibrium curves for iron calculated for the EAM potential by the thermodynamic integration method and by the proposed one agree quite well.

Size effects in martensitic microstructures: Finite-strain phase field model versus sharp-interface approach

NASA Astrophysics Data System (ADS)

Tůma, K.; Stupkiewicz, S.; Petryk, H.

2016-10-01

A finite-strain phase field model for martensitic phase transformation and twinning in shape memory alloys is developed and confronted with the corresponding sharp-interface approach extended to interfacial energy effects. The model is set in the energy framework so that the kinetic equations and conditions of mechanical equilibrium are fully defined by specifying the free energy and dissipation potentials. The free energy density involves the bulk and interfacial energy contributions, the latter describing the energy of diffuse interfaces in a manner typical for phase-field approaches. To ensure volume preservation during martensite reorientation at finite deformation within a diffuse interface, it is proposed to apply linear mixing of the logarithmic transformation strains. The physically different nature of phase interfaces and twin boundaries in the martensitic phase is reflected by introducing two order-parameters in a hierarchical manner, one as the reference volume fraction of austenite, and thus of the whole martensite, and the second as the volume fraction of one variant of martensite in the martensitic phase only. The microstructure evolution problem is given a variational formulation in terms of incremental fields of displacement and order parameters, with unilateral constraints on volume fractions explicitly enforced by applying the augmented Lagrangian method. As an application, size-dependent microstructures with diffuse interfaces are calculated for the cubic-to-orthorhombic transformation in a CuAlNi shape memory alloy and compared with the sharp-interface microstructures with interfacial energy effects.

Nonequilibrium quantum dynamics and transport: from integrability to many-body localization

NASA Astrophysics Data System (ADS)

Vasseur, Romain; Moore, Joel E.

2016-06-01

We review the non-equilibrium dynamics of many-body quantum systems after a quantum quench with spatial inhomogeneities, either in the Hamiltonian or in the initial state. We focus on integrable and many-body localized systems that fail to self-thermalize in isolation and for which the standard hydrodynamical picture breaks down. The emphasis is on universal dynamics, non-equilibrium steady states and new dynamical phases of matter, and on phase transitions far from thermal equilibrium. We describe how the infinite number of conservation laws of integrable and many-body localized systems lead to complex non-equilibrium states beyond the traditional dogma of statistical mechanics.

Thermodynamic Investigation of the Effect of Interface Curvature on the Solid-Liquid Equilibrium and Eutectic Point of Binary Mixtures.

PubMed

Liu, Fanghui; Zargarzadeh, Leila; Chung, Hyun-Joong; Elliott, Janet A W

2017-10-12

Thermodynamic phase behavior is affected by curved interfaces in micro- and nanoscale systems. For example, capillary freezing point depression is associated with the pressure difference between the solid and liquid phases caused by interface curvature. In this study, the thermal, mechanical, and chemical equilibrium conditions are derived for binary solid-liquid equilibrium with a curved solid-liquid interface due to confinement in a capillary. This derivation shows the equivalence of the most general forms of the Gibbs-Thomson and Ostwald-Freundlich equations. As an example, the effect of curvature on solid-liquid equilibrium is explained quantitatively for the water/glycerol system. Considering the effect of a curved solid-liquid interface, a complete solid-liquid phase diagram is developed over a range of concentrations for the water/glycerol system (including the freezing of pure water or precipitation of pure glycerol depending on the concentration of the solution). This phase diagram is compared with the traditional phase diagram in which the assumption of a flat solid-liquid interface is made. We show the extent to which nanoscale interface curvature can affect the composition-dependent freezing and precipitating processes, as well as the change in the eutectic point temperature and concentration with interface curvature. Understanding the effect of curvature on solid-liquid equilibrium in nanoscale capillaries has applications in the food industry, soil science, cryobiology, nanoporous materials, and various nanoscience fields.

Microstructural Development and Ternary Interdiffusion in Ni-Mn-Ga Alloys

NASA Astrophysics Data System (ADS)

Zhou, Le; Kammerer, Catherine; Giri, Anit; Cho, Kyu; Sohn, Yongho

2015-12-01

NiMnGa alloys functioning as either ferromagnetic shape memory alloys or magnetocaloric materials have both practical applications and fundamental research value. In this study, solid-to-solid diffusion couple experiments were carried out to investigate the phase equilibria, microstructural development, and interdiffusion behavior in Ni-Mn-Ga ternary alloys. Selected diffusion couples between pure Ni, Ni25Mn75 and four ternary off-stoichiometric NiMnGa alloys ( i.e., Ni52Mn18Ga30, Ni46Mn30Ga24, Ni52Mn30Ga18, Ni58Mn18Ga24) were assembled and annealed at 1073 K, 1123 K, and 1173 K (800 °C, 850 °C, and 900 °C) for 480, 240, and 120 hours, respectively. At these high temperatures, the β NiMnGa phase has a B2 crystal structure. The microstructure of the interdiffusion zone was examined by scanning electron microscopy and transmission electron microscopy. Concentration profiles across the interdiffusion zone were determined by electron probe micro analysis. Solubility values obtained for various phases were mostly consistent with the existing isothermal phase diagrams, but the phase boundary of the γ(Mn) + β two-phase region was slightly modified. In addition, equilibrium compositions for the γ(Ni) and α' phases at 1173 K (900 °C) were also determined for the respective two-phase region. Both austenitic and martensitic phases were found at room temperature in each diffusion couple with a clear boundary. The compositions at the interfaces corresponded close to valence electron concentration (e/a) of 7.6, but trended to lower values when Mn increased to more than 35 at. pct. Average effective interdiffusion coefficients for the β phase over different compositional ranges were determined and reported in the light of temperature-dependence. Ternary interdiffusion coefficients were also determined and examined to assess the ternary diffusional interactions among Ni, Mn, and Ga. Ni was observed to interdiffuse the fastest, followed by Mn then Ga. Interdiffusion flux of Ni also has strong influences on the interdiffusion of Mn and Ga with large and negative cross interdiffusion coefficients, tilde{D}_{MnNi}^{Ga} and tilde{D}_{GaNi}^{Mn} . The tilde{D}_{NiNi}^{Ga} and tilde{D}_{MnMn}^{Ga} ternary interdiffusion coefficients exhibited minimum values near 52 at. pct Ni concentration.

Shear-induced crystallization of a dense rapid granular flow: hydrodynamics beyond the melting point.

PubMed

Khain, Evgeniy; Meerson, Baruch

2006-06-01

We investigate shear-induced crystallization in a very dense flow of monodisperse inelastic hard spheres. We consider a steady plane Couette flow under constant pressure and neglect gravity. We assume that the granular density is greater than the melting point of the equilibrium phase diagram of elastic hard spheres. We employ a Navier-Stokes hydrodynamics with constitutive relations all of which (except the shear viscosity) diverge at the crystal-packing density, while the shear viscosity diverges at a smaller density. The phase diagram of the steady flow is described by three parameters: an effective Mach number, a scaled energy loss parameter, and an integer number m: the number of half-oscillations in a mechanical analogy that appears in this problem. In a steady shear flow the viscous heating is balanced by energy dissipation via inelastic collisions. This balance can have different forms, producing either a uniform shear flow or a variety of more complicated, nonlinear density, velocity, and temperature profiles. In particular, the model predicts a variety of multilayer two-phase steady shear flows with sharp interphase boundaries. Such a flow may include a few zero-shear (solidlike) layers, each of which moving as a whole, separated by fluidlike regions. As we are dealing with a hard sphere model, the granulate is fluidized within the "solid" layers: the granular temperature is nonzero there, and there is energy flow through the boundaries of the solid layers. A linear stability analysis of the uniform steady shear flow is performed, and a plausible bifurcation diagram of the system, for a fixed m, is suggested. The problem of selection of m remains open.

Criticality in a non-equilibrium, driven system: charged colloidal rods (fd-viruses) in electric fields.

PubMed

Kang, K; Dhont, J K G

2009-11-01

Experiments on suspensions of charged colloidal rods (fd-virus particles) in external electric fields are performed, which show that a non-equilibrium critical point can be identified. Several transition lines of field-induced phases and states meet at this point and it is shown that there is a length- and time-scale which diverge at the non-equilibrium critical point. The off-critical and critical behavior is characterized, with both power law and logarithmic divergencies. These experiments show that analogous features of the classical, critical divergence of correlation lengths and relaxation times in equilibrium systems are also exhibited by driven systems that are far out of equilibrium, related to phases/states that do not exist in the absence of the external field.

Simulating functional magnetic materials on supercomputers.

PubMed

Gruner, Markus Ernst; Entel, Peter

2009-07-22

The recent passing of the petaflop per second landmark by the Roadrunner project at the Los Alamos National Laboratory marks a preliminary peak of an impressive world-wide development in the high-performance scientific computing sector. Also, purely academic state-of-the-art supercomputers such as the IBM Blue Gene/P at Forschungszentrum Jülich allow us nowadays to investigate large systems of the order of 10(3) spin polarized transition metal atoms by means of density functional theory. Three applications will be presented where large-scale ab initio calculations contribute to the understanding of key properties emerging from a close interrelation between structure and magnetism. The first two examples discuss the size dependent evolution of equilibrium structural motifs in elementary iron and binary Fe-Pt and Co-Pt transition metal nanoparticles, which are currently discussed as promising candidates for ultra-high-density magnetic data storage media. However, the preference for multiply twinned morphologies at smaller cluster sizes counteracts the formation of a single-crystalline L1(0) phase, which alone provides the required hard magnetic properties. The third application is concerned with the magnetic shape memory effect in the Ni-Mn-Ga Heusler alloy, which is a technologically relevant candidate for magnetomechanical actuators and sensors. In this material strains of up to 10% can be induced by external magnetic fields due to the field induced shifting of martensitic twin boundaries, requiring an extremely high mobility of the martensitic twin boundaries, but also the selection of the appropriate martensitic structure from the rich phase diagram.

FAST TRACK COMMUNICATION: Field dependence of temperature induced irreversible transformations of magnetic phases in Pr0.5Ca0.5Mn0.975Al0.025O3 crystalline oxide

NASA Astrophysics Data System (ADS)

Lakhani, Archana; Kushwaha, Pallavi; Rawat, R.; Kumar, Kranti; Banerjee, A.; Chaddah, P.

2010-01-01

Glass-like arrest has recently been reported in various magnetic materials. As in structural glasses, the kinetics of a first order transformation is arrested while retaining the higher entropy phase as a non-ergodic state. We show visual mesoscopic evidence of the irreversible transformation of the arrested antiferromagnetic-insulating phase in Pr0.5Ca0.5Mn0.975Al0.025O3 to its equilibrium ferromagnetic-metallic phase with an isothermal increase of magnetic field, similar to its iso-field transformation on warming. The magnetic field dependence of the non-equilibrium to equilibrium transformation temperature is shown to be governed by Le Chatelier's principle.

A "User-Friendly" Program for Vapor-Liquid Equilibrium.

ERIC Educational Resources Information Center

Da Silva, Francisco A.; And Others

1991-01-01

Described is a computer software package suitable for teaching and research in the area of multicomponent vapor-liquid equilibrium. This program, which has a complete database, can accomplish phase-equilibrium calculations using various models and graph the results. (KR)

On the Effectiveness of Nature-Inspired Metaheuristic Algorithms for Performing Phase Equilibrium Thermodynamic Calculations

PubMed Central

Fateen, Seif-Eddeen K.; Bonilla-Petriciolet, Adrian

2014-01-01

The search for reliable and efficient global optimization algorithms for solving phase stability and phase equilibrium problems in applied thermodynamics is an ongoing area of research. In this study, we evaluated and compared the reliability and efficiency of eight selected nature-inspired metaheuristic algorithms for solving difficult phase stability and phase equilibrium problems. These algorithms are the cuckoo search (CS), intelligent firefly (IFA), bat (BA), artificial bee colony (ABC), MAKHA, a hybrid between monkey algorithm and krill herd algorithm, covariance matrix adaptation evolution strategy (CMAES), magnetic charged system search (MCSS), and bare bones particle swarm optimization (BBPSO). The results clearly showed that CS is the most reliable of all methods as it successfully solved all thermodynamic problems tested in this study. CS proved to be a promising nature-inspired optimization method to perform applied thermodynamic calculations for process design. PMID:24967430

On the effectiveness of nature-inspired metaheuristic algorithms for performing phase equilibrium thermodynamic calculations.

PubMed

Fateen, Seif-Eddeen K; Bonilla-Petriciolet, Adrian

2014-01-01

The search for reliable and efficient global optimization algorithms for solving phase stability and phase equilibrium problems in applied thermodynamics is an ongoing area of research. In this study, we evaluated and compared the reliability and efficiency of eight selected nature-inspired metaheuristic algorithms for solving difficult phase stability and phase equilibrium problems. These algorithms are the cuckoo search (CS), intelligent firefly (IFA), bat (BA), artificial bee colony (ABC), MAKHA, a hybrid between monkey algorithm and krill herd algorithm, covariance matrix adaptation evolution strategy (CMAES), magnetic charged system search (MCSS), and bare bones particle swarm optimization (BBPSO). The results clearly showed that CS is the most reliable of all methods as it successfully solved all thermodynamic problems tested in this study. CS proved to be a promising nature-inspired optimization method to perform applied thermodynamic calculations for process design.

Equilibrium of fluid membranes endowed with orientational order

NASA Astrophysics Data System (ADS)

Kumar Alageshan, Jaya; Chakrabarti, Buddhapriya; Hatwalne, Yashodhan

2017-04-01

Minimization of the low-temperature elastic free-energy functional of orientationlly ordered membranes involves independent variation of the membrane-shape, while keeping the orientational order on it (its texture) fixed. We propose an operational, coordinate-independent method for implementing such a variation. Using the Nelson-Peliti formulation of elasticity that emphasizes the interplay between geometry, topology, and thermal fluctuations of orientationally ordered membranes, we minimize the elastic free energy to obtain equations governing their equilibrium shape, together with associated free boundary conditions. Our results are essential for understanding and predicting equilibrium shapes as well as textures of membranes and vesicles; particularly under conditions in which shape deformations are large.

An Evaluation of a Phase-Lag Boundary Condition for Francis Hydroturbine Simulations Using a Pressure-Based Solver

NASA Astrophysics Data System (ADS)

Wouden, Alex; Cimbala, John; Lewis, Bryan

2014-11-01

While the periodic boundary condition is useful for handling rotational symmetry in many axisymmetric geometries, its application fails for analysis of rotor-stator interaction (RSI) in multi-stage turbomachinery flow. The inadequacy arises from the underlying geometry where the blade counts per row differ, since the blade counts are crafted to deter the destructive harmonic forces of synchronous blade passing. Therefore, to achieve the computational advantage of modeling a single blade passage per row while preserving the integrity of the RSI, a phase-lag boundary condition is adapted to OpenFOAM® software's incompressible pressure-based solver. The phase-lag construct is accomplished through restating the implicit periodic boundary condition as a constant boundary condition that is updated at each time step with phase-shifted data from the coupled cells adjacent to the boundary. Its effectiveness is demonstrated using a typical Francis hydroturbine modeled as single- and double-passages with phase-lag boundary conditions. The evaluation of the phase-lag condition is based on the correspondence of the overall computational performance and the calculated flow parameters of the phase-lag simulations with those of a baseline full-wheel simulation. Funded in part by DOE Award Number: DE-EE0002667.

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

PubMed Central

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

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

Shevchenko, M.; Jak, E.

2017-12-01

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

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

PubMed Central

Scellier, Benjamin; Bengio, Yoshua

2017-01-01

We introduce Equilibrium Propagation, a learning framework for energy-based models. It involves only one kind of neural computation, performed in both the first phase (when the prediction is made) and the second phase of training (after the target or prediction error is revealed). Although this algorithm computes the gradient of an objective function just like Backpropagation, it does not need a special computation or circuit for the second phase, where errors are implicitly propagated. Equilibrium Propagation shares similarities with Contrastive Hebbian Learning and Contrastive Divergence while solving the theoretical issues of both algorithms: our algorithm computes the gradient of a well-defined objective function. Because the objective function is defined in terms of local perturbations, the second phase of Equilibrium Propagation corresponds to only nudging the prediction (fixed point or stationary distribution) toward a configuration that reduces prediction error. In the case of a recurrent multi-layer supervised network, the output units are slightly nudged toward their target in the second phase, and the perturbation introduced at the output layer propagates backward in the hidden layers. We show that the signal “back-propagated” during this second phase corresponds to the propagation of error derivatives and encodes the gradient of the objective function, when the synaptic update corresponds to a standard form of spike-timing dependent plasticity. This work makes it more plausible that a mechanism similar to Backpropagation could be implemented by brains, since leaky integrator neural computation performs both inference and error back-propagation in our model. The only local difference between the two phases is whether synaptic changes are allowed or not. We also show experimentally that multi-layer recurrently connected networks with 1, 2, and 3 hidden layers can be trained by Equilibrium Propagation on the permutation-invariant MNIST task. PMID:28522969

Plasma diffusion at the magnetopause? The case of lower hybrid drift waves

NASA Technical Reports Server (NTRS)

Treumann, R. A.; Labelle, J.; Pottelette, R.; Gary, S. P.

1990-01-01

The diffusion expected from the quasilinear theory of the lower hybrid drift instability at the Earth's magnetopause is recalculated. The resulting diffusion coefficient is in principle just marginally large enough to explain the thickness of the boundary layer under quiet conditions, based on observational upper limits for the wave intensities. Thus, one possible model for the boundary layer could involve equilibrium between the diffusion arising from lower hybrid waves and various low processes. However, some recent data and simulations seems to indicate that the magnetopause is not consistent with such a soft diffusive equilibrium model. Furthermore, investigation of the nonlinear equations for the lower hybrid waves for magnetopause parameters indicates that the quasilinear state may never arise because coalescence to large wavelengths, followed by collapse once a critical wavelengths is reached, occur on a time scale faster than the quasilinear diffusion. In this case, an inhomogeneous boundary layer is to be expected. More simulations are required over longer time periods to explore whether this nonlinear evolution really takes place at the magnetopause.

Heat-Affected Zone Liquation Cracking Resistance of Friction Stir Processed Aluminum-Copper Alloy AA 2219

NASA Astrophysics Data System (ADS)

Karthik, G. M.; Janaki Ram, G. D.; Kottada, Ravi Sankar

2017-04-01

In the current work, the effect of friction stir processing on heat-affected zone (HAZ) liquation cracking resistance of aluminum-copper alloy AA 2219 was evaluated. In Gleeble hot-ductility tests and longitudinal Varestraint tests, the FSPed material, despite its very fine dynamically recrystallized equiaxed grain structure, showed considerably higher susceptibility to HAZ liquation cracking when compared to the base material. Detailed microstructural studies showed that the increased cracking susceptibility of the FSPed material is due to (i) increase in the amount of liquating θ phase (equilibrium Al2Cu) and (ii) increase in the population of grain boundary θ particles. An important learning from the current work is that, in certain materials like alloy 2219, the use of FSP as a pretreatment to fusion welding can be counterproductive.

Modeling multicomponent ion exchange equilibrium utilizing hydrous crystalline silicotitanates by a multiple interactive ion exchange site model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Z.; Anthony, R.G.; Miller, J.E.

1997-06-01

An equilibrium multicomponent ion exchange model is presented for the ion exchange of group I metals by TAM-5, a hydrous crystalline silicotitanate. On the basis of the data from ion exchange and structure studies, the solid phase is represented as Na{sub 3}X instead of the usual form of NaX. By using this solid phase representation, the solid can be considered as an ideal phase. A set of model ion exchange reactions is proposed for ion exchange between H{sup +}, Na{sup +}, K{sup +}, Rb{sup +}, and Cs{sup +}. The equilibrium constants for these reactions were estimated from experiments with simplemore » ion exchange systems. Bromley`s model for activity coefficients of electrolytic solutions was used to account for liquid phase nonideality. Bromley`s model parameters for CsOH at high ionic strength and for NO{sub 2}{sup {minus}} and Al(OH){sub 4}{sup {minus}} were estimated in order to apply the model for complex waste simulants. The equilibrium compositions and distribution coefficients of counterions were calculated for complex simulants typical of DOE wastes by solving the equilibrium equations for the model reactions and material balance equations. The predictions match the experimental results within 10% for all of these solutions.« less

Equilibrium gas-oil ratio measurements using a microfluidic technique.

PubMed

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

2013-07-07

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

Equilibrium Limit of Boundary Scattering in Carbon Nanostructures: Molecular Dynamics Calculations of Thermal Transport

NASA Technical Reports Server (NTRS)

Haskins, Justin; Kinaci, Alper; Sevik, Cem; Cagin, Tahir

2012-01-01

It is widely known that graphene and many of its derivative nanostructures have exceedingly high reported thermal conductivities (up to 4000 W/mK at 300 K). Such attractive thermal properties beg the use of these structures in practical devices; however, to implement these materials while preserving transport quality, the influence of structure on thermal conductivity should be thoroughly understood. For graphene nanostructures, having average phonon mean free paths on the order of one micron, a primary concern is how size influences the potential for heat conduction. To investigate this, we employ a novel technique to evaluate the lattice thermal conductivity from the Green-Kubo relations and equilibrium molecular dynamics in systems where phonon-boundary scattering dominates heat flow. Specifically, the thermal conductivities of graphene nanoribbons and carbon nanotubes are calculated in sizes up to 3 microns, and the relative influence of boundary scattering on thermal transport is determined to be dominant at sizes less than 1 micron, after which the thermal transport largely depends on the quality of the nanostructure interface. The method is also extended to carbon nanostructures (fullerenes) where phonon confinement, as opposed to boundary scattering, dominates, and general trends related to the influence of curvature on thermal transport in these materials are discussed.

Can We Use Single-Column Models for Understanding the Boundary Layer Cloud-Climate Feedback?

NASA Astrophysics Data System (ADS)

Dal Gesso, S.; Neggers, R. A. J.

2018-02-01

This study explores how to drive Single-Column Models (SCMs) with existing data sets of General Circulation Model (GCM) outputs, with the aim of studying the boundary layer cloud response to climate change in the marine subtropical trade wind regime. The EC-EARTH SCM is driven with the large-scale tendencies and boundary conditions as derived from two different data sets, consisting of high-frequency outputs of GCM simulations. SCM simulations are performed near Barbados Cloud Observatory in the dry season (January-April), when fair-weather cumulus is the dominant low-cloud regime. This climate regime is characterized by a near equilibrium in the free troposphere between the long-wave radiative cooling and the large-scale advection of warm air. In the SCM, this equilibrium is ensured by scaling the monthly mean dynamical tendency of temperature and humidity such that it balances that of the model physics in the free troposphere. In this setup, the high-frequency variability in the forcing is maintained, and the boundary layer physics acts freely. This technique yields representative cloud amount and structure in the SCM for the current climate. Furthermore, the cloud response to a sea surface warming of 4 K as produced by the SCM is consistent with that of the forcing GCM.

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

PubMed

Matysik, Piotr; Jóźwiak, Stanisław; Czujko, Tomasz

2015-03-04

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

Floquet Symmetry-Protected Topological Phases in Cold-Atom Systems

NASA Astrophysics Data System (ADS)

Potirniche, I.-D.; Potter, A. C.; Schleier-Smith, M.; Vishwanath, A.; Yao, N. Y.

2017-09-01

We propose and analyze two distinct routes toward realizing interacting symmetry-protected topological (SPT) phases via periodic driving. First, we demonstrate that a driven transverse-field Ising model can be used to engineer complex interactions which enable the emulation of an equilibrium SPT phase. This phase remains stable only within a parametric time scale controlled by the driving frequency, beyond which its topological features break down. To overcome this issue, we consider an alternate route based upon realizing an intrinsically Floquet SPT phase that does not have any equilibrium analog. In both cases, we show that disorder, leading to many-body localization, prevents runaway heating and enables the observation of coherent quantum dynamics at high energy densities. Furthermore, we clarify the distinction between the equilibrium and Floquet SPT phases by identifying a unique micromotion-based entanglement spectrum signature of the latter. Finally, we propose a unifying implementation in a one-dimensional chain of Rydberg-dressed atoms and show that protected edge modes are observable on realistic experimental time scales.

Phase Equilibrium Investigations of Planetary Materials

NASA Technical Reports Server (NTRS)

Grove, T. L.

2005-01-01

This grant provided funds to carry out phase equilibrium studies on the processes of chemical differentiation of the moon and the meteorite parent bodies, during their early evolutionary history. Several experimental studies examined processes that led to the formation of lunar ultramafic glasses. Phase equilibrium studies were carried out on selected low-Ti and high-Ti lunar ultramafic glass compositions to provide constraints on the depth range, temperature and processes of melt generation and/or assimilation. A second set of experiments examined the role of sulfide melts in core formation processes in the earth and terrestrial planets. The major results of each paper are discussed, and copies of the papers are attached as Appendix I.

Asymptotic analysis of discrete schemes for non-equilibrium radiation diffusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cui, Xia, E-mail: cui_xia@iapcm.ac.cn; Yuan, Guang-wei; Shen, Zhi-jun

Motivated by providing well-behaved fully discrete schemes in practice, this paper extends the asymptotic analysis on time integration methods for non-equilibrium radiation diffusion in [2] to space discretizations. Therein studies were carried out on a two-temperature model with Larsen's flux-limited diffusion operator, both the implicitly balanced (IB) and linearly implicit (LI) methods were shown asymptotic-preserving. In this paper, we focus on asymptotic analysis for space discrete schemes in dimensions one and two. First, in construction of the schemes, in contrast to traditional first-order approximations, asymmetric second-order accurate spatial approximations are devised for flux-limiters on boundary, and discrete schemes with second-ordermore » accuracy on global spatial domain are acquired consequently. Then by employing formal asymptotic analysis, the first-order asymptotic-preserving property for these schemes and furthermore for the fully discrete schemes is shown. Finally, with the help of manufactured solutions, numerical tests are performed, which demonstrate quantitatively the fully discrete schemes with IB time evolution indeed have the accuracy and asymptotic convergence as theory predicts, hence are well qualified for both non-equilibrium and equilibrium radiation diffusion. - Highlights: • Provide AP fully discrete schemes for non-equilibrium radiation diffusion. • Propose second order accurate schemes by asymmetric approach for boundary flux-limiter. • Show first order AP property of spatially and fully discrete schemes with IB evolution. • Devise subtle artificial solutions; verify accuracy and AP property quantitatively. • Ideas can be generalized to 3-dimensional problems and higher order implicit schemes.« less

Constructing Integrable High-pressure Full-current Free-boundary Stellarator Magnetohydrodynamic Equilibrium Solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

S.R. Hudson; D.A. Monticello; A.H. Reiman

For the (non-axisymmetric) stellarator class of plasma confinement devices to be feasible candidates for fusion power stations it is essential that, to a good approximation, the magnetic field lines lie on nested flux surfaces; however, the inherent lack of a continuous symmetry implies that magnetic islands responsible for breaking the smooth topology of the flux surfaces are guaranteed to exist. Thus, the suppression of magnetic islands is a critical issue for stellarator design, particularly for small aspect ratio devices. Pfirsch-Schluter currents, diamagnetic currents, and resonant coil fields contribute to the formation of magnetic islands, and the challenge is to designmore » the plasma and coils such that these effects cancel. Magnetic islands in free-boundary high-pressure full-current stellarator magnetohydrodynamic equilibria are suppressed using a procedure based on the Princeton Iterative Equilibrium Solver [Reiman and Greenside, Comp. Phys. Comm. 43 (1986) 157] which iterate s the equilibrium equations to obtain the plasma equilibrium. At each iteration, changes to a Fourier representation of the coil geometry are made to cancel resonant fields produced by the plasma. The changes are constrained to preserve certain measures of engineering acceptability and to preserve the stability of ideal kink modes. As the iterations continue, the coil geometry and the plasma simultaneously converge to an equilibrium in which the island content is negligible, the plasma is stable to ideal kink modes, and the coils satisfy engineering constraints. The method is applied to a candidate plasma and coil design for the National Compact Stellarator Experiment [Reiman, et al., Phys. Plasmas 8 (May 2001) 2083].« less

Constructing integrable high-pressure full-current free-boundary stellarator magnetohydrodynamic equilibrium solutions

NASA Astrophysics Data System (ADS)

Hudson, S. R.; Monticello, D. A.; Reiman, A. H.; Strickler, D. J.; Hirshman, S. P.; Ku, L.-P.; Lazarus, E.; Brooks, A.; Zarnstorff, M. C.; Boozer, A. H.; Fu, G.-Y.; Neilson, G. H.

2003-10-01

For the (non-axisymmetric) stellarator class of plasma confinement devices to be feasible candidates for fusion power stations it is essential that, to a good approximation, the magnetic field lines lie on nested flux surfaces; however, the inherent lack of a continuous symmetry implies that magnetic islands responsible for breaking the smooth topology of the flux surfaces are guaranteed to exist. Thus, the suppression of magnetic islands is a critical issue for stellarator design, particularly for small aspect ratio devices. Pfirsch-Schlüter currents, diamagnetic currents and resonant coil fields contribute to the formation of magnetic islands, and the challenge is to design the plasma and coils such that these effects cancel. Magnetic islands in free-boundary high-pressure full-current stellarator magnetohydrodynamic equilibria are suppressed using a procedure based on the Princeton Iterative Equilibrium Solver (Reiman and Greenside 1986 Comput. Phys. Commun. 43 157) which iterates the equilibrium equations to obtain the plasma equilibrium. At each iteration, changes to a Fourier representation of the coil geometry are made to cancel resonant fields produced by the plasma. The changes are constrained to preserve certain measures of engineering acceptability and to preserve the stability of ideal kink modes. As the iterations continue, the coil geometry and the plasma simultaneously converge to an equilibrium in which the island content is negligible, the plasma is stable to ideal kink modes, and the coils satisfy engineering constraints. The method is applied to a candidate plasma and coil design for the National Compact Stellarator eXperiment (Reiman et al 2001 Phys. Plasma 8 2083).

Computational studies of thermal and quantum phase transitions approached through non-equilibrium quenching

NASA Astrophysics Data System (ADS)

Liu, Cheng-Wei

Phase transitions and their associated critical phenomena are of fundamental importance and play a crucial role in the development of statistical physics for both classical and quantum systems. Phase transitions embody diverse aspects of physics and also have numerous applications outside physics, e.g., in chemistry, biology, and combinatorial optimization problems in computer science. Many problems can be reduced to a system consisting of a large number of interacting agents, which under some circumstances (e.g., changes of external parameters) exhibit collective behavior; this type of scenario also underlies phase transitions. The theoretical understanding of equilibrium phase transitions was put on a solid footing with the establishment of the renormalization group. In contrast, non-equilibrium phase transition are relatively less understood and currently a very active research topic. One important milestone here is the Kibble-Zurek (KZ) mechanism, which provides a useful framework for describing a system with a transition point approached through a non-equilibrium quench process. I developed two efficient Monte Carlo techniques for studying phase transitions, one is for classical phase transition and the other is for quantum phase transitions, both are under the framework of KZ scaling. For classical phase transition, I develop a non-equilibrium quench (NEQ) simulation that can completely avoid the critical slowing down problem. For quantum phase transitions, I develop a new algorithm, named quasi-adiabatic quantum Monte Carlo (QAQMC) algorithm for studying quantum quenches. I demonstrate the utility of QAQMC quantum Ising model and obtain high-precision results at the transition point, in particular showing generalized dynamic scaling in the quantum system. To further extend the methods, I study more complex systems such as spin-glasses and random graphs. The techniques allow us to investigate the problems efficiently. From the classical perspective, using the NEQ approach I verify the universality class of the 3D Ising spin-glasses. I also investigate the random 3-regular graphs in terms of both classical and quantum phase transitions. I demonstrate that under this simulation scheme, one can extract information associated with the classical and quantum spin-glass transitions without any knowledge prior to the simulation.

Effect of measurement protocol on organic aerosol measurements of exhaust emissions from gasoline and diesel vehicles

NASA Astrophysics Data System (ADS)

Kim, Youngseob; Sartelet, Karine; Seigneur, Christian; Charron, Aurélie; Besombes, Jean-Luc; Jaffrezo, Jean-Luc; Marchand, Nicolas; Polo, Lucie

2016-09-01

Exhaust emissions of semi-volatile organic compounds (SVOC) from passenger vehicles are usually estimated only for the particle phase via the total particulate matter measurements. However, they also need to be estimated for the gas phase, as they are semi-volatile. To better estimate SVOC emission factors of passenger vehicles, a measurement campaign using a chassis dynamometer was conducted with different instruments: (1) a constant volume sampling (CVS) system in which emissions were diluted with filtered air and sampling was performed on filters and polyurethane foams (PUF) and (2) a Dekati Fine Particle Sampler (FPS) in which emissions were diluted with purified air and sampled with on-line instruments (PTR-ToF-MS, HR-ToF-AMS, MAAP, CPC). Significant differences in the concentrations of organic carbon (OC) measured by the instruments are observed. The differences can be explained by sampling artefacts, differences between (1) the time elapsed during sampling (in the case of filter and PUF sampling) and (2) the time elapsed from emission to measurement (in the case of on-line instruments), which vary from a few seconds to 15 min, and by the different dilution factors. To relate elapsed times and measured concentrations of OC, the condensation of SVOC between the gas and particle phases is simulated with a dynamic aerosol model. The simulation results allow us to understand the relation between elapsed times and concentrations in the gas and particle phases. They indicate that the characteristic times to reach thermodynamic equilibrium between gas and particle phases may be as long as 8 min. Therefore, if the elapsed time is less than this characteristic time to reach equilibrium, gas-phase SVOC are not at equilibrium with the particle phase and a larger fraction of emitted SVOC will be in the gas phase than estimated by equilibrium theory, leading to an underestimation of emitted OC if only the particle phase is considered or if the gas-phase SVOC are estimated by equilibrium theory. Current European emission inventories for passenger cars do not yet estimate gas-phase SVOC emissions, although they may represent 60% of total emitted SVOC (gas + particle phases).

Optical-cell evidence for superheated ice under gas-hydrate-forming conditions

USGS Publications Warehouse

Stern, L.A.; Hogenboom, D.L.; Durham, W.B.; Kirby, S.H.; Chou, I.-Ming

1998-01-01

We previously reported indirect but compelling evidence that fine-grained H2O ice under elevated CH4 gas pressure can persist to temperatures well above its ordinary melting point while slowly reacting to form methane clathrate hydrate. This phenomenon has now been visually verified by duplicating these experiments in an optical cell while observing the very slow hydrate-forming process as the reactants were warmed from 250 to 290 K at methane pressures of 23 to 30 MPa. Limited hydrate growth occurred rapidly after initial exposure of the methane gas to the ice grains at temperatures well within the ice subsolidus region. No evidence for continued growth of the hydrate phase was observed until samples were warmed above the equilibrium H2O melting curve. With continued heating, no bulk melting of the ice grains or free liquid water was detected anywhere within the optical cell until hydrate dissociation conditions were reached (292 K at 30 MPa), even though full conversion of the ice grains to hydrate requires 6-8 h at temperatures approaching 290 K. In a separate experimental sequence, unreacted portions of H2O ice grains that had persisted to temperatures above their ordinary melting point were successfully induced to melt, without dissociating the coexisting hydrate in the sample tube, by reducing the pressure overstep of the equilibrium phase boundary and thereby reducing the rate of hydrate growth at the ice-hydrate interface. Results from similar tests using CO2 as the hydrate-forming species demonstrated that this superheating effect is not unique to the CH4-H2O system.

A Finite-Rate-Catalytic Model For Hypersonic Flows Informed By Molecular Dynamics

NASA Astrophysics Data System (ADS)

Schwartzentruber, T. E.; Valentini, P.; Norman, P.; Sorensen, C.

2011-05-01

The implementation of a finite-rate catalytic (FRC) wall boundary condition within a general 3D unstructured CFD solver is described. A set of one-step gas-surface chemical equations and atomistic parameters that deter- mine the reaction rates must be prescribed as input to the model. The chemical rate equations are solved at each wall face in the CFD simulation and result in a net production of species at the wall. In order for a finite- rate gas-surface reaction model to be consistent at equilibrium, it is determined that not all forward and back- ward rates can be specified arbitrarily. Provided that the forward rates for each surface recombination are as- signed, the backward rates must be determined using equilibrium constants that are consistent with the gas- phase chemistry model and thermodynamics. Reactive molecular dynamics (MD) simulations are performed us- ing the ReaxFFSiO potential to investigate oxygen-silica interactions. β-quartz and amorphous SiO2 surfaces are accommodated to a high temperature gas via MD simulation and reach a steady-state surface coverage. In addition to stable surface reconstructions a number of active sites are observed on which recombination occurs. Single collision MD simulations are performed where gas-phase oxygen atoms interact with the most dominant active site. Probabilities of recombination are found to have an exponential trend with gas-surface system temperature. The MD simulations are used to determine the activation energy for Eley-Rideal recombination of oxygen on a specific silica active site which is an important input parameter for the FRC model.

Phase stability in nanoscale material systems: extension from bulk phase diagrams

NASA Astrophysics Data System (ADS)

Bajaj, Saurabh; Haverty, Michael G.; Arróyave, Raymundo; Goddard Frsc, William A., III; Shankar, Sadasivan

2015-05-01

Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions.Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01535a

Inactivation of tumor suppressor genes and cancer therapy: An evolutionary game theory approach.

PubMed

Khadem, Heydar; Kebriaei, Hamed; Veisi, Zahra

2017-06-01

Inactivation of alleles in tumor suppressor genes (TSG) is one of the important issues resulting in evolution of cancerous cells. In this paper, the evolution of healthy, one and two missed allele cells is modeled using the concept of evolutionary game theory and replicator dynamics. The proposed model also takes into account the interaction rates of the cells as designing parameters of the system. Different combinations of the equilibrium points of the parameterized nonlinear system is studied and categorized into some cases. In each case, the interaction rates' values are suggested in a way that the equilibrium points of the replicator dynamics are located on an appropriate region of the state space. Based on the suggested interaction rates, it is proved that the system doesn't have any undesirable interior equilibrium point as well. Therefore, the system will converge to the desirable region, where there is a scanty level of cancerous cells. In addition, the proposed conditions for interaction rates guarantee that, when a trajectory of the system reaches the boundaries, then it will stay there forever which is a desirable property since the equilibrium points have been already located on the boundaries, appropriately. The simulation results show the effectiveness of the suggestions in the elimination of the cancerous cells in different scenarios. Copyright © 2017 Elsevier Inc. All rights reserved.

Grain boundary phases in bcc metals

DOE PAGES

Frolov, T.; Setyawan, W.; Kurtz, R. J.; ...

2018-01-01

Evolutionary grand-canonical search predicts novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum.

Chemical and isotopic fractionations by evaporation and their cosmochemical implications

NASA Astrophysics Data System (ADS)

Ozawa, Kazuhito; Nagahara, Hiroko

2001-07-01

A kinetic model for evaporation of a multi-component condensed phase with a fixed rate constant of the reaction is developed. A binary system with two isotopes for one of the components undergoing simple thermal histories (e.g., isothermal heating) is investigated in order to evaluate the extent of isotopic and chemical fractionations during evaporation. Diffusion in the condensed phase and the effect of back reaction from ambient gas are taken into consideration. Chemical and isotopic fractionation factors and the Péclet number for evaporation are the three main parameters that control the fractionation. Dust enrichment factor (η), the ratio of the initial dust quantity to that required for attainment of gas-dust equilibrium, is critical when back reactions become significant. Dust does not reach equilibrium with gas at η < 1. Notable chemical and isotopic fractionations usually take place under these conditions. There are two circumstances in which isotopic fractionation of a very volatile element does not accompany chemical fractionation during isothermal heating. One is free evaporation when diffusion in the condensed phase is very slow (η = 0), and the other is evaporation in the presence of ambient gas (η > 0). In the former case, a quasi-steady state in the diffusion boundary layer is maintained for isotopic fractionation but not for chemical fractionation. In the latter case, the back reaction brings the strong isotopic fractionation generated in the earlier stage of evaporation back to a negligibly small value in the later stage before complete evaporation. The model results are applied to cosmochemical fractionation of volatile elements during evaporation from a condensed phase that can be regarded as a binary solution phase. The wide range of potassium depletion without isotopic fractionation in various types of chondrules (Alexander et al., 2000) is explained by instantaneous heating followed by cooling in a closed system with various degrees of dust enrichment (η = 0.001-10) and cooling rates of less than ˜5°C/min. The extent of decoupling between isotopic and chemical fractionations of various elements in chondrules and matrix minerals may constrain the time scale and the conditions of heating and cooling processes in the early solar nebula.

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…

Phase Equilibrium Experiments on Potential Lunar Core Compositions: Extension of Current Knowledge to Multi-Component (Fe-Ni-Si-S-C) Systems

NASA Technical Reports Server (NTRS)

Righter, K.; Pando, K.; Danielson, L.

2014-01-01

Numerous geophysical and geochemical studies have suggested the existence of a small metallic lunar core, but the composition of that core is not known. Knowledge of the composition can have a large impact on the thermal evolution of the core, its possible early dynamo creation, and its overall size and fraction of solid and liquid. Thermal models predict that the current temperature at the core-mantle boundary of the Moon is near 1650 K. Re-evaluation of Apollo seismic data has highlighted the need for new data in a broader range of bulk core compositions in the PT range of the lunar core. Geochemical measurements have suggested a more volatile-rich Moon than previously thought. And GRAIL mission data may allow much better constraints on the physical nature of the lunar core. All of these factors have led us to determine new phase equilibria experimental studies in the Fe-Ni-S-C-Si system in the relevant PT range of the lunar core that will help constrain the composition of Moon's core.

Development of an R-based wrapper code for the computation of hydrochemical predominance diagrams based on PHREEQC modeling outputs

NASA Astrophysics Data System (ADS)

Mork, M. W.; Kracht, O.

2012-04-01

When investigating stability relations in aquatic solutions or rock-water interactions, the number of dissolved species and mineral phases involved can be overwhelming. To facilitate an overview about equilibrium relationships and how chemical elements are distributed between different aqueous ions, complexes, and solids, predominance diagrams are a widely used tool in aquatic chemistry. In the simplest approach, the predominance field boundaries can be calculated based on a set of mass action equations and log K values for the reactions between different species. Example given, for the popular redox diagram (pe-pH diagram), half cell reactions according to Nernst's equation can be used (Garrels & Christ 1965). In such case, boundaries between different species are "equal-activity" lines. However, for boundaries between solids and dissolved species a specific concentration needs to be stipulated, and the same applies if other components than those displayed in the diagram are involved in the possible reactions. In such case, the predominance field boundaries depend on the actual concentration values chosen. An alternative approach can be the computation of predominance diagrams using the full speciation obtained from a geochemical speciation program, which then needs to be coupled with an external wrapper code for appropriate control and data pre- and post-processing. In this way, the distribution of different species can be based on the consideration of complete chemical analysis obtained from laboratory investigations. We present the results of a student semester-project that aimed to develop and test an external wrapper program for the computation of pe-pH diagrams based on modeling outputs obtained with PHREEQC (Parkhurst & Appelo 1999). We have chosen PHREEQC for this core task as a geochemical calculation module, because of its capabilities to simulate a wide range of equilibrium reactions between water and minerals. Due to the intended final users, a free and extensible simulation platform was considered important. The wrapper program was created in the R environment which is freely available under the GNU General Public License (R Development Core Team 2011). The wrapper reads in analytical data in the standard PHREEQC input file format and then iterates over a systematic selection of pe and pH values. These data are transferred to PHREEQC for the calculation of a corresponding set of hydrochemical speciations based on thermodynamic equilibrium. The results of the PHREEQC simulations are subsequently analyzed by a postprocessor function in order to derive a two-dimensional representation of the dominant aquatic species in the pe-pH plane. In this step, the most abundant species at each grid point is identified as the predominant one. To investigate the utility of the program, differences in the speciation of iron were calculated from chemical compositions of water samples from one of our current field sites (Gardermoen / Øvre Romerike aquifer in S-Norway).

Vorticity interaction effects on blunt bodies. [hypersonic viscous shock layers

NASA Technical Reports Server (NTRS)

Anderson, E. C.; Wilcox, D. C.

1977-01-01

Numerical solutions of the viscous shock layer equations governing laminar and turbulent flows of a perfect gas and radiating and nonradiating mixtures of perfect gases in chemical equilibrium are presented for hypersonic flow over spherically blunted cones and hyperboloids. Turbulent properties are described in terms of the classical mixing length. Results are compared with boundary layer and inviscid flowfield solutions; agreement with inviscid flowfield data is satisfactory. Agreement with boundary layer solutions is good except in regions of strong vorticity interaction; in these flow regions, the viscous shock layer solutions appear to be more satisfactory than the boundary layer solutions. Boundary conditions suitable for hypersonic viscous shock layers are devised for an advanced turbulence theory.

Symmetry-protected topological insulator and its symmetry-enriched topologically ordered boundary

NASA Astrophysics Data System (ADS)

Wang, Juven; Wen, Xiao-Gang; Witten, Edward

We propose a mechanism for achieving symmetry-enriched topologically ordered boundaries for symmetry-protected topological states, including those of topological insulators. Several different boundary phases and their phase transitions are considered, including confined phases, deconfined phases, symmetry-breaking, gapped and gapless phases. National Science Foundation PHY-1606531, Corning Glass Works Foundation Fellowship, NSF Grant DMR- 1506475 and NSFC 11274192, the BMO Financial Group and the John Templeton Foundation No. 39901.

Finite-frequency sensitivity kernels for global seismic wave propagation based upon adjoint methods

NASA Astrophysics Data System (ADS)

Liu, Qinya; Tromp, Jeroen

2008-07-01

We determine adjoint equations and Fréchet kernels for global seismic wave propagation based upon a Lagrange multiplier method. We start from the equations of motion for a rotating, self-gravitating earth model initially in hydrostatic equilibrium, and derive the corresponding adjoint equations that involve motions on an earth model that rotates in the opposite direction. Variations in the misfit function χ then may be expressed as , where δlnm = δm/m denotes relative model perturbations in the volume V, δlnd denotes relative topographic variations on solid-solid or fluid-solid boundaries Σ, and ∇Σδlnd denotes surface gradients in relative topographic variations on fluid-solid boundaries ΣFS. The 3-D Fréchet kernel Km determines the sensitivity to model perturbations δlnm, and the 2-D kernels Kd and Kd determine the sensitivity to topographic variations δlnd. We demonstrate also how anelasticity may be incorporated within the framework of adjoint methods. Finite-frequency sensitivity kernels are calculated by simultaneously computing the adjoint wavefield forward in time and reconstructing the regular wavefield backward in time. Both the forward and adjoint simulations are based upon a spectral-element method. We apply the adjoint technique to generate finite-frequency traveltime kernels for global seismic phases (P, Pdiff, PKP, S, SKS, depth phases, surface-reflected phases, surface waves, etc.) in both 1-D and 3-D earth models. For 1-D models these adjoint-generated kernels generally agree well with results obtained from ray-based methods. However, adjoint methods do not have the same theoretical limitations as ray-based methods, and can produce sensitivity kernels for any given phase in any 3-D earth model. The Fréchet kernels presented in this paper illustrate the sensitivity of seismic observations to structural parameters and topography on internal discontinuities. These kernels form the basis of future 3-D tomographic inversions.

Spinel cataclasites in 15445 and 72435 - Petrology and criteria for equilibrium

NASA Technical Reports Server (NTRS)

Baker, M. B.; Herzberg, C. T.

1980-01-01

The problem of establishing the existence of equilibrium among the coexisting phases in the rock is addressed by presenting petrographic and mineral chemistry data on a new spinel cataclasite from 15445 (clast H) and data more extensive than those previously available on two clasts in 72435. Criteria useful in reconstructing the original petrology of these and other spinel cataclasites are analyzed by considering equilibrium among the different phases, that is, the mono- or polymict nature of these cataclasized samples. Finally, the role of impact processes in disturbing the equilibria is discussed.

Marine boundary layer cloud regimes and POC formation in an LES coupled to a bulk aerosol scheme

NASA Astrophysics Data System (ADS)

Berner, A. H.; Bretherton, C. S.; Wood, R.; Muhlbauer, A.

2013-07-01

A large-eddy simulation (LES) coupled to a new bulk aerosol scheme is used to study long-lived regimes of aerosol-boundary layer cloud-precipitation interaction and the development of pockets of open cells (POCs) in subtropical stratocumulus cloud layers. The aerosol scheme prognoses mass and number concentration of a single log-normal accumulation mode with surface and entrainment sources, evolving subject to processing of activated aerosol and scavenging of dry aerosol by cloud and rain. The LES with the aerosol scheme is applied to a range of steadily-forced simulations idealized from a well-observed POC case. The long-term system evolution is explored with extended two-dimensional simulations of up to 20 days, mostly with diurnally-averaged insolation. One three-dimensional two-day simulation confirms the initial development of the corresponding two-dimensional case. With weak mean subsidence, an initially aerosol-rich mixed layer deepens, the capping stratocumulus cloud slowly thickens and increasingly depletes aerosol via precipitation accretion, then the boundary layer transitions within a few hours into an open-cell regime with scattered precipitating cumuli, in which entrainment is much weaker. The inversion slowly collapses for several days until the cumulus clouds are too shallow to efficiently precipitate. Inversion cloud then reforms and radiatively drives renewed entrainment, allowing the boundary layer to deepen and become more aerosol-rich, until the stratocumulus layer thickens enough to undergo another cycle of open-cell formation. If mean subsidence is stronger, the stratocumulus never thickens enough to initiate drizzle and settles into a steady state. With lower initial aerosol concentrations, this system quickly transitions into open cells, collapses, and redevelops into a different steady state with a shallow, optically thin cloud layer. In these steady states, interstitial scavenging by cloud droplets is the main sink of aerosol number. The system is described in a reduced two-dimensional phase plane with inversion height and boundary-layer average aerosol concentrations as the state variables. Simulations with a full diurnal cycle show similar evolutions, except that open-cell formation is phase-locked into the early morning hours. The same steadily-forced modeling framework is applied to the development and evolution of a POC and the surrounding overcast boundary layer. An initial aerosol perturbation applied to a portion of the model domain leads that portion to transition into open-cell convection, forming a POC. Reduced entrainment in the POC induces a negative feedback between areal fraction covered by the POC and boundary layer depth changes. This stabilizes the system by controlling liquid water path and precipitation sinks of aerosol number in the overcast region, while also preventing boundary-layer collapse within the POC, allowing the POC and overcast to coexist indefinitely in a quasi-steady equilibrium.

Stability of hypersonic boundary-layer flows with chemistry

NASA Technical Reports Server (NTRS)

Reed, Helen L.; Stuckert, Gregory K.; Haynes, Timothy S.

1993-01-01

The effects of nonequilibrium chemistry and three dimensionality on the stability characteristics of hypersonic flows are discussed. In two-dimensional (2-D) and axisymmetric flows, the inclusion of chemistry causes a shift of the second mode of Mack to lower frequencies. This is found to be due to the increase in size of the region of relative supersonic flow because of the lower speeds of sound in the relatively cooler boundary layers. Although this shift in frequency is present in both the equilibrium and nonequilibrium air results, the equilibrium approximation predicts modes which are not observed in the nonequilibrium calculations (for the flight conditions considered). These modes are superpositions of incoming and outgoing unstable disturbances which travel supersonically relative to the boundary-layer edge velocity. Such solutions are possible because of the finite shock stand-off distance. Their corresponding wall-normal profiles exhibit an oscillatory behavior in the inviscid region between the boundary-layer edge and the bow shock. For the examination of three-dimensional (3-D) effects, a rotating cone is used as a model of a swept wing. An increase of stagnation temperature is found to be only slightly stabilizing. The correlation of transition location (N = 9) with parameters describing the crossflow profile is discussed. Transition location does not correlate with the traditional crossflow Reynolds number. A new parameter that appears to correlate for boundary-layer flow was found. A verification with experiments on a yawed cone is provided.

Phase boundaries of power-law Anderson and Kondo models: A poor man's scaling study

NASA Astrophysics Data System (ADS)

Cheng, Mengxing; Chowdhury, Tathagata; Mohammed, Aaron; Ingersent, Kevin

2017-07-01

We use the poor man's scaling approach to study the phase boundaries of a pair of quantum impurity models featuring a power-law density of states ρ (ɛ ) ∝|ɛ| r , either vanishing (for r >0 ) or diverging (for r <0 ) at the Fermi energy ɛ =0 , that gives rise to quantum phase transitions between local-moment and Kondo-screened phases. For the Anderson model with a pseudogap (i.e., r >0 ), we find the phase boundary for (a) 0 1 , where the phases are separated by first-order quantum phase transitions that are accessible only for broken p-h symmetry. For the p-h-symmetric Kondo model with easy-axis or easy-plane anisotropy of the impurity-band spin exchange, the phase boundary and scaling trajectories are obtained for both r >0 and r <0 . Throughout the regime of weak-to-moderate impurity-band coupling in which poor man's scaling is expected to be valid, the approach predicts phase boundaries in excellent qualitative and good quantitative agreement with the nonperturbative numerical renormalization group, while also establishing the functional relations between model parameters along these boundaries.

A Rotational Pressure-Correction Scheme for Incompressible Two-Phase Flows with Open Boundaries

PubMed Central

Dong, S.; Wang, X.

2016-01-01

Two-phase outflows refer to situations where the interface formed between two immiscible incompressible fluids passes through open portions of the domain boundary. We present several new forms of open boundary conditions for two-phase outflow simulations within the phase field framework, as well as a rotational pressure correction based algorithm for numerically treating these open boundary conditions. Our algorithm gives rise to linear algebraic systems for the velocity and the pressure that involve only constant and time-independent coefficient matrices after discretization, despite the variable density and variable viscosity of the two-phase mixture. By comparing simulation results with theory and the experimental data, we show that the method produces physically accurate results. We also present numerical experiments to demonstrate the long-term stability of the method in situations where large density contrast, large viscosity contrast, and backflows occur at the two-phase open boundaries. PMID:27163909

Non-equilibrium quantum phase transition via entanglement decoherence dynamics.

PubMed

Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

2016-10-07

We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained.

Completed Beltrami-Michell Formulation in Polar Coordinates

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Hopkins, Dale A.

2005-01-01

A set of conditions had not been formulated on the boundary of an elastic continuum since the time of Saint-Venant. This limitation prevented the formulation of a direct stress calculation method in elasticity for a continuum with a displacement boundary condition. The missed condition, referred to as the boundary compatibility condition, is now formulated in polar coordinates. The augmentation of the new condition completes the Beltrami-Michell formulation in polar coordinates. The completed formulation that includes equilibrium equations and a compatibility condition in the field as well as the traction and boundary compatibility condition is derived from the stationary condition of the variational functional of the integrated force method. The new method is illustrated by solving an example of a mixed boundary value problem for mechanical as well as thermal loads.

Computation of turbulent boundary layers on curved surfaces, 1 June 1975 - 31 January 1976

NASA Technical Reports Server (NTRS)

Wilcox, D. C.; Chambers, T. L.

1976-01-01

An accurate method was developed for predicting effects of streamline curvature and coordinate system rotation on turbulent boundary layers. A new two-equation model of turbulence was developed which serves as the basis of the study. In developing the new model, physical reasoning is combined with singular perturbation methods to develop a rational, physically-based set of equations which are, on the one hand, as accurate as mixing-length theory for equilibrium boundary layers and, on the other hand, suitable for computing effects of curvature and rotation. The equations are solved numerically for several boundary layer flows over plane and curved surfaces. For incompressible boundary layers, results of the computations are generally within 10% of corresponding experimental data. Somewhat larger discrepancies are noted for compressible applications.

Quasiparticle Coherence, Collective Modes, and Competing Order in Cuprate Superconductors

NASA Astrophysics Data System (ADS)

Hinton, James Patrick

In recent years, the study of cuprate superconductors has been dominated by the investigation of normal state properties. Of particular interest is the nature of interactions between superconductivity and other incipient orders which emerge above the superconducting transition temperature, Tc. The discovery of charge density wave (CDW) correlations in YBa2Cu3O6+x (YBCO) and HgBa2CuO 4+d (Hg-1201) has established that some form of charge order is ubiquitous in the cuprates. In this work, we explore the non-equilibrium dynamics of systems which sit near the boundary between superconductivity and competing orders. Ultrafast pump-probe spectroscopy is ideally suited to the study of competing order. Exciting the sample with an optical pulse perturbs the system from equilibrium, altering the balance between the co-existing orders. The return to equilibrium is then monitored by a time-delayed probe pulse, revealing multiple decay processes as well as collective excitations. We first apply this technique to Hg-1201, conducting a detailed study of the phase diagram. At temperatures near Tc, the pump pulse induces a non-equilibrium quasiparticle population. At Tc we observe a doping-dependent peak in the relaxation time of these quasiparticles which we associate with a divergence in the coherence time of the fluctuating CDW. Using heterodyne probing in the transient grating geometry, we are able to disentangle the transient reflectivity components associated with superconductivity and the pseudogap, domonstrating competition across the phase diagram. We also discuss the observation of a sharp transition in the nature of the pseudogap signal at ˜ 11% doping. In YBCO, we explore the temperature and doping dependence of coherent oscillations excited by the pump pulse. We associate these oscillations with the excitation of the CDW amplitude mode, and model their temperature dependence within the framework of a Landau model of competing orders. We conclude with an investigation of pseudogap dynamics in the electron doped compound Nd2-xCexCuO4+d as a function of temperature and doping. Near optimal doping, we observe the impulsive excitation of a critically damped mode, with time-temperature scaling consistent with quantum-critical fluctuations. This mode competes with superconductivity in a dynamical fashion, such that the suppression of this mode below T c can be lifted via photo-evaporation of the superconducting condensate.

Free boundary skin current magnetohydrodynamic equilibria

NASA Astrophysics Data System (ADS)

Reusch, Michael F.

1988-10-01

Function theoretic methods in the complex plane are used to develop simple parametric hodograph formulas that generate sharp boundary equilibria of arbitrary shape. The related method of Gorenflo [Z. Angew. Math. Phys. 16, 279 (1965)] and Merkel (Ph.D. thesis, University of Munich, 1965) 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.

Plasma diffusion at the magnetopause - The case of lower hybrid drift waves

NASA Technical Reports Server (NTRS)

Treumann, R. A.; Labelle, J.; Pottelette, R.

1991-01-01

The diffusion expected from the quasi-linear theory of the lower hybrid drift instability at the earth's magnetopause is recalculated. The resulting diffusion coefficient is marginally large enough to explain the thickness of the boundary layer under quiet conditions, based on observational upper limits for the wave intensities. Thus, one possible model for the boundary layer could involve equilibrium between the diffusion arising from lower hybrid waves and various loss processes.

Solute partitioning under continuous cooling conditions as a cooling rate indicator. [in lunar rocks

NASA Technical Reports Server (NTRS)

Onorato, P. I. K.; Hopper, R. W.; Yinnon, H.; Uhlmann, D. R.; Taylor, L. A.; Garrison, J. R.; Hunter, R.

1981-01-01

A model of solute partitioning in a finite body under conditions of continuous cooling is developed for the determination of cooling rates from concentration profile data, and applied to the partitioning of zirconium between ilmenite and ulvospinel in the Apollo 15 Elbow Crater rocks. Partitioning in a layered composite solid is described numerically in terms of concentration profiles and diffusion coefficients which are functions of time and temperature, respectively; a program based on the model can be used to calculate concentration profiles for various assumed cooling rates given the diffusion coefficients in the two phases and the equilibrium partitioning ratio over a range of temperatures. In the case of the Elbow Rock gabbros, the cooling rates are calculated from measured concentration ratios 10 microns from the interphase boundaries under the assumptions of uniform and equilibrium initial conditions at various starting temperatures. It is shown that the specimens could not have had uniform concentrations profiles at the previously suggested initial temperature of 1350 K. It is concluded that even under conditions where the initial temperature, grain sizes and solute diffusion coefficients are not well characterized, the model can be used to estimate the cooling rate of a grain assemblage to within an order of magnitude.

Point defect reduction in MOCVD (Al)GaN by chemical potential control and a comprehensive model of C incorporation in GaN

NASA Astrophysics Data System (ADS)

Reddy, Pramod; Washiyama, Shun; Kaess, Felix; Kirste, Ronny; Mita, Seiji; Collazo, Ramon; Sitar, Zlatko

2017-12-01

A theoretical framework that provides a quantitative relationship between point defect formation energies and growth process parameters is presented. It enables systematic point defect reduction by chemical potential control in metalorganic chemical vapor deposition (MOCVD) of III-nitrides. Experimental corroboration is provided by a case study of C incorporation in GaN. The theoretical model is shown to be successful in providing quantitative predictions of CN defect incorporation in GaN as a function of growth parameters and provides valuable insights into boundary phases and other impurity chemical reactions. The metal supersaturation is found to be the primary factor in determining the chemical potential of III/N and consequently incorporation or formation of point defects which involves exchange of III or N atoms with the reservoir. The framework is general and may be extended to other defect systems in (Al)GaN. The utility of equilibrium formalism typically employed in density functional theory in predicting defect incorporation in non-equilibrium and high temperature MOCVD growth is confirmed. Furthermore, the proposed theoretical framework may be used to determine optimal growth conditions to achieve minimum compensation within any given constraints such as growth rate, crystal quality, and other practical system limitations.

Modeling of thermodynamic non-equilibrium flows around cylinders and in channels

NASA Astrophysics Data System (ADS)

Sinha, Avick; Gopalakrishnan, Shiva

2017-11-01

Numerical simulations for two different types of flash-boiling flows, namely shear flow (flow through a de-Laval nozzle) and free shear flow (flow past a cylinder) are carried out in the present study. The Homogenous Relaxation Model (HRM) is used to model the thermodynamic non-equilibrium process. It was observed that the vaporization of the fluid stream, which was initially maintained at a sub-cooled state, originates at the nozzle throat. This is because the fluid accelerates at the vena-contracta and subsequently the pressure falls below the saturation vapor pressure, generating a two-phase mixture in the diverging section of the nozzle. The mass flow rate at the nozzle was found to decrease with the increase in fluid inlet temperature. A similar phenomenon also occurs for the free shear case due to boundary layer separation, causing a drop in pressure behind the cylinder. The mass fraction of vapor is maximum at rear end of the cylinder, where the size of the wake is highest. As the back pressure is reduced, severe flashing behavior was observed. The numerical simulations were validated against available experimental data. The authors gratefully acknowledge funding from the public-private partnership between DST, Confederation of Indian Industry and General Electric Pvt. Ltd.

A phase-field approach to nonequilibrium phase transformations in elastic solids via an intermediate phase (melt) allowing for interface stresses.

PubMed

Momeni, Kasra; Levitas, Valery I

2016-04-28

A phase-field approach for phase transformations (PTs) between three different phases at nonequilibrium temperatures is developed. It includes advanced mechanics, thermodynamically consistent interfacial stresses, and interface interactions. A thermodynamic Landau-Ginzburg potential developed in terms of polar order parameters satisfies the desired instability and equilibrium conditions for homogeneous phases. The interfacial stresses were introduced with some terms from large-strain formulation even though the small-strain assumption was utilized. The developed model is applied to study the PTs between two solid phases via a highly disordered intermediate phase (IP) or an intermediate melt (IM) hundreds of degrees below the melting temperature. In particular, the β ↔ δ PTs in HMX energetic crystals via IM are analyzed. The effects of various parameters (temperature, ratios of widths and energies of solid-solid (SS) to solid-melt (SM) interfaces, elastic energy, and interfacial stresses) on the formation, stability, and structure of the IM within a propagating SS interface are studied. Interfacial and elastic stresses within a SS interphase and their relaxation and redistribution with the appearance of a partial or complete IM are analyzed. The energy and structure of the critical nucleus (CN) of the IM are studied as well. In particular, the interfacial stresses increase the aspect-ratio of the CN. Although including elastic energy can drastically reduce the energy of the CN of the IM, the activation energy of the CN of the IM within the SS interface increases when interfacial tension is taken into account. The developed thermodynamic potential can also be modified to model other multiphase physical phenomena, such as multi-variant martensitic PTs, grain boundary and surface-induced pre-melting and PTs, as well as developing phase diagrams for IPs.

Theoretical and Experimental Methods in Hypersonic Flows (Les Methodes Theoriques et Experimentales pour l’Etude Des Ecoulements Hypersoniques)

DTIC Science & Technology

1993-04-01

PROCEEDINGS 514 OELECTE f Theoretical and A U Experimental Methods in A Hypersonic Flows (Les Methodes Th6oriques et Experimentales pour 1’Etude des...nitrogen ent for both equilibrium and non -equilibrium chemistry between the two groups . Both groups state that the boundary makes this mode even more...flowfield on control is also m?,ndatory unstable due to the necessary oblate shape of Hermes. when the experimental rebuilding is clearly poor and

Turing-Hopf bifurcations in a predator-prey model with herd behavior, quadratic mortality and prey-taxis

NASA Astrophysics Data System (ADS)

Liu, Xia; Zhang, Tonghua; Meng, Xinzhu; Zhang, Tongqian

2018-04-01

In this paper, we propose a predator-prey model with herd behavior and prey-taxis. Then, we analyze the stability and bifurcation of the positive equilibrium of the model subject to the homogeneous Neumann boundary condition. By using an abstract bifurcation theory and taking prey-tactic sensitivity coefficient as the bifurcation parameter, we obtain a branch of stable nonconstant solutions bifurcating from the positive equilibrium. Our results show that prey-taxis can yield the occurrence of spatial patterns.

(Magneto)caloric refrigeration: Is there light at the end of the tunnel?

DOE PAGES

Pecharsky, Vitalij K.; Cui, Jun; Johnson, Duane D.

2016-07-11

Here, caloric cooling and heat pumping rely on reversible thermal effects triggered in solids by magnetic, electric or stress fields. In the recent past, there have been several successful demonstrations of using first-order phase transition materials in laboratory cooling devices based on both the giant magnetocaloric and elastocaloric effects. All such materials exhibit non-equilibrium behaviours when driven through phase transformations by corresponding fields. Common wisdom is that non-equilibrium states should be avoided; yet, as we show using a model material exhibiting a giant magnetocaloric effect, non-equilibrium phase-separated states offer a unique opportunity to achieve uncommonly large caloric effects by verymore » small perturbations of the driving field(s).« less

(Magneto)caloric refrigeration: Is there light at the end of the tunnel?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pecharsky, Vitalij K.; Cui, Jun; Johnson, Duane D.

Here, caloric cooling and heat pumping rely on reversible thermal effects triggered in solids by magnetic, electric or stress fields. In the recent past, there have been several successful demonstrations of using first-order phase transition materials in laboratory cooling devices based on both the giant magnetocaloric and elastocaloric effects. All such materials exhibit non-equilibrium behaviours when driven through phase transformations by corresponding fields. Common wisdom is that non-equilibrium states should be avoided; yet, as we show using a model material exhibiting a giant magnetocaloric effect, non-equilibrium phase-separated states offer a unique opportunity to achieve uncommonly large caloric effects by verymore » small perturbations of the driving field(s).« less

Numerical optimization of perturbative coils for tokamaks

NASA Astrophysics Data System (ADS)

Lazerson, Samuel; Park, Jong-Kyu; Logan, Nikolas; Boozer, Allen; NSTX-U Research Team

2014-10-01

Numerical optimization of coils which apply three dimensional (3D) perturbative fields to tokamaks is presented. The application of perturbative 3D magnetic fields in tokamaks is now commonplace for control of error fields, resistive wall modes, resonant field drive, and neoclassical toroidal viscosity (NTV) torques. The design of such systems has focused on control of toroidal mode number, with coil shapes based on simple window-pane designs. In this work, a numerical optimization suite based on the STELLOPT 3D equilibrium optimization code is presented. The new code, IPECOPT, replaces the VMEC equilibrium code with the IPEC perturbed equilibrium code, and targets NTV torque by coupling to the PENT code. Fixed boundary optimizations of the 3D fields for the NSTX-U experiment are underway. Initial results suggest NTV torques can be driven by normal field spectrums which are not pitch-resonant with the magnetic field lines. Work has focused on driving core torque with n = 1 and edge torques with n = 3 fields. Optimizations of the coil currents for the planned NSTX-U NCC coils highlight the code's free boundary capability. This manuscript has been authored by Princeton University under Contract Number DE-AC02-09CH11466 with the U.S. Department of Energy.

Postbuckling and vibration of end-supported elastica pipes conveying fluid and columns under follower loads

NASA Astrophysics Data System (ADS)

Plaut, R. H.

2006-01-01

Fluid-conveying pipes with supported ends buckle when the fluid velocity reaches a critical value. For higher velocities, the postbuckled equilibrium shape can be directly related to that for a column under a follower end load. However, the corresponding vibration frequencies are different due to the Coriolis force associated with the fluid flow. Clamped-clamped, pinned-pinned, and clamped-pinned pipes are considered first. Axial sliding is permitted at the downstream end. The pipe is modeled as an inextensible elastica. The equilibrium shape may have large displacements, and small motions about that shape are analyzed. The behavior is conservative in the prebuckling range and nonconservative in the postbuckling range (during which the Coriolis force does work and the motions decay). Next, related columns are studied, first with a concentrated follower load at the axially sliding end, and then with a distributed follower load. In all cases, a shooting method is used to solve the nonlinear boundary-value problem for the equilibrium configuration, and to solve the linear boundary-value problem for the first four vibration frequencies. The results for the three different types of loading are compared.

Equilibrium Phase Behavior of the Square-Well Linear Microphase-Forming Model.

PubMed

Zhuang, Yuan; Charbonneau, Patrick

2016-07-07

We have recently developed a simulation approach to calculate the equilibrium phase diagram of particle-based microphase formers. Here, this approach is used to calculate the phase behavior of the square-well linear model for different strengths and ranges of the linear long-range repulsive component. The results are compared with various theoretical predictions for microphase formation. The analysis further allows us to better understand the mechanism for microphase formation in colloidal suspensions.

Detecting temperature fluctuations at equilibrium.

PubMed

Dixit, Purushottam D

2015-05-21

The Gibbs and the Boltzmann definition of temperature agree only in the macroscopic limit. The ambiguity in identifying the equilibrium temperature of a finite-sized 'small' system exchanging energy with a bath is usually understood as a limitation of conventional statistical mechanics. We interpret this ambiguity as resulting from a stochastically fluctuating temperature coupled with the phase space variables giving rise to a broad temperature distribution. With this ansatz, we develop the equilibrium statistics and dynamics of small systems. Numerical evidence using an analytically tractable model shows that the effects of temperature fluctuations can be detected in the equilibrium and dynamical properties of the phase space of the small system. Our theory generalizes statistical mechanics to small systems relevant in biophysics and nanotechnology.

Amorphous ices explained in terms of nonequilibrium phase transitions in supercooled water

NASA Astrophysics Data System (ADS)

Limmer, David; Chandler, David

2013-03-01

We analyze the phase diagram of supercooled water out-of-equilibrium using concepts from space-time thermodynamics and the dynamic facilitation theory of the glass transition, together with molecular dynamics simulations. We find that when water is driven out-of-equilibrium, it can exist in multiple amorphous states. In contrast, we find that when water is at equilibrium, it can exist in only one liquid state. The amorphous non-equilibrium states are solids, distinguished from the liquid by their lack of mobility, and distinguished from each other by their different densities and local structure. This finding explains the experimentally observed polyamorphism of water as a class of nonequilibrium phenomena involving glasses of different densities. While the amorphous solids can be long lived, they are thermodynamically unstable. When allowed to relax to equilibrium, they crystallize with pathways that pass first through liquid state configurations and then to ordered ice.

Phase Transitions and Scaling in Systems Far from Equilibrium

NASA Astrophysics Data System (ADS)

Täuber, Uwe C.

2017-03-01

Scaling ideas and renormalization group approaches proved crucial for a deep understanding and classification of critical phenomena in thermal equilibrium. Over the past decades, these powerful conceptual and mathematical tools were extended to continuous phase transitions separating distinct nonequilibrium stationary states in driven classical and quantum systems. In concordance with detailed numerical simulations and laboratory experiments, several prominent dynamical universality classes have emerged that govern large-scale, long-time scaling properties both near and far from thermal equilibrium. These pertain to genuine specific critical points as well as entire parameter space regions for steady states that display generic scale invariance. The exploration of nonstationary relaxation properties and associated physical aging scaling constitutes a complementary potent means to characterize cooperative dynamics in complex out-of-equilibrium systems. This review describes dynamic scaling features through paradigmatic examples that include near-equilibrium critical dynamics, driven lattice gases and growing interfaces, correlation-dominated reaction-diffusion systems, and basic epidemic models.

Intermittent Fermi-Pasta-Ulam Dynamics at Equilibrium

NASA Astrophysics Data System (ADS)

Campbell, David; Danieli, Carlo; Flach, Sergej

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

Extraction equilibrium of indium(III) from nitric acid solutions by di(2-ethylhexyl)phosphoric acid dissolved in kerosene.

PubMed

Tsai, Hung-Sheng; Tsai, Teh-Hua

2012-01-04

The extraction equilibrium of indium(III) from a nitric acid solution using di(2-ethylhexyl) phosphoric acid (D2EHPA) as an acidic extractant of organophosphorus compounds dissolved in kerosene was studied. By graphical and numerical analysis, the compositions of indium-D2EHPA complexes in organic phase and stoichiometry of the extraction reaction were examined. Nitric acid solutions with various indium concentrations at 25 °C were used to obtain the equilibrium constant of InR₃ in the organic phase. The experimental results showed that the extraction distribution ratios of indium(III) between the organic phase and the aqueous solution increased when either the pH value of the aqueous solution and/or the concentration of the organic phase extractant increased. Finally, the recovery efficiency of indium(III) in nitric acid was measured.

Rough-to-smooth transition of an equilibrium neutral constant stress layer

NASA Technical Reports Server (NTRS)

Logan, E., Jr.; Fichtl, G. H.

1975-01-01

Purpose of research on rough-to-smooth transition of an equilibrium neutral constant stress layer is to develop a model for low-level atmospheric flow over terrains of abruptly changing roughness, such as those occurring near the windward end of a landing strip, and to use the model to derive functions which define the extent of the region affected by the roughness change and allow adequate prediction of wind and shear stress profiles at all points within the region. A model consisting of two bounding logarithmic layers and an intermediate velocity defect layer is assumed, and dimensionless velocity and stress distribution functions which meet all boundary and matching conditions are hypothesized. The functions are used in an asymptotic form of the equation of motion to derive a relation which governs the growth of the internal boundary layer. The growth relation is used to predict variation of surface shear stress.

DNS of a non-equilibrium adverse pressure gradient turbulent boundary layer

NASA Astrophysics Data System (ADS)

Gungor, Taygun R.; Gungor, Ayse G.; Maciel, Yvan; Simens, Mark P.

2017-11-01

A new direct numerical simulation (DNS) dataset of a non-equilibrium adverse pressure gradient (APG) turbulent boundary layer (TBL) that evolves from a zero-pressure-gradient (ZPG) TBL to a TBL which is very close to separation at Reθ is around 8200 is presented. There are two simulations running together in the DNS computational setup. The APG TBL spans Reθ = 1476 - 8276 . Mean velocity results do not satisfy the log law as the defect in the velocity increases. The production and the Reynolds stress peak are observed around y /δ* = 1 after the flow is evolved up to a certain point. The new dataset is compared with other datasets in terms of mean values, Reynolds stresses and turbulent kinetic energy budgets and using this comparison scaling study is performed. Funded by in part by ITU-AYP and NSERC of Canada.

Deviations from LTE in a stellar atmosphere

NASA Technical Reports Server (NTRS)

Kalkofen, W.; Klein, R. I.; Stein, R. F.

1979-01-01

Deviations for LTE are investigated in an atmosphere of hydrogen atoms with one bound level, satisfying the equations of radiative, hydrostatic, and statistical equilibrium. The departure coefficient and the kinetic temperature as functions of the frequency dependence of the radiative cross section are studied analytically and numerically. Near the outer boundary of the atmosphere, the departure coefficient is smaller than unity when the radiative cross section grows with frequency faster than with the square of frequency; it exceeds unity otherwise. Far from the boundary the departure coefficient tends to exceed unity for any frequency dependence of the radiative cross section. Overpopulation always implies that the kinetic temperature in the statistical-equilibrium atmosphere is higher than the temperature in the corresponding LTE atmosphere. Upper and lower bounds on the kinetic temperature are given for an atmosphere with deviations from LTE only in the optically shallow layers when the emergent intensity can be described by a radiation temperature.

Large-eddy simulation of a boundary layer with concave streamwise curvature

NASA Technical Reports Server (NTRS)

Lund, Thomas S.

1994-01-01

Turbulence modeling continues to be one of the most difficult problems in fluid mechanics. Existing prediction methods are well developed for certain classes of simple equilibrium flows, but are still not entirely satisfactory for a large category of complex non-equilibrium flows found in engineering practice. Direct and large-eddy simulation (LES) approaches have long been believed to have great potential for the accurate prediction of difficult turbulent flows, but the associated computational cost has been prohibitive for practical problems. This remains true for direct simulation but is no longer clear for large-eddy simulation. Advances in computer hardware, numerical methods, and subgrid-scale modeling have made it possible to conduct LES for flows or practical interest at Reynolds numbers in the range of laboratory experiments. The objective of this work is to apply ES and the dynamic subgrid-scale model to the flow of a boundary layer over a concave surface.

Formation of metastable phases by spinodal decomposition

PubMed Central

Alert, Ricard; Tierno, Pietro; Casademunt, Jaume

2016-01-01

Metastable phases may be spontaneously formed from other metastable phases through nucleation. Here we demonstrate the spontaneous formation of a metastable phase from an unstable equilibrium by spinodal decomposition, which leads to a transient coexistence of stable and metastable phases. This phenomenon is generic within the recently introduced scenario of the landscape-inversion phase transitions, which we experimentally realize as a structural transition in a colloidal crystal. This transition exhibits a rich repertoire of new phase-ordering phenomena, including the coexistence of two equilibrium phases connected by two physically different interfaces. In addition, this scenario enables the control of sizes and lifetimes of metastable domains. Our findings open a new setting that broadens the fundamental understanding of phase-ordering kinetics, and yield new prospects of applications in materials science. PMID:27713406

Linear dynamics of classical spin as Mobius transformation

DOE PAGES

Galda, Alexey; Vinokur, Valerii М.

2017-04-26

Though the overwhelming majority of natural processes occur far from the equilibrium, general theoretical approaches to non-equilibrium phase transitions remain scarce. Recent breakthroughs introduced a description of open dissipative systems in terms of non-Hermitian quantum mechanics enabling the identification of a class of non-equilibrium phase transitions associated with the loss of combined parity (reflection) and time-reversal symmetries. Here we report that the time evolution of a single classical spin (e.g. monodomain ferromagnet) governed by the Landau-Lifshitz-Gilbert-Slonczewski equation in the absence of magnetic anisotropy terms is described by a Mobius transformation in complex stereographic coordinates. We identify the parity-time symmetry-breaking phasemore » transition occurring in spin-transfer torque-driven linear spin systems as a transition between hyperbolic and loxodromic classes of Mobius transformations, with the critical point of the transition corresponding to the parabolic transformation. However, this establishes the understanding of non-equilibrium phase transitions as topological transitions in configuration space.« less

Effects of elastic strain energy on the antisite defect of D0 22-Ni 3V phase

NASA Astrophysics Data System (ADS)

Zhang, Jing; Chen, Zheng; Wang, Yong Xin; Lu, Yan Li

2010-01-01

A time-dependent phase field microelasticity model of an elastically anisotropic Ni-Al-V solid is employed for a D0 22-Ni 3V antisite defect application. The elastic strain energy (ESE), caused by a coherent misfit, changes the behavior of the temporal evolution occupancy probability (OP), slows down the phase transformation, and eventually leads to directional coarsening of coherent microstructures. In particular, for the antisite defects (Ni V, V Ni) and ternary alloying elements (Al Ni, Al V), ESE is responsible for the decrease in the calculated equilibrium values of Ni V, Al Ni, and Al V, as well as the increase in the equilibrium value of V Ni. The gap between Ni V and V Ni and Al Ni and Al V is narrowed in the system involving ESE, but the calculated equilibrium magnitude of Ni V is still greater than that of V Ni. The calculated equilibrium magnitude of Al Ni was always greater than Al V in this study.

Experimental Investigation of Gas/Slag/Matte/Spinel Equilibria in the Cu-Fe-O-S-Si System at 1473 K (1200 °C) and P(SO2) = 0.25 atm

NASA Astrophysics Data System (ADS)

Hidayat, Taufiq; Fallah-Mehrjardi, Ata; Hayes, Peter C.; Jak, Evgueni

2018-04-01

New experimental data were obtained on the gas/slag/matte/spinel equilibria in the Cu-Fe-O-S-Si system at 1473 K (1200 °C) and P(SO2) = 0.25 atm covering Cu concentrations in matte between 42 and 78 wt pct Cu. Accurate measurements were obtained using high-temperature equilibration and the rapid quenching technique, followed by electron-probe X-ray microanalysis of equilibrium phase compositions. The use of spinel substrates made to support the samples ensures equilibrium with this primary phase solid, eliminates crucible contamination, and facilitates direct gas-condensed phase equilibrium and high quenching rates. Particular attention was given to the confirmation of the achievement of equilibrium. The results quantify the relationship between Cu in matte and oxygen partial pressure, sulfur in matte, oxygen in matte, Fe/SiO2 at slag liquidus, sulfur in slag, and dissolved copper in slag.

Reactive solute transport in streams: 1. Development of an equilibrium- based model

USGS Publications Warehouse

Runkel, Robert L.; Bencala, Kenneth E.; Broshears, Robert E.; Chapra, Steven C.

1996-01-01

An equilibrium-based solute transport model is developed for the simulation of trace metal fate and transport in streams. The model is formed by coupling a solute transport model with a chemical equilibrium submodel based on MINTEQ. The solute transport model considers the physical processes of advection, dispersion, lateral inflow, and transient storage, while the equilibrium submodel considers the speciation and complexation of aqueous species, precipitation/dissolution and sorption. Within the model, reactions in the water column may result in the formation of solid phases (precipitates and sorbed species) that are subject to downstream transport and settling processes. Solid phases on the streambed may also interact with the water column through dissolution and sorption/desorption reactions. Consideration of both mobile (water-borne) and immobile (streambed) solid phases requires a unique set of governing differential equations and solution techniques that are developed herein. The partial differential equations describing physical transport and the algebraic equations describing chemical equilibria are coupled using the sequential iteration approach.

Experimental determination of the phase relationships in Zr/2.5 8.0 at% Nb/0 6.7 at% Al alloys with 750 at ppm 0 and 250 at ppm N between 730 900° C

NASA Astrophysics Data System (ADS)

Peruzzi, A.; Bolcich, J.

1990-11-01

Zr alloys with 2.5 to 8.0 at% Nb and 0 to 6.7 at% Al were subjected to dynamic and static treatments between 730-900° C and studied by qualitative and quantitative optical metallography, electrical resistance, X-ray diffractometry and electron microanalysis. The experimental data were analyzed by taking into account the effects of oxygen and nitrogen impurities. The main results for Zn-Nb-Al alloys with 750 at ppm O and 250 at ppm N are the following: (i) Equilibrium relationships are established between the α (hcp), β (bcc) and Zr 3Al (Cu 3Au) phases along isothermal sections at 730, 771 and 800°C. (ii) The β/ α + β boundaries are determined along iso-aluminum vertical sections at 6.7, 3.3 and 0 at% Al. (iii) The addition of Al to Zr-Nb alloys increases the solubility of Nb in the α phase, its maximum value at 730° C being about 0.7-0.8 at% for 4 at% Al. (iv) Solubility values for Al in the α-phase of Zr-Al were estimated by extrapolation from ternary alloys. These estimates help to solve an existing discrepancy in the Zr-Al system.

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

PubMed Central

Matysik, Piotr; Jóźwiak, Stanisław; Czujko, Tomasz

2015-01-01

Fe-Al intermetallic alloys with aluminum content over 60 at% are in the area of the phase equilibrium diagram that is considerably less investigated in comparison to the high-symmetry Fe3Al and FeAl phases. Ambiguous crystallographic information and incoherent data referring to the phase equilibrium diagrams placed in a high-aluminum range have caused confusions and misinformation. Nowadays unequivocal material properties description of FeAl2, Fe2Al5 and FeAl3 intermetallic alloys is still incomplete. In this paper, the influence of aluminum content and processing parameters on phase composition is presented. The occurrence of low-symmetry FeAl2, Fe2Al5 and FeAl3 structures determined by chemical composition and phase transformations was defined by scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS) examinations. These results served to verify diffraction investigations (XRD) and to explain the mechanical properties of cast materials such as: hardness, Young’s modulus and fracture toughness evaluated using the nano-indentation technique. PMID:28787979

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Kezhao; Ni, Longchang; Lei, Zhenglong, E-ma

The tensile deformation behavior of laser welded Ti{sub 2}AlNb joints was investigated using in situ analysis methods. The fracture mode of the single-B2-phase fusion zone was quasi-cleavage at room temperature and intergranular at 650 °C, while that of base metal was microvoid coalescence at both room temperature and 650 °C. Tensile deformation at room temperature was observed using in situ SEM tensile testing. In base metal, microcracks nucleated and propagated mainly within the O phase or along O/B2 phase boundaries. While both the cross- and multi-slips were found in the single-B2-phase fusion zone, a confocal laser scanning microscopy was usedmore » to observe the crack initiation and propagation process in situ at 650 °C. Cracks mainly formed along the B2/O phase boundaries in base metal, along the fragile grain boundaries of B2 phase in the fusion zone. The thermal simulation experiment and following TEM analysis indicated that the precipitation of continuous O-phase films along the B2 grain boundaries resulted in the high temperature brittleness of laser welded Ti{sub 2}AlNb joints. - Highlights: •Cracks formed within O phase or along B2/O boundaries in the base metal. •Cross- and multi-slips relieved stress in the fusion zone at room temperature. •Cracks mainly formed along the B2/O boundaries at 650 °C. •In the fusion zone, intergranular cracks were in situ observed at 650 °C. •O-phase films along B2 grain boundaries caused the high temperature brittleness.« less

Evolution of Metallicity in Vanadium Dioxide by Creation of Oxygen Vacancies

NASA Astrophysics Data System (ADS)

Zhang, Zhen; Zuo, Fan; Wan, Chenghao; Dutta, Aveek; Kim, Jongbum; Rensberg, Jura; Nawrodt, Ronny; Park, Helen Hejin; Larrabee, Thomas J.; Guan, Xiaofei; Zhou, You; Prokes, S. M.; Ronning, Carsten; Shalaev, Vladimir M.; Boltasseva, Alexandra; Kats, Mikhail A.; Ramanathan, Shriram

2017-03-01

Tuning of the electronic state of correlated materials is key to their eventual use in advanced electronics and photonics. The prototypical correlated oxide (VO2 ) is insulating at room temperature and transforms to a metallic state when heated to 67 °C (340 K). We report the emergence of a metallic state that is preserved down to 1.8 K by annealing thin films of VO2 at an ultralow oxygen partial pressure (PO2˜10-24 atm ). The films can be reverted back to their original state by annealing in oxygen, and this process can be iterated multiple times. The metallic phase created by oxygen deficiency has a tetragonal rutile structure and contains a large number of oxygen vacancies far beyond the solubility at equilibrium (greater than approximately 50 times). The oxygen starvation reduces the oxidation state of vanadium from V4 + to V3 + and leads to the metallization. The extent of resistance reduction (concurrent with tuning of optical properties) can be controlled by the time-temperature envelope of the annealing conditions since the process is diffusionally driven. This experimental platform, which can extensively tune oxygen vacancies in correlated oxides, provides an approach to study emergent phases and defect-mediated adaptive electronic and structural phase boundary crossovers.

Kinetics of the cellular decomposition of supersaturated solid solutions

NASA Astrophysics Data System (ADS)

Ivanov, M. A.; Naumuk, A. Yu.

2014-09-01

A consistent description of the kinetics of the cellular decomposition of supersaturated solid solutions with the development of a spatially periodic structure of lamellar (platelike) type, which consists of alternating phases of precipitates on the basis of the impurity component and depleted initial solid solution, is given. One of the equations, which determines the relationship between the parameters that describe the process of decomposition, has been obtained from a comparison of two approaches in order to determine the rate of change in the free energy of the system. The other kinetic parameters can be described with the use of a variational method, namely, by the maximum velocity of motion of the decomposition boundary at a given temperature. It is shown that the mutual directions of growth of the lamellae of different phases are determined by the minimum value of the interphase surface energy. To determine the parameters of the decomposition, a simple thermodynamic model of states with a parabolic dependence of the free energy on the concentrations has been used. As a result, expressions that describe the decomposition rate, interlamellar distance, and the concentration of impurities in the phase that remain after the decomposition have been derived. This concentration proves to be equal to the half-sum of the initial concentration and the equilibrium concentration corresponding to the decomposition temperature.

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

ERIC Educational Resources Information Center

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

2011-01-01

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

Dynamics, morphogenesis and convergence of evolutionary quantum Prisoner's Dilemma games on networks

PubMed Central

Yong, Xi

2016-01-01

The authors proposed a quantum Prisoner's Dilemma (PD) game as a natural extension of the classic PD game to resolve the dilemma. Here, we establish a new Nash equilibrium principle of the game, propose the notion of convergence and discover the convergence and phase-transition phenomena of the evolutionary games on networks. We investigate the many-body extension of the game or evolutionary games in networks. For homogeneous networks, we show that entanglement guarantees a quick convergence of super cooperation, that there is a phase transition from the convergence of defection to the convergence of super cooperation, and that the threshold for the phase transitions is principally determined by the Nash equilibrium principle of the game, with an accompanying perturbation by the variations of structures of networks. For heterogeneous networks, we show that the equilibrium frequencies of super-cooperators are divergent, that entanglement guarantees emergence of super-cooperation and that there is a phase transition of the emergence with the threshold determined by the Nash equilibrium principle, accompanied by a perturbation by the variations of structures of networks. Our results explore systematically, for the first time, the dynamics, morphogenesis and convergence of evolutionary games in interacting and competing systems. PMID:27118882

Phase-space dynamics of opposition control in wall-bounded turbulent flows

NASA Astrophysics Data System (ADS)

Hwang, Yongyun; Ibrahim, Joseph; Yang, Qiang; Doohan, Patrick

2017-11-01

The phase-space dynamics of wall-bounded shear flow in the presence of opposition control is explored by examining the behaviours of a pair of nonlinear equilibrium solutions (exact coherent structures), edge state and life time of turbulence at low Reynolds numbers. While the control modifies statistics and phase-space location of the edge state and the lower-branch equilibrium solution very little, it is also found to regularise the periodic orbit on the edge state by reverting a period-doubling bifurcation. Only the upper-branch equilibrium solution and mean turbulent state are significantly modified by the control, and, in phase space, they gradually approach the edge state on increasing the control gain. It is found that this behaviour results in a significant reduction of the life time of turbulence, indicating that the opposition control significantly increases the probability that the turbulent solution trajectory passes through the edge state. Finally, it is shown that the opposition control increases the critical Reynolds number of the onset of the equilibrium solutions, indicating its capability of transition delay. This work is sponsored by the Engineering and Physical Sciences Research Council (EPSRC) in the UK (EP/N019342/1).

A FIRE-ACE/SHEBA Case Study of Mixed-Phase Arctic Boundary Layer Clouds: Entrainment Rate Limitations on Rapid Primary Ice Nucleation Processes

NASA Technical Reports Server (NTRS)

Fridlin, Ann; vanDiedenhoven, Bastiaan; Ackerman, Andrew S.; Avramov, Alexander; Mrowiec, Agnieszka; Morrison, Hugh; Zuidema, Paquita; Shupe, Matthew D.

2012-01-01

Observations of long-lived mixed-phase Arctic boundary layer clouds on 7 May 1998 during the First International Satellite Cloud Climatology Project (ISCCP) Regional Experiment (FIRE)Arctic Cloud Experiment (ACE)Surface Heat Budget of the Arctic Ocean (SHEBA) campaign provide a unique opportunity to test understanding of cloud ice formation. Under the microphysically simple conditions observed (apparently negligible ice aggregation, sublimation, and multiplication), the only expected source of new ice crystals is activation of heterogeneous ice nuclei (IN) and the only sink is sedimentation. Large-eddy simulations with size-resolved microphysics are initialized with IN number concentration N(sub IN) measured above cloud top, but details of IN activation behavior are unknown. If activated rapidly (in deposition, condensation, or immersion modes), as commonly assumed, IN are depleted from the well-mixed boundary layer within minutes. Quasi-equilibrium ice number concentration N(sub i) is then limited to a small fraction of overlying N(sub IN) that is determined by the cloud-top entrainment rate w(sub e) divided by the number-weighted ice fall speed at the surface v(sub f). Because w(sub c)< 1 cm/s and v(sub f)> 10 cm/s, N(sub i)/N(sub IN)<< 1. Such conditions may be common for this cloud type, which has implications for modeling IN diagnostically, interpreting measurements, and quantifying sensitivity to increasing N(sub IN) (when w(sub e)/v(sub f)< 1, entrainment rate limitations serve to buffer cloud system response). To reproduce observed ice crystal size distributions and cloud radar reflectivities with rapidly consumed IN in this case, the measured above-cloud N(sub IN) must be multiplied by approximately 30. However, results are sensitive to assumed ice crystal properties not constrained by measurements. In addition, simulations do not reproduce the pronounced mesoscale heterogeneity in radar reflectivity that is observed.

The critical point and two-phase boundary of seawater, 200–500°C

USGS Publications Warehouse

Bischoff, James L.; Rosenbauer, Robert J.

1984-01-01

The two-phase boundary of seawater was determined by isothermal decompression of fully condensed seawater in the range of 200–500°C. The pressure at which phase separation occurred for each isotherm was determined by a comparison of the refractive index of fluid removed from the top and bottom of the reaction vessel. The critical point was determined to be in the range of 403–406°C, 285–302 bar and was located by the inflection in the two-phase boundary and by the relative volume of fluid and vapor as a function of temperature. The two-phase boundary of 3.2% NaCl solution was found to coincide exactly with that of seawater over the range tested in the present study. The boundary for both is described by a single seventh-order polynomial equation. The two-phase boundary defines the maximum temperature of seawater circulating at depth in the oceanic crust. Thus the boundary puts a limit of about 390°C for seawater circulating near the seafloor at active ocean ridges (2.5 km water depth), and about 465°C at the top of a magma chamber occurring at 2 km below the seafloor.

Sphingomyelinase-Induced Domain Shape Relaxation Driven by Out-of-Equilibrium Changes of Composition

PubMed Central

Fanani, Maria Laura; De Tullio, Luisina; Hartel, Steffen; Jara, Jorge; Maggio, Bruno

2009-01-01

Abstract Sphingomyelinase (SMase)-induced ceramide (Cer)-enriched domains in a lipid monolayer are shown to result from an out-of-equilibrium situation. This is induced by a change of composition caused by the enzymatic production of Cer in a sphingomyelin (SM) monolayer that leads to a fast SM/Cer demixing into a liquid-condensed (LC), Cer-enriched and a liquid-expanded, SM-enriched phases. The morphological evolution and kinetic dependence of Cer-enriched domains is studied under continuous observation by epifluorescence microscopy. Domain shape annealing is observed from branched to rounded shapes after SMase activity quenching by EDTA, with a decay halftime of ∼10 min. An out-of-equilibrium fast domain growth is not the determinant factor for domain morphology. Domain shape rearrangement in nearly equilibrium conditions result from the counteraction of intradomain dipolar repulsion and line tension, according to McConnell's shape transition theory. Phase separation causes a transient compositional overshoot within the LC phase that implies an increased out-of-equilibrium enrichment of Cer into the LC domains. As a consequence, higher intradomain repulsion leads to transient branched structures that relax to rounded shapes by lowering the proportion of Cer in the domain to equilibrium values. The fast action of SMase can be taken as a compositional perturbation that brings about important consequences for the surface organization. PMID:18849413

Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

NASA Technical Reports Server (NTRS)

Lawson, John W.; Daw, Murray S.; Squire, Thomas H.; Bauschlicher, Charles W., Jr.

2012-01-01

A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

Radiation forcing by the atmospheric aerosols in the nocturnal boundary layer

NASA Astrophysics Data System (ADS)

Singh, D. K.; Ponnulakshami, V. K.; Mukund, V.; Subramanian, G.; Sreenivas, K. R.

2013-05-01

We have conducted experimental and theoretical studies on the radiation forcing due to suspended aerosols in the nocturnal boundary layer. We present radiative, conductive and convective equilibrium profile for different bottom boundaries where calculated Rayleigh number is higher than the critical Rayleigh number in laboratory conditions. The temperature profile can be fitted using an exponential distribution of aerosols concentration field. We also present the vertical temperature profiles in a nocturnal boundary in the presence of fog in the field. Our results show that during the presence of fog in the atmosphere, the ground temperature is greater than the dew-point temperature. The temperature profiles before and after the formation of fog are also observed to be different.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Computational analysis of Variable Thrust Engine (VTE) performance

NASA Technical Reports Server (NTRS)

Giridharan, M. G.; Krishnan, A.; Przekwas, A. J.

1993-01-01

The Variable Thrust Engine (VTE) of the Orbital Maneuvering Vehicle (OMV) uses a hypergolic propellant combination of Monomethyl Hydrazine (MMH) and Nitrogen Tetroxide (NTO) as fuel and oxidizer, respectively. The performance of the VTE depends on a number of complex interacting phenomena such as atomization, spray dynamics, vaporization, turbulent mixing, convective/radiative heat transfer, and hypergolic combustion. This study involved the development of a comprehensive numerical methodology to facilitate detailed analysis of the VTE. An existing Computational Fluid Dynamics (CFD) code was extensively modified to include the following models: a two-liquid, two-phase Eulerian-Lagrangian spray model; a chemical equilibrium model; and a discrete ordinate radiation heat transfer model. The modified code was used to conduct a series of simulations to assess the effects of various physical phenomena and boundary conditions on the VTE performance. The details of the models and the results of the simulations are presented.

Numerical Simulation and Quantitative Uncertainty Assessment of Microchannel Flow

NASA Astrophysics Data System (ADS)

Debusschere, Bert; Najm, Habib; Knio, Omar; Matta, Alain; Ghanem, Roger; Le Maitre, Olivier

2002-11-01

This study investigates the effect of uncertainty in physical model parameters on computed electrokinetic flow of proteins in a microchannel with a potassium phosphate buffer. The coupled momentum, species transport, and electrostatic field equations give a detailed representation of electroosmotic and pressure-driven flow, including sample dispersion mechanisms. The chemistry model accounts for pH-dependent protein labeling reactions as well as detailed buffer electrochemistry in a mixed finite-rate/equilibrium formulation. To quantify uncertainty, the governing equations are reformulated using a pseudo-spectral stochastic methodology, which uses polynomial chaos expansions to describe uncertain/stochastic model parameters, boundary conditions, and flow quantities. Integration of the resulting equations for the spectral mode strengths gives the evolution of all stochastic modes for all variables. Results show the spatiotemporal evolution of uncertainties in predicted quantities and highlight the dominant parameters contributing to these uncertainties during various flow phases. This work is supported by DARPA.

On the analysis of the double Hopf bifurcation in machining processes via centre manifold reduction

NASA Astrophysics Data System (ADS)

Molnar, T. G.; Dombovari, Z.; Insperger, T.; Stepan, G.

2017-11-01

The single-degree-of-freedom model of orthogonal cutting is investigated to study machine tool vibrations in the vicinity of a double Hopf bifurcation point. Centre manifold reduction and normal form calculations are performed to investigate the long-term dynamics of the cutting process. The normal form of the four-dimensional centre subsystem is derived analytically, and the possible topologies in the infinite-dimensional phase space of the system are revealed. It is shown that bistable parameter regions exist where unstable periodic and, in certain cases, unstable quasi-periodic motions coexist with the equilibrium. Taking into account the non-smoothness caused by loss of contact between the tool and the workpiece, the boundary of the bistable region is also derived analytically. The results are verified by numerical continuation. The possibility of (transient) chaotic motions in the global non-smooth dynamics is shown.

Microstructure and mechanical properties of Al-3Fe alloy processed by equal channel angular extrusion

NASA Astrophysics Data System (ADS)

Fuxiao, Yu; Fang, Liu; Dazhi, Zhao; Toth, Laszlo S.

2014-08-01

Al-Fe alloys are attractive for applications at temperatures beyond those normally associated with the conventional aluminum alloys. Under proper solidification condition, a full eutectic microstructure can be generated in Al-Fe alloys at Fe concentration well in excess of the eutectic composition of 1.8 wt.% Fe. The microstructure in this case is characterized by the metastable regular eutectic Al-Al6Fe fibers of nano-scale in diameter, instead of the equilibrium eutectic Al-Al3Fe phase. In this study, the microstructure and mechanical properties of the Al-3Fe alloy with metastable Al6Fe particles deformed by equal channel angular extrusion were investigated. Severe plastic deformation results in a microstructure consisting of submicron equiaxed Al grains with a uniform distribution of submicron Al6Fe particles on the grain boundaries. The room temperature tensile properties of the alloy with this microstructure will be presented.

Postural orientation and equilibrium processes associated with increased postural sway in autism spectrum disorder (ASD).

PubMed

Wang, Zheng; Hallac, Rami R; Conroy, Kaitlin C; White, Stormi P; Kane, Alex A; Collinsworth, Amy L; Sweeney, John A; Mosconi, Matthew W

2016-01-01

Increased postural sway has been repeatedly documented in children with autism spectrum disorder (ASD). Characterizing the control processes underlying this deficit, including postural orientation and equilibrium, may provide key insights into neurophysiological mechanisms associated with ASD. Postural orientation refers to children's ability to actively align their trunk and head with respect to their base of support, while postural equilibrium is an active process whereby children coordinate ankle dorsi-/plantar-flexion and hip abduction/adduction movements to stabilize their upper body. Dynamic engagement of each of these control processes is important for maintaining postural stability, though neither postural orientation nor equilibrium has been studied in ASD. Twenty-two children with ASD and 21 age and performance IQ-matched typically developing (TD) controls completed three standing tests. During static stance, participants were instructed to stand as still as possible. During dynamic stances, participants swayed at a comfortable speed and magnitude in either anterior-posterior (AP) or mediolateral (ML) directions. The center of pressure (COP) standard deviation and trajectory length were examined to determine if children with ASD showed increased postural sway. Postural orientation was assessed using a novel virtual time-to-contact (VTC) approach that characterized spatiotemporal dimensions of children's postural sway (i.e., body alignment) relative to their postural limitation boundary, defined as the maximum extent to which each child could sway in each direction. Postural equilibrium was quantified by evaluating the amount of shared or mutual information of COP time series measured along the AP and ML directions. Consistent with prior studies, children with ASD showed increased postural sway during both static and dynamic stances relative to TD children. In regard to postural orientation processes, children with ASD demonstrated reduced spatial perception of their postural limitation boundary towards target directions and reduced time to correct this error during dynamic postural sways but not during static stance. Regarding postural equilibrium, they showed a compromised ability to decouple ankle dorsi-/plantar-flexion and hip abduction/adduction processes during dynamic stances. These results suggest that deficits in both postural orientation and equilibrium processes contribute to reduced postural stability in ASD. Specifically, increased postural sway in ASD appears to reflect patients' impaired perception of their body movement relative to their own postural limitation boundary as well as a reduced ability to decouple distinct ankle and hip movements to align their body during standing. Our findings that deficits in postural orientation and equilibrium are more pronounced during dynamic compared to static stances suggests that the increased demands of everyday activities in which children must dynamically shift their COP involve more severe postural control deficits in ASD relative to static stance conditions that often are studied. Systematic assessment of dynamic postural control processes in ASD may provide important insights into new treatment targets and neurodevelopmental mechanisms.

Gapped boundary phases of topological insulators via weak coupling

DOE PAGES

Seiberg, Nathan; Witten, Edward

2016-11-04

The standard boundary state of a topological insulator in 3 + 1 dimensions has gapless charged fermions. We present model systems that reproduce this standard gapless boundary state in one phase, but also have gapped phases with topological order. Our models are weakly coupled and all the dynamics is explicit. We rederive some known boundary states of topological insulators and construct new ones. Consistency with the standard spin/charge relation of condensed matter physics places a nontrivial constraint on models

Non-equilibrium quantum phase transition via entanglement decoherence dynamics

PubMed Central

Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

2016-01-01

We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained. PMID:27713556