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

Nonequilibrium Phase Transitions in Supercooled Water

NASA Astrophysics Data System (ADS)

Limmer, David; Chandler, David

2012-02-01

We present results of a simulation study of water driven out of equilibrium. Using transition path sampling, we can probe stationary path distributions parameterize by order parameters that are extensive in space and time. We find that by coupling external fields to these parameters, we can drive water through a first order dynamical phase transition into amorphous ice. By varying the initial equilibrium distributions we can probe pathways for the creation of amorphous ices of low and high densities.

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.

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

Equilibrium polymerization models of re-entrant self-assembly

NASA Astrophysics Data System (ADS)

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

2009-04-01

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

Generic finite size scaling for discontinuous nonequilibrium phase transitions into absorbing states

NASA Astrophysics Data System (ADS)

de Oliveira, M. M.; da Luz, M. G. E.; Fiore, C. E.

2015-12-01

Based on quasistationary distribution ideas, a general finite size scaling theory is proposed for discontinuous nonequilibrium phase transitions into absorbing states. Analogously to the equilibrium case, we show that quantities such as response functions, cumulants, and equal area probability distributions all scale with the volume, thus allowing proper estimates for the thermodynamic limit. To illustrate these results, five very distinct lattice models displaying nonequilibrium transitions—to single and infinitely many absorbing states—are investigated. The innate difficulties in analyzing absorbing phase transitions are circumvented through quasistationary simulation methods. Our findings (allied to numerical studies in the literature) strongly point to a unifying discontinuous phase transition scaling behavior for equilibrium and this important class of nonequilibrium systems.

Non-equilibrium phase transitions in a liquid crystal

NASA Astrophysics Data System (ADS)

Dan, K.; Roy, M.; Datta, A.

2015-09-01

The present manuscript describes kinetic behaviour of the glass transition and non-equilibrium features of the "Nematic-Isotropic" (N-I) phase transition of a well known liquid crystalline material N-(4-methoxybenzylidene)-4-butylaniline from the effects of heating rate and initial temperature on the transitions, through differential scanning calorimetry (DSC), Fourier transform infrared and fluorescence spectroscopy. Around the vicinity of the glass transition temperature (Tg), while only a change in the baseline of the ΔCp vs T curve is observed for heating rate (β) > 5 K min-1, consistent with a glass transition, a clear peak for β ≤ 5 K min-1 and the rapid reduction in the ΔCp value from the former to the latter rate correspond to an order-disorder transition and a transition from ergodic to non-ergodic behaviour. The ln β vs 1000/T curve for the glass transition shows convex Arrhenius behaviour that can be explained very well by a purely entropic activation barrier [Dan et al., Eur. Phys. Lett. 108, 36007 (2014)]. Fourier transform infrared spectroscopy indicates sudden freezing of the out-of-plane distortion vibrations of the benzene rings around the glass transition temperature and a considerable red shift indicating enhanced coplanarity of the benzene rings and, consequently, enhancement in the molecular ordering compared to room temperature. We further provide a direct experimental evidence of the non-equilibrium nature of the N-I transition through the dependence of this transition temperature (TNI) and associated enthalpy change (ΔH) on the initial temperature (at fixed β-values) for the DSC scans. A plausible qualitative explanation based on Mesquita's extension of Landau-deGennes theory [O. N. de Mesquita, Braz. J. Phys. 28, 257 (1998)] has been put forward. The change in the molecular ordering from nematic to isotropic phase has been investigated through fluorescence anisotropy measurements where the order parameter, quantified by the anisotropy, goes to zero from nematic to isotropic phase. To a point below the transition temperature, the order parameter is constant but decreases linearly with increase in temperature below that indicating the dependence of nematic ordering on the initial temperature during heating consistent with the non-equilibrium nature of nematic-isotropic phase transition.

Parity-time symmetry breaking in magnetic systems

DOE PAGES

Galda, Alexey; Vinokur, Valerii M.

2016-07-14

The understanding of out-of-equilibrium physics, especially dynamic instabilities and dynamic phase transitions, is one of the major challenges of contemporary science, spanning the broadest wealth of research areas that range from quantum optics to living organisms. By focusing on nonequilibrium dynamics of an open dissipative spin system, we introduce a non-Hermitian Hamiltonian approach, in which non-Hermiticity reflects dissipation and deviation from equilibrium. The imaginary part of the proposed spin Hamiltonian describes the effects of Gilbert damping and applied Slonczewski spin-transfer torque. In the classical limit, our approach reproduces Landau-Lifshitz-Gilbert-Slonczewski dynamics of a large macrospin. Here, we reveal the spin-transfer torque-drivenmore » parity-time symmetry-breaking phase transition corresponding to a transition from precessional to exponentially damped spin dynamics. Micromagnetic simulations for nanoscale ferromagnetic disks demonstrate the predicted effect. These findings can pave the way to a general quantitative description of out-of-equilibrium phase transitions driven by spontaneous parity-time symmetry breaking.« less

Entropic Description of Gas Hydrate Ice-Liquid Equilibrium via Enhanced Sampling of Coexisting Phases

NASA Astrophysics Data System (ADS)

Małolepsza, Edyta; Kim, Jaegil; Keyes, Tom

2015-05-01

Metastable β ice holds small guest molecules in stable gas hydrates, so its solid-liquid equilibrium is of interest. However, aqueous crystal-liquid transitions are very difficult to simulate. A new molecular dynamics algorithm generates trajectories in a generalized N P T ensemble and equilibrates states of coexisting phases with a selectable enthalpy. With replicas spanning the range between β ice and liquid water, we find the statistical temperature from the enthalpy histograms and characterize the transition by the entropy, introducing a general computational procedure for first-order transitions.

Entropic description of gas hydrate ice/liquid equilibrium via enhanced sampling of coexisting phases

DOE PAGES

Malolepsza, Edyta; Kim, Jaegil; Keyes, Tom

2015-04-28

Metastable β ice holds small guest molecules in stable gas hydrates, so its solid/liquid equilibrium is of interest. However, aqueous crystal/liquid transitions are very difficult to simulate. A new MD algorithm generates trajectories in a generalized NPT ensemble and equilibrates states of coexisting phases with a selectable enthalpy. Furthermore, with replicas spanning the range between β ice and liquid water we find the statistical temperature from the enthalpy histograms and characterize the transition by the entropy, introducing a general computational procedure for first-order transitions.

Eigenstate Phase Transitions

NASA Astrophysics Data System (ADS)

Zhao, Bo

Phase transitions are one of the most exciting physical phenomena ever discovered. The understanding of phase transitions has long been of interest. Recently eigenstate phase transitions have been discovered and studied; they are drastically different from traditional thermal phase transitions. In eigenstate phase transitions, a sharp change is exhibited in properties of the many-body eigenstates of the Hamiltonian of a quantum system, but not the thermal equilibrium properties of the same system. In this thesis, we study two different types of eigenstate phase transitions. The first is the eigenstate phase transition within the ferromagnetic phase of an infinite-range spin model. By studying the interplay of the eigenstate thermalization hypothesis and Ising symmetry breaking, we find two eigenstate phase transitions within the ferromagnetic phase: In the lowest-temperature phase the magnetization can macroscopically oscillate by quantum tunneling between up and down. The relaxation of the magnetization is always overdamped in the remainder of the ferromagnetic phase, which is further divided into phases where the system thermally activates itself over the barrier between the up and down states, and where it quantum tunnels. The second is the many-body localization phase transition. The eigenstates on one side of the transition obey the eigenstate thermalization hypothesis; the eigenstates on the other side are many-body localized, and thus thermal equilibrium need not be achieved for an initial state even after evolving for an arbitrary long time. We study this many-body localization phase transition in the strong disorder renormalization group framework. After setting up a set of coarse-graining rules for a general one dimensional chain, we get a simple "toy model'' and obtain an almost purely analytical solution to the infinite-randomness critical fixed point renormalization group equation. We also get an estimate of the correlation length critical exponent nu ≈ 2.5.

Free Energy Minimization by Simulated Annealing with Applications to Lithospheric Slabs and Mantle Plumes

NASA Astrophysics Data System (ADS)

Bina, C. R.

An optimization algorithm based upon the method of simulated annealing is of utility in calculating equilibrium phase assemblages as functions of pressure, temperature, and chemical composi tion. Operating by analogy to the statistical mechanics of the chemical system, it is applicable both to problems of strict chemical equilibrium and to problems involving metastability. The method reproduces known phase diagrams and illustrates the expected thermal deflection of phase transitions in thermal models of subducting lithospheric slabs and buoyant mantle plumes. It reveals temperature-induced changes in phase transition sharpness and the stability of Fe-rich γ phase within an α+γ field in cold slab thermal models, and it suggests that transitions such as the possible breakdown of silicate perovskite to mixed oxides can amplify velocity anomalies.

Phase transitions and baryogenesis from decays

DOE PAGES

Shuve, Brian; Tamarit, Carlos

2017-10-18

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

Phase transitions and baryogenesis from decays

NASA Astrophysics Data System (ADS)

Shuve, Brian; Tamarit, Carlos

2017-10-01

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

THE ROLE OF METASTABLE STATES IN POLYMER PHASE TRANSITIONS: Concepts, Principles, and Experimental Observations

NASA Astrophysics Data System (ADS)

Cheng, Stephen Z. D.; Keller, Andrew

1998-08-01

Polymer phases can be described in the same way as phases in other condensed matter using a number density operator and its correlation functions. This description requires the understanding of symmetry operations and order at different atomic and molecular levels. Statistical mechanics provides a link between the microscopic description of the structure and motion and the macroscopic thermodynamic properties. Within the limits of the laws of thermodynamics, polymers exhibit a rich variety of phase transition behaviors. By definition, a first-order phase transition describes a transformation that involves a sudden change of thermodynamic properties at its transition temperature, whereas higher-order phase transitions are classified as critical phenomena. Of special interest is the role of metastability in phase and phase transition behaviors. Although a metastable state possesses a local free energy minimum, it is not at the global equilibrium. Furthermore, metastable states can also be associated with phase sizes. Metastable behavior is also observed in phase transformations that are impeded by kinetic limitations along the pathway to thermodynamic equilibrium. This is illustrated in structural and morphological investigations of crystallization and mesophase transitions, liquid-liquid phase separation, vitrification, and gel formation, as well as combinations of transformation processes. In these cases, the metastable state often becomes the dominant state for the entire system and is observed over a range of time and size scales. This review describes the general principles of metastability in polymer phases and phase transitions and provides illustrations from current experimental works in selected areas.

Twofold Transition in PT-symmetric Coupled Oscillators

DTIC Science & Technology

2013-12-26

theoretical model exhibits two PT transitions depending on the size of the coupling parameter . For small , the PT symmetry is broken and the system is...small , the PT symmetry is broken and the system is not in equilibrium, but when becomes sufficiently large, the system undergoes a transition to...an equilibrium phase in which the PT symmetry is unbroken. For very large , the system undergoes a second transition and is no longer in

Liquid-glass transition in equilibrium

NASA Astrophysics Data System (ADS)

Parisi, G.; Seoane, B.

2014-02-01

We show in numerical simulations that a system of two coupled replicas of a binary mixture of hard spheres undergoes a phase transition in equilibrium at a density slightly smaller than the glass transition density for an unreplicated system. This result is in agreement with the theories that predict that such a transition is a precursor of the standard ideal glass transition. The critical properties are compatible with those of an Ising system. The relations of this approach to the conventional approach based on configurational entropy are briefly discussed.

Controlling dynamical quantum phase transitions

NASA Astrophysics Data System (ADS)

Kennes, D. M.; Schuricht, D.; Karrasch, C.

2018-05-01

We study the dynamics arising from a double quantum quench where the parameters of a given Hamiltonian are abruptly changed from being in an equilibrium phase A to a different phase B and back (A →B →A ). As prototype models, we consider the (integrable) transverse Ising field as well as the (nonintegrable) ANNNI model. The return amplitude features nonanalyticities after the first quench through the equilibrium quantum critical point (A →B ), which is routinely taken as a signature of passing through a so-called dynamical quantum phase transition. We demonstrate that nonanalyticities after the second quench (B →A ) can be avoided and reestablished in a recurring manner upon increasing the time T spent in phase B. The system retains an infinite memory of its past state, and one has the intriguing opportunity to control at will whether or not dynamical quantum phase transitions appear after the second quench.

Condensation of helium in aerogel and athermal dynamics of the random-field Ising model.

PubMed

Aubry, Geoffroy J; Bonnet, Fabien; Melich, Mathieu; Guyon, Laurent; Spathis, Panayotis; Despetis, Florence; Wolf, Pierre-Etienne

2014-08-22

High resolution measurements reveal that condensation isotherms of (4)He in high porosity silica aerogel become discontinuous below a critical temperature. We show that this behavior does not correspond to an equilibrium phase transition modified by the disorder induced by the aerogel structure, but to the disorder-driven critical point predicted for the athermal out-of-equilibrium dynamics of the random-field Ising model. Our results evidence the key role of nonequilibrium effects in the phase transitions of disordered systems.

Nonequilibrium Tricritical Point in a System with Long-Range Interactions

NASA Astrophysics Data System (ADS)

Antoniazzi, Andrea; Fanelli, Duccio; Ruffo, Stefano; Yamaguchi, Yoshiyuki Y.

2007-07-01

Systems with long-range interactions display a short-time relaxation towards quasistationary states whose lifetime increases with system size. With reference to the Hamiltonian mean field model, we here show that a maximum entropy principle, based on Lynden-Bell’s pioneering idea of “violent relaxation,” predicts the presence of out-of-equilibrium phase transitions separating the relaxation towards homogeneous (zero magnetization) or inhomogeneous (nonzero magnetization) quasistationary states. When varying the initial condition within a family of “water bags” with different initial magnetization and energy, first- and second-order phase transition lines are found that merge at an out-of-equilibrium tricritical point. Metastability is theoretically predicted and numerically checked around the first-order phase transition line.

Competition between crystallization and glassification for particles with short-ranged attraction. Possible applications to protein crystallization

NASA Astrophysics Data System (ADS)

Zaccarelli, E.; Sciortino, F.; Tartaglia, P.; Foffi, G.; McCullagh, G. D.; Lawlor, A.; Dawson, K. A.

2002-11-01

We discuss the phase behaviour of spherical hard-core particles, with an attractive potential, as described by a hard-core Yukawa model. The ratio of the range of the attraction to the diameter of the particles is an important control parameter of the problem. Upon decreasing the range of the attraction, the phase diagram changes quite significantly, with the liquid-gas transition becoming metastable, and the crystal being in equilibrium with the fluid, with no intervening liquid. We also study the glass transition lines and, crucially, find that the situation, being very simple for pure repulsive potentials, becomes much richer in competition between glass and crystal phases for short-range attractions. Also a transition between attractive and repulsive glass appears somewhat in analogy with the isostructural equilibrium transition between two crystals.

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.

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.

On the definition of a Monte Carlo model for binary crystal growth.

PubMed

Los, J H; van Enckevort, W J P; Meekes, H; Vlieg, E

2007-02-01

We show that consistency of the transition probabilities in a lattice Monte Carlo (MC) model for binary crystal growth with the thermodynamic properties of a system does not guarantee the MC simulations near equilibrium to be in agreement with the thermodynamic equilibrium phase diagram for that system. The deviations remain small for systems with small bond energies, but they can increase significantly for systems with large melting entropy, typical for molecular systems. These deviations are attributed to the surface kinetics, which is responsible for a metastable zone below the liquidus line where no growth occurs, even in the absence of a 2D nucleation barrier. Here we propose an extension of the MC model that introduces a freedom of choice in the transition probabilities while staying within the thermodynamic constraints. This freedom can be used to eliminate the discrepancy between the MC simulations and the thermodynamic equilibrium phase diagram. Agreement is achieved for that choice of the transition probabilities yielding the fastest decrease of the free energy (i.e., largest growth rate) of the system at a temperature slightly below the equilibrium temperature. An analytical model is developed, which reproduces quite well the MC results, enabling a straightforward determination of the optimal set of transition probabilities. Application of both the MC and analytical model to conditions well away from equilibrium, giving rise to kinetic phase diagrams, shows that the effect of kinetics on segregation is even stronger than that predicted by previous models.

Experimental Determination of Dynamical Lee-Yang Zeros

NASA Astrophysics Data System (ADS)

Brandner, Kay; Maisi, Ville F.; Pekola, Jukka P.; Garrahan, Juan P.; Flindt, Christian

2017-05-01

Statistical physics provides the concepts and methods to explain the phase behavior of interacting many-body systems. Investigations of Lee-Yang zeros—complex singularities of the free energy in systems of finite size—have led to a unified understanding of equilibrium phase transitions. The ideas of Lee and Yang, however, are not restricted to equilibrium phenomena. Recently, Lee-Yang zeros have been used to characterize nonequilibrium processes such as dynamical phase transitions in quantum systems after a quench or dynamic order-disorder transitions in glasses. Here, we experimentally realize a scheme for determining Lee-Yang zeros in such nonequilibrium settings. We extract the dynamical Lee-Yang zeros of a stochastic process involving Andreev tunneling between a normal-state island and two superconducting leads from measurements of the dynamical activity along a trajectory. From the short-time behavior of the Lee-Yang zeros, we predict the large-deviation statistics of the activity which is typically difficult to measure. Our method paves the way for further experiments on the statistical mechanics of many-body systems out of equilibrium.

Optical Properties in Non-equilibrium Phase Transitions

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

Ao, T; Ping, Y; Widmann, K

An open question about the dynamical behavior of materials is how phase transition occurs in highly non-equilibrium systems. One important class of study is the excitation of a solid by an ultrafast, intense laser. The preferential heating of electrons by the laser field gives rise to initial states dominated by hot electrons in a cold lattice. Using a femtosecond laser pump-probe approach, we have followed the temporal evolution of the optical properties of such a system. The results show interesting correlation to non-thermal melting and lattice disordering processes. They also reveal a liquid-plasma transition when the lattice energy density reachesmore » a critical value.« less

Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions

NASA Astrophysics Data System (ADS)

Engelmann, Yannick; Bogaerts, Annemie; Neyts, Erik C.

2014-09-01

Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.

Emergence of Collective Motion in a Model of Interacting Brownian Particles.

PubMed

Dossetti, Victor; Sevilla, Francisco J

2015-07-31

By studying a system of Brownian particles that interact among themselves only through a local velocity-alignment force that does not affect their speed, we show that self-propulsion is not a necessary feature for the flocking transition to take place as long as underdamped particle dynamics can be guaranteed. Moreover, the system transits from stationary phases close to thermal equilibrium, with no net flux of particles, to far-from-equilibrium ones exhibiting collective motion, phase coexistence, long-range order, and giant number fluctuations, features typically associated with ordered phases of models where self-propelled particles with overdamped dynamics are considered.

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.

Fluctuation driven electroweak phase transition

NASA Technical Reports Server (NTRS)

Gleiser, Marcelo; Kolb, Edward W.

1991-01-01

We examine the dynamics of the electroweak phase transition in the early Universe. For Higgs masses in the range 46 less than or = M sub H less than or = 150 GeV and top quark masses less than 200 GeV, regions of symmetric and asymmetric vacuum coexist to below the critical temperature, with thermal equilibrium between the two phases maintained by fluctuations of both phases. We propose that the transition to the asymmetric vacuum is completed by percolation of these subcritical fluctuations. Our results are relevant to scenarios of baryogenesis that invoke a weakly first-order phase transition at the electroweak scale.

Fluctuation-driven electroweak phase transition. [in early universe

NASA Technical Reports Server (NTRS)

Gleiser, Marcelo; Kolb, Edward W.

1992-01-01

We examine the dynamics of the electroweak phase transition in the early Universe. For Higgs masses in the range 46 less than or = M sub H less than or = 150 GeV and top quark masses less than 200 GeV, regions of symmetric and asymmetric vacuum coexist to below the critical temperature, with thermal equilibrium between the two phases maintained by fluctuations of both phases. We propose that the transition to the asymmetric vacuum is completed by percolation of these subcritical fluctuations. Our results are relevant to scenarios of baryogenesis that invoke a weakly first-order phase transition at the electroweak scale.

Critical viewpoints on the methods of realizing the metal freezing points of the ITS-90

NASA Astrophysics Data System (ADS)

Ma, C. K.

1995-08-01

The time-honored method for realizing the freezing point tf of a metal (in practice necessarily a dilute alloy) is that of continuous, slow freezing where the plateau temperature (which is the result of solidifying material's being so pure that its phase-transition temperature is observably constant) is measured. The freezing point being an equilibrium temperature, Ancsin considers this method to be inappropriate in principle: equilibrium between the solid and liquid phases cannot be achieved while the solid is being cooled to dispose of the releasing latent heat and while it is accreting at the expense of the liquid. In place of the continuous freezing method he has employed the pulse-heating method (in which the sample is allowed to approach equilibrium after each heat pulse) in his study of Ag; his measurements suggest that freezing can produce non-negligible errors. Here we examine both methods and conclude that the freezing method, employing an inside solid-liquid interface thermally isolated by an outside interface, can provide realizations of the highest accuracy; in either method, perturbation, by inducing solid-liquid phase transition continuously or intermittently, is essential for detecting equilibrium thermally. The respective merits and disadvantages of these two methods and also of the inner-melt method are discussed. We conclude that in a freezing-point measurement what is being measured is in effect the however minutely varying phase transition, and nonconstitutional equilibrium, temperature ti at the solid-liquid interface. The objective is then to measure the ti that is the best measure of tf, which is, normally, the plateau temperature.

Reentrant equilibrium disordering in nanoparticle–polymer mixtures

DOE PAGES

Meng, Dong; Kumar, Sanat K.; Grest, Gary S.; ...

2017-01-31

A large body of experimental work has established that athermal colloid/polymer mixtures undergo a sequence of transitions from a disordered fluid state to a colloidal crystal to a second disordered phase with increasing polymer concentration. These transitions are driven by polymer-mediated interparticle attraction, which is a function of both the polymer density and size. It has been posited that the disordered state at high polymer density is a consequence of strong interparticle attractions that kinetically inhibit the formation of the colloidal crystal, i.e., the formation of a non-equilibrium gel phase interferes with crystallization. Here we use molecular dynamics simulations andmore » density functional theory on polymers and nanoparticles (NPs) of comparable size and show that the crystal-disordered phase coexistence at high polymer density for sufficiently long chains corresponds to an equilibrium thermodynamic phase transition. While the crystal is, indeed, stabilized at intermediate polymer density by polymer-induced intercolloid attractions, it is destabilized at higher densities because long chains lose significant configurational entropy when they are forced to occupy all of the crystal voids. Finally, our results are in quantitative agreement with existing experimental data and show that, at least in the nanoparticle limit of sufficiently small colloidal particles, the crystal phase only has a modest range of thermodynamic stability.« less

Solitosynthesis: Cosmological evolution of non-topological solitons

NASA Technical Reports Server (NTRS)

Griest, Kim; Kolb, Edward W.

1989-01-01

The thermal creation, fusion, evaporation, and destruction of non-topological solitons (NTS) after a phase transition in the early universe is considered. By defining and following NTS statistical equilibrium and departures from it, and depending on particle physics parameters, one of three possible scenarios occurs. If reaction rates are high enough, a period of equilibrium occurs and relic abundances are determined by the freeze-out temperature. Equilibrium first drives most NTS's into their constituents (free phi particles) and then causes rapid fusion into large NTS's. If freeze-out occurs during the first phase, the NTS's are almost entirely destroyed, while if it occurs during the second phase, solitosynthesis occurs and NTS's may be cosmically relevant. For slow reaction rates the NTS's are born frozen out and have the abundance determined by the phase transition. Analytic approximations for determining the abundances are developed, and tested by numerically integrating a reaction network in an expanding universe. Unfortunately, for most of the parameter space considered, solito-destruction/evaporation occurs.

Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

DOE PAGES

Wang, Chi -Jen; Liu, Da -Jiang; Evans, James W.

2015-04-28

Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique valuemore » but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. As a result, mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.« less

Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

NASA Astrophysics Data System (ADS)

Wang, Chi-Jen; Liu, Da-Jiang; Evans, James W.

2015-04-01

Threshold versions of Schloegl's model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique value but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. Mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.

Physical principles of intracellular organization via active and passive phase transitions

NASA Astrophysics Data System (ADS)

Berry, Joel; Brangwynne, Clifford P.; Haataja, Mikko

2018-04-01

Exciting recent developments suggest that phase transitions represent an important and ubiquitous mechanism underlying intracellular organization. We describe key experimental findings in this area of study, as well as the application of classical theoretical approaches for quantitatively understanding these data. We also discuss the way in which equilibrium thermodynamic driving forces may interface with the fundamentally out-of-equilibrium nature of living cells. In particular, time and/or space-dependent concentration profiles may modulate the phase behavior of biomolecules in living cells. We suggest future directions for both theoretical and experimental work that will shed light on the way in which biological activity modulates the assembly, properties, and function of viscoelastic states of living matter.

Physical principles of intracellular organization via active and passive phase transitions.

PubMed

Berry, Joel; Brangwynne, Clifford P; Haataja, Mikko

2018-04-01

Exciting recent developments suggest that phase transitions represent an important and ubiquitous mechanism underlying intracellular organization. We describe key experimental findings in this area of study, as well as the application of classical theoretical approaches for quantitatively understanding these data. We also discuss the way in which equilibrium thermodynamic driving forces may interface with the fundamentally out-of-equilibrium nature of living cells. In particular, time and/or space-dependent concentration profiles may modulate the phase behavior of biomolecules in living cells. We suggest future directions for both theoretical and experimental work that will shed light on the way in which biological activity modulates the assembly, properties, and function of viscoelastic states of living matter.

Topological order and thermal equilibrium in polariton condensates

NASA Astrophysics Data System (ADS)

Caputo, Davide; Ballarini, Dario; Dagvadorj, Galbadrakh; Sánchez Muñoz, Carlos; de Giorgi, Milena; Dominici, Lorenzo; West, Kenneth; Pfeiffer, Loren N.; Gigli, Giuseppe; Laussy, Fabrice P.; Szymańska, Marzena H.; Sanvitto, Daniele

2018-02-01

The Berezinskii-Kosterlitz-Thouless phase transition from a disordered to a quasi-ordered state, mediated by the proliferation of topological defects in two dimensions, governs seemingly remote physical systems ranging from liquid helium, ultracold atoms and superconducting thin films to ensembles of spins. Here we observe such a transition in a short-lived gas of exciton-polaritons, bosonic light-matter particles in semiconductor microcavities. The observed quasi-ordered phase, characteristic for an equilibrium two-dimensional bosonic gas, with a decay of coherence in both spatial and temporal domains with the same algebraic exponent, is reproduced with numerical solutions of stochastic dynamics, proving that the mechanism of pairing of the topological defects (vortices) is responsible for the transition to the algebraic order. This is made possible thanks to long polariton lifetimes in high-quality samples and in a reservoir-free region. Our results show that the joint measurement of coherence both in space and time is required to characterize driven-dissipative phase transitions and enable the investigation of topological ordering in open systems.

Non-equilibrium simulation of CH4 production through the depressurization method from gas hydrate reservoirs

NASA Astrophysics Data System (ADS)

Qorbani, Khadijeh; Kvamme, Bjørn

2016-04-01

Natural gas hydrates (NGHs) in nature are formed from various hydrate formers (i.e. aqueous, gas, and adsorbed phases). As a result, due to Gibbs phase rule and the combined first and second laws of thermodynamics CH4-hydrate cannot reach thermodynamic equilibrium in real reservoir conditions. CH4 is the dominant component in NGH reservoirs. It is formed as a result of biogenic degradation of biological material in the upper few hundred meters of subsurface. It has been estimated that the amount of fuel-gas reserve in NGHs exceed the total amount of fossil fuel explored until today. Thus, these reservoirs have the potential to satisfy the energy requirements of the future. However, released CH4 from dissociated NGHs could find its way to the atmosphere and it is a far more aggressive greenhouse gas than CO2, even though its life-time is shorter. Lack of reliable field data makes it difficult to predict the production potential, as well as safety of CH4 production from NGHs. Computer simulations can be used as a tool to investigate CH4 production through different scenarios. Most hydrate simulators within academia and industry treat hydrate phase transitions as an equilibrium process and those which employ the kinetic approach utilize simple laboratory data in their models. Furthermore, it is typical to utilize a limited thermodynamic description where only temperature and pressure projections are considered. Another widely used simplification is to assume only a single route for the hydrate phase transitions. The non-equilibrium nature of hydrate indicates a need for proper kinetic models to describe hydrate dissociation and reformation in the reservoir with respect to thermodynamics variables, CH4 mole-fraction, pressure and temperature. The RetrasoCodeBright (RCB) hydrate simulator has previously been extended to model CH4-hydrate dissociation towards CH4 gas and water. CH4-hydrate is added to the RCB data-base as a pseudo mineral. Phase transitions are treated as non-equilibrium processes under local constraint of mass and heat fluxes. In this work, we have extended RCB by adding another route for dissociation or reformation of CH4-hydrate towards CH4 into the aqueous phase and water. CH4-hydrate formation and dissociation is resolved by looking at supersaturation and undersaturation with respect to thermodynamics variables. Hydrate instability due to undersaturation of CH4 in the contacting water phase is also considered. A complete non-equilibrium thermodynamic package, developed in-house, was combined with RCB to account for competing phase transitions by considering the minimization of Gibb's free energy. The energy differences were calculated from variations in chemical potentials of hydrate and hydrate formers. Mass transport, heat transport and non-equilibrium thermodynamic effects were implemented through classical nucleation theory to model the kinetic rate of hydrate phase transitions. To illustrate our implementations we ran simulations covering time-spans in the order of hundred years. CH4 production was modelled using the depressurization method, where we employed the Messoyakha field data. We discuss our implementations, as well as results obtained from simulations utilizing our modifications.

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.

Counting defects in an instantaneous quench.

PubMed

Ibaceta, D; Calzetta, E

1999-09-01

We consider the formation of defects in a nonequilibrium second-order phase transition induced by an instantaneous quench to zero temperature in a type II superconductor. We perform a full nonlinear simulation where we follow the evolution in time of the local order parameter field. We determine how far into the phase transition theoretical estimates of the defect density based on the Gaussian approximation yield a reliable prediction for the actual density. We also characterize quantitatively some aspects of the out of equilibrium phase transition.

Prethermalization and persistent order in the absence of a thermal phase transition

NASA Astrophysics Data System (ADS)

Halimeh, Jad C.; Zauner-Stauber, Valentin; McCulloch, Ian P.; de Vega, Inés; Schollwöck, Ulrich; Kastner, Michael

2017-01-01

We numerically study the dynamics after a parameter quench in the one-dimensional transverse-field Ising model with long-range interactions (∝1 /rα with distance r ), for finite chains and also directly in the thermodynamic limit. In nonequilibrium, i.e., before the system settles into a thermal state, we find a long-lived regime that is characterized by a prethermal value of the magnetization, which in general differs from its thermal value. We find that the ferromagnetic phase is stabilized dynamically: as a function of the quench parameter, the prethermal magnetization shows a transition between a symmetry-broken and a symmetric phase, even for those values of α for which no finite-temperature transition occurs in equilibrium. The dynamical critical point is shifted with respect to the equilibrium one, and the shift is found to depend on α as well as on the quench parameters.

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.

Improved modeling of two-dimensional transitions in dense phases on crystalline surfaces. Krypton–graphite system

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

Ustinov, E. A., E-mail: eustinov@mail.wplus.net

This paper presents a refined technique to describe two-dimensional phase transitions in dense fluids adsorbed on a crystalline surface. Prediction of parameters of 2D liquid–solid equilibrium is known to be an extremely challenging problem, which is mainly due to a small difference in thermodynamic functions of coexisting phases and lack of accuracy of numerical experiments in case of their high density. This is a serious limitation of various attempts to circumvent this problem. To improve this situation, a new methodology based on the kinetic Monte Carlo method was applied. The methodology involves analysis of equilibrium gas–liquid and gas–solid systems undergoingmore » an external potential, which allows gradual shifting parameters of the phase coexistence. The interrelation of the chemical potential and tangential pressure for each system is then treated with the Gibbs–Duhem equation to obtain the point of intersection corresponding to the liquid/solid–solid equilibrium coexistence. The methodology is demonstrated on the krypton–graphite system below and above the 2D critical temperature. Using experimental data on the liquid–solid and the commensurate–incommensurate transitions in the krypton monolayer derived from adsorption isotherms, the Kr–graphite Lennard–Jones parameters have been corrected resulting in a higher periodic potential modulation.« less

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Self-Organization of Blood Pressure Regulation: Experimental Evidence

PubMed Central

Fortrat, Jacques-Olivier; Levrard, Thibaud; Courcinous, Sandrine; Victor, Jacques

2016-01-01

Blood pressure regulation is a prime example of homeostatic regulation. However, some characteristics of the cardiovascular system better match a non-linear self-organized system than a homeostatic one. To determine whether blood pressure regulation is self-organized, we repeated the seminal demonstration of self-organized control of movement, but applied it to the cardiovascular system. We looked for two distinctive features peculiar to self-organization: non-equilibrium phase transitions and hysteresis in their occurrence when the system is challenged. We challenged the cardiovascular system by means of slow, 20-min Tilt-Up and Tilt-Down tilt table tests in random order. We continuously determined the phase between oscillations at the breathing frequency of Total Peripheral Resistances and Heart Rate Variability by means of cross-spectral analysis. We looked for a significant phase drift during these procedures, which signed a non-equilibrium phase transition. We determined at which head-up tilt angle it occurred. We checked that this angle was significantly different between Tilt-Up and Tilt-Down to demonstrate hysteresis. We observed a significant non-equilibrium phase transition in nine healthy volunteers out of 11 with significant hysteresis (48.1 ± 7.5° and 21.8 ± 3.9° during Tilt-Up and Tilt-Down, respectively, p < 0.05). Our study shows experimental evidence of self-organized short-term blood pressure regulation. It provides new insights into blood pressure regulation and its related disorders. PMID:27065880

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.

Shear-induced criticality near a liquid-solid transition of colloidal suspensions

NASA Astrophysics Data System (ADS)

Miyama, Masamichi J.; Sasa, Shin-Ichi

2011-02-01

We investigate colloidal suspensions under shear flow through numerical experiments. By measuring the time-correlation function of a bond-orientational order parameter, we find a divergent time scale near a transition point from a disordered fluid phase to an ordered fluid phase, where the order is characterized by a nonzero value of the bond-orientational order parameter. We also present a phase diagram in the (ρ,γ˙ex) plane, where ρ is the density of the colloidal particles and γ˙ex is the shear rate of the solvent. The transition line in the phase diagram terminates at the equilibrium transition point, while a critical region near the transition line vanishes continuously as γ˙ex→0.

Ordering phase transition in the one-dimensional Axelrod model

NASA Astrophysics Data System (ADS)

Vilone, D.; Vespignani, A.; Castellano, C.

2002-12-01

We study the one-dimensional behavior of a cellular automaton aimed at the description of the formation and evolution of cultural domains. The model exhibits a non-equilibrium transition between a phase with all the system sharing the same culture and a disordered phase of coexisting regions with different cultural features. Depending on the initial distribution of the disorder the transition occurs at different values of the model parameters. This phenomenology is qualitatively captured by a mean-field approach, which maps the dynamics into a multi-species reaction-diffusion problem.

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.

Experimental evidence for an absorbing phase transition underlying yielding of a soft glass

NASA Astrophysics Data System (ADS)

Nagamanasa, K. Hima; Gokhale, Shreyas; Sood, A. K.; Ganapathy, Rajesh

2014-03-01

A characteristic feature of solids ranging from foams to atomic crystals is the existence of a yield point, which marks the threshold stress beyond which a material undergoes plastic deformation. In hard materials, it is well-known that local yield events occur collectively in the form of intermittent avalanches. The avalanche size distributions exhibit power-law scaling indicating the presence of self-organized criticality. These observations led to predictions of a non-equilibrium phase transition at the yield point. By contrast, for soft solids like gels and dense suspensions, no such predictions exist. In the present work, by combining particle scale imaging with bulk rheology, we provide a direct evidence for a non-equilibrium phase transition governing yielding of an archetypal soft solid - a colloidal glass. The order parameter and the relaxation time exponents revealed that yielding is an absorbing phase transition that belongs to the conserved directed percolation universality class. We also identified a growing length scale associated with clusters of particles with high Debye-Waller factor. Our findings highlight the importance of correlations between local yield events and may well stimulate the development of a unified description of yielding of soft solids.

Thermodynamic properties of methane hydrate in quartz powder.

PubMed

Voronov, Vitaly P; Gorodetskii, Evgeny E; Safonov, Sergey S

2007-10-04

Using the experimental method of precision adiabatic calorimetry, the thermodynamic (equilibrium) properties of methane hydrate in quartz sand with a grain size of 90-100 microm have been studied in the temperature range of 260-290 K and at pressures up to 10 MPa. The equilibrium curves for the water-methane hydrate-gas and ice-methane hydrate-gas transitions, hydration number, latent heat of hydrate decomposition along the equilibrium three-phase curves, and the specific heat capacity of the hydrate have been obtained. It has been experimentally shown that the equilibrium three-phase curves of the methane hydrate in porous media are shifted to the lower temperature and high pressure with respect to the equilibrium curves of the bulk hydrate. In these experiments, we have found that the specific heat capacity of the hydrate, within the accuracy of our measurements, coincides with the heat capacity of ice. The latent heat of the hydrate dissociation for the ice-hydrate-gas transition is equal to 143 +/- 10 J/g, whereas, for the transition from hydrate to water and gas, the latent heat is 415 +/- 15 J/g. The hydration number has been evaluated in the different hydrate conditions and has been found to be equal to n = 6.16 +/- 0.06. In addition, the influence of the water saturation of the porous media and its distribution over the porous space on the measured parameters has been experimentally studied.

Realization of atomistic transitions with colloidal nanoparticles using an ultrafast laser

NASA Astrophysics Data System (ADS)

Akguc, Gursoy; Ilday, Serim; Ilday, Omer; Gulseren, Oguz; Makey, Ghaith; Yavuz, Koray

We report on realization of rapid atomistic transitions with colloidal nanoparticles in a setting that constitutes a dissipative far-from-equilibrium system subject to stochastic forces. Large colloidal crystals (comprising hundreds of particles) can be formed and transitions between solid-liquid-gas phases can be observed effortlessly and within seconds. Furthermore, this system allows us to form and dynamically arrest metastable phases such as glassy structures and to controllably transform a crystal pattern from square to hexagonal lattices and vice versa as well as to observe formation and propagation of crystal defects (i.e. line defects, point defects, planar defects). The mechanism largely relies on an interplay between convective forces induced by femtosecond pulses and strong Brownian motion; the former drags the colloids to form and reinforce the crystal and the latter is analogous to lattice vibrations, which makes it possible to observe phase transitions, defect formation and propagation and lattice transformation. This unique system can help us get insight into the mechanisms underlying various solid state phenomena that were previously studied under slowly evolving (within hours/days), near-equilibrium colloidal systems.

The Invisible Cliff: Abrupt Imposition of Malthusian Equilibrium in a Natural-Fertility, Agrarian Society

PubMed Central

Puleston, Cedric; Tuljapurkar, Shripad; Winterhalder, Bruce

2014-01-01

Analysis of a natural fertility agrarian society with a multi-variate model of population ecology isolates three distinct phases of population growth following settlement of a new habitat: (1) a sometimes lengthy copial phase of surplus food production and constant vital rates; (2) a brief transition phase in which food shortages rapidly cause increased mortality and lessened fertility; and (3) a Malthusian phase of indefinite length in which vital rates and quality of life are depressed, sometimes strikingly so. Copial phase duration declines with increases in the size of the founding group, maximum life expectancy and fertility; it increases with habitat area and yield per hectare; and, it is unaffected by the sensitivity of vital rates to hunger. Transition phase duration is unaffected by size of founding population and area of settlement; it declines with yield, life expectancy, fertility and the sensitivity of vital rates to hunger. We characterize the transition phase as the Malthusian transition interval (MTI), in order to highlight how little time populations generally have to adjust. Under food-limited density dependence, the copial phase passes quickly to an equilibrium of grim Malthusian constraints, in the manner of a runner dashing over an invisible cliff. The three-phase pattern diverges from widely held intuitions based on standard Lotka-Verhulst approaches to population regulation, with implications for the analysis of socio-cultural evolution, agricultural intensification, bioarchaeological interpretation of food stress in prehistoric societies, and state-level collapse. PMID:24498131

Extracellular ice phase transitions in insects.

PubMed

Hawes, T C

2014-01-01

At temperatures below their temperature of crystallization (Tc), the extracellular body fluids of insects undergo a phase transition from liquid to solid. Insects that survive the transition to equilibrium (complete freezing of the body fluids) are designated as freeze tolerant. Although this phenomenon has been reported and described in many Insecta, current nomenclature and theory does not clearly delineate between the process of transition (freezing) and the final solid phase itself (the frozen state). Thus freeze tolerant insects are currently, by convention, described in terms of the temperature at which the crystallization of their body fluids is initiated, Tc. In fact, the correct descriptor for insects that tolerate freezing is the temperature of equilibrium freezing, Tef. The process of freezing is itself a separate physical event with unique physiological stresses that are associated with ice growth. Correspondingly there are a number of insects whose physiological cryo-limits are very specifically delineated by this transitional envelope. The distinction also has considerable significance for our understanding of insect cryobiology: firstly, because the ability to manage endogenous ice growth is a fundamental segregator of cryotype; and secondly, because our understanding of internal ice management is still largely nascent.

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

NASA Astrophysics Data System (ADS)

Dahms, Rainer N.

2016-04-01

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized which determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.

From polariton condensates to highly photonic quantum degenerate states of bosonic matter

PubMed Central

Aßmann, Marc; Tempel, Jean-Sebastian; Veit, Franziska; Bayer, Manfred; Rahimi-Iman, Arash; Löffler, Andreas; Höfling, Sven; Reitzenstein, Stephan; Worschech, Lukas; Forchel, Alfred

2011-01-01

Bose–Einstein condensation (BEC) is a thermodynamic phase transition of an interacting Bose gas. Its key signatures are remarkable quantum effects like superfluidity and a phonon-like Bogoliubov excitation spectrum, which have been verified for atomic BECs. In the solid state, BEC of exciton–polaritons has been reported. Polaritons are strongly coupled light-matter quasiparticles in semiconductor microcavities and composite bosons. However, they are subject to dephasing and decay and need external pumping to reach a steady state. Accordingly the polariton BEC is a nonequilibrium process of a degenerate polariton gas in self-equilibrium, but out of equilibrium with the baths it is coupled to and therefore deviates from the thermodynamic phase transition seen in atomic BECs. Here we show that key signatures of BEC can even be observed without fulfilling the self-equilibrium condition in a highly photonic quantum degenerate nonequilibrium system. PMID:21245353

Surface Premelting Coupled with Bulk Phase Transitions in Colloidal Crystals

NASA Astrophysics Data System (ADS)

Li, Bo; Wang, Feng; Zhou, Di; Cao, Xin; Peng, Yi; Ni, Ran; Liao, Maijia; Han, Yilong

2015-03-01

Colloids have been used as outstanding model systems for the studies of various phase transitions in bulk, but not at interface yet. Here we obtained equilibrium crystal-vapor interfaces using tunable attractive colloidal spheres and studied the surface premelting at the single-particle level by video microscopy. We found that monolayer crystals exhibit a bulk isostructural solid-solid transition which triggers the surface premelting. The premelting is incomplete due to the interruption of a mechanical-instability-induced bulk melting. By contrast, two- or multilayer crystals do not have the solid-solid transition and the mechanical instability, hence they exhibit complete premelting with divergent surface-liquid thickness. These novel interplays between bulk and surface phase transitions cast new lights for both types of transitions.

Liquid-gas phase transition in asymmetric nuclear matter at finite temperature

NASA Astrophysics Data System (ADS)

Maruyama, Toshiki; Tatsumi, Toshitaka; Chiba, Satoshi

2010-03-01

Liquid-gas phase transition is discussed in warm asymmetric nuclear matter. Some peculiar features are figured out from the viewpoint of the basic thermodynamics about the phase equilibrium. We treat the mixed phase of the binary system based on the Gibbs conditions. When the Coulomb interaction is included, the mixed phase is no more uniform and the sequence of the pasta structures appears. Comparing the results with those given by the simple bulk calculation without the Coulomb interaction, we extract specific features of the pasta structures at finite temperature.

Microscopic modeling of direct pre-equilibrium emission from neutron induced reactions on even and odd actinides

NASA Astrophysics Data System (ADS)

Dupuis, M.; Hilaire, S.; Péru, S.; Bauge, E.; Kerveno, M.; Dessagne, P.; Henning, G.

2017-09-01

Direct inelastic scattering to discrete excitations and pre-equilibrium emission are described within a microscopic model. Nuclear structure information are obtained in the (Quasi) Random Phase Approximation ((Q)RPA) framework implemented with the Gogny force. The relevant optical and transition potentials are build considering the JLM folding model. Various successful applications are shown for (n,n), (n,n'), (n,xn) and (n,xnγ) reactions for spherical and axially deformed even-even or odd targets. The rearrangement corrections to transition potentials and the contribution of unnatural parity excitations to pre-equilibrium emission are discussed. Our model predictions for (n,n'γ) reactions, for intra- and inter-band transitions in 238U, and for the 239Pu(n,2n) cross section are analyzed.

Solid-liquid like phase transition in a confined granular suspension

NASA Astrophysics Data System (ADS)

Sakai, Nariaki; Lechenault, Frederic; Adda Bedia, Mokhtar

We present an experimental study of a liquid-solid like phase transition in a two-dimensional granular media. Particles are placed in a vertical Hele-Show cell filled with a denser solution of cesium-chloride. Thus, when the cell is rotated around its axis, hydrostatic pressure exerts a centripetal force on the particles which confines them towards the center. This force is in competition with gravity, thus by modifying the rotation rate, it is possible to transform continuously and reversibly the sample from a disordered loose state to an ordered packed state. The system presents many similarities with thermal systems at equilibrium like density and interface fluctuations, and the transition between the two phases goes through a coexistence state, where there is nucleation and growth of locally ordered domains which are captured by the correlation function of the hexatic order parameter. We discuss the possibility to extend the grand-canonical formalism to out-of equilibrium systems, in order to uncover a state equation between the density and the pressure in the medium.

Isotropic–Nematic Phase Transitions in Gravitational Systems. II. Higher Order Multipoles

NASA Astrophysics Data System (ADS)

Takács, Ádám; Kocsis, Bence

2018-04-01

The gravitational interaction among bodies orbiting in a spherical potential leads to the rapid relaxation of the orbital planes’ distribution, a process called vector resonant relaxation. We examine the statistical equilibrium of this process for a system of bodies with similar semimajor axes and eccentricities. We extend the previous model of Roupas et al. by accounting for the multipole moments beyond the quadrupole, which dominate the interaction for radially overlapping orbits. Nevertheless, we find no qualitative differences between the behavior of the system with respect to the model restricted to the quadrupole interaction. The equilibrium distribution resembles a counterrotating disk at low temperature and a spherical structure at high temperature. The system exhibits a first-order phase transition between the disk and the spherical phase in the canonical ensemble if the total angular momentum is below a critical value. We find that the phase transition erases the high-order multipoles, i.e., small-scale structure in angular momentum space, most efficiently. The system admits a maximum entropy and a maximum energy, which lead to the existence of negative temperature equilibria.

Compact stars in Eddington-inspired Born-Infeld gravity: Anomalies associated with phase transitions

NASA Astrophysics Data System (ADS)

Sham, Y.-H.; Leung, P. T.; Lin, L.-M.

2013-03-01

We study how generic phase transitions taking place in compact stars constructed in the framework of the Eddington-inspired Born-Infeld (EiBI) gravity can lead to anomalous behavior of these stars. For the case with first-order phase transitions, compact stars in EiBI gravity with a positive coupling parameter κ exhibit a finite region with constant pressure, which is absent in general relativity. However, for the case with a negative κ, an equilibrium stellar configuration cannot be constructed. Hence EiBI gravity seems to impose stricter constraints on the microphysics of stellar matter. Besides, in the presence of spatial discontinuities in the sound speed cs due to phase transitions, the Ricci scalar is spatially discontinuous and contains δ-function singularities proportional to the jump in cs2 acquired in the associated phase transition.

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.

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

PubMed

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

2017-01-06

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

Instability of Insulators near Quantum Phase Transitions

NASA Astrophysics Data System (ADS)

Doron, A.; Tamir, I.; Levinson, T.; Ovadia, M.; Sacépé, B.; Shahar, D.

2017-12-01

Thin films of amorphous indium oxide undergo a magnetic field driven superconducting to insulator quantum phase transition. In the insulating phase, the current-voltage characteristics show large current discontinuities due to overheating of electrons. We show that the onset voltage for the discontinuities vanishes as we approach the quantum critical point. As a result, the insulating phase becomes unstable with respect to any applied voltage making it, at least experimentally, immeasurable. We emphasize that unlike previous reports of the absence of linear response near quantum phase transitions, in our system, the departure from equilibrium is discontinuous. Because the conditions for these discontinuities are satisfied in most insulators at low temperatures, and due to the decay of all characteristic energy scales near quantum phase transitions, we believe that this instability is general and should occur in various systems while approaching their quantum critical point. Accounting for this instability is crucial for determining the critical behavior of systems near the transition.

Nonequilibrium Phase Precursors during a Photoexcited Insulator-to-Metal Transition in V2O3

NASA Astrophysics Data System (ADS)

Singer, Andrej; Ramirez, Juan Gabriel; Valmianski, Ilya; Cela, Devin; Hua, Nelson; Kukreja, Roopali; Wingert, James; Kovalchuk, Olesya; Glownia, James M.; Sikorski, Marcin; Chollet, Matthieu; Holt, Martin; Schuller, Ivan K.; Shpyrko, Oleg G.

2018-05-01

Here, we photoinduce and directly observe with x-ray scattering an ultrafast enhancement of the structural long-range order in the archetypal Mott system V2O3 . Despite the ultrafast increase in crystal symmetry, the change of unit cell volume occurs an order of magnitude slower and coincides with the insulator-to-metal transition. The decoupling between the two structural responses in the time domain highlights the existence of a transient photoinduced precursor phase, which is distinct from the two structural phases present in equilibrium. X-ray nanoscopy reveals that acoustic phonons trapped in nanoscale twin domains govern the dynamics of the ultrafast transition into the precursor phase, while nucleation and growth of metallic domains dictate the duration of the slower transition into the metallic phase. The enhancement of the long-range order before completion of the electronic transition demonstrates the critical role the nonequilibrium structural phases play during electronic phase transitions in correlated electrons systems.

On structural transitions, thermodynamic equilibrium, and the phase diagram of DNA and RNA duplexes under torque and tension.

PubMed

Wereszczynski, Jeff; Andricioaei, Ioan

2006-10-31

A precise understanding of the flexibility of double stranded nucleic acids and the nature of their deformed conformations induced by external forces is important for a wide range of biological processes including transcriptional regulation, supercoil and catenane removal, and site-specific recombination. We present, at atomic resolution, a simulation of the dynamics involved in the transitions from B-DNA and A-RNA to Pauling (P) forms and to denatured states driven by application of external torque and tension. We then calculate the free energy profile along a B- to P-transition coordinate and from it, compute a reversible pathway, i.e., an isotherm of tension and torque pairs required to maintain P-DNA in equilibrium. The reversible isotherm maps correctly onto a phase diagram derived from single molecule experiments, and yields values of elongation, twist, and twist-stretch coupling in agreement with measured values. We also show that configurational entropy compensates significantly for the large electrostatic energy increase due to closer-packed P backbones. A similar set of simulations applied to RNA are used to predict a novel structure, P-RNA, with its associated free energy, equilibrium tension, torque and structural parameters, and to assign the location, on the phase-diagram, of a putative force-torque-dependent RNA "triple point."

Invariant criteria for bound states, degree of ionization, and plasma phase transition

NASA Technical Reports Server (NTRS)

Girardeau, M. D.

1990-01-01

Basis invariant characterizations of bound states and bound fraction of a partially ionized hydrogen plasma are given in terms of properties of the spectrum of eigenvalues and eigenfunctions of the equilibrium quantum statistical one-proton-one-electron reduced density matrix. It is suggested that these can be used to place theories of a proposed plasma-ionization phase transition on a firm foundation. This general approach may be relevant to cosmological questions such as the quark deconfinement-confinement transition.

Building of Equations of State with Numerous Phase Transitions — Application to Bismuth

NASA Astrophysics Data System (ADS)

Heuzé, Olivier

2006-07-01

We propose an algorithm to build complete equation of state EOS including several solid/solid or solid/liquid phase transitions. Each phase has its own EOS and independent parameters. The phase diagram is deduced from the thermodynamic equilibrium assumption. Until now, such an approach was used in simple cases and limited to 2 or 3 phases. We have applied it in the general case to bismuth for which up to 13 phases have been identified. This study shows the great influence of binary mixtures and triple points properties in released isentropes after shock waves.

Spontaneous collective synchronization in the Kuramoto model with additional non-local interactions

NASA Astrophysics Data System (ADS)

Gupta, Shamik

2017-10-01

In the context of the celebrated Kuramoto model of globally-coupled phase oscillators of distributed natural frequencies, which serves as a paradigm to investigate spontaneous collective synchronization in many-body interacting systems, we report on a very rich phase diagram in presence of thermal noise and an additional non-local interaction on a one-dimensional periodic lattice. Remarkably, the phase diagram involves both equilibrium and non-equilibrium phase transitions. In two contrasting limits of the dynamics, we obtain exact analytical results for the phase transitions. These two limits correspond to (i) the absence of thermal noise, when the dynamics reduces to that of a non-linear dynamical system, and (ii) the oscillators having the same natural frequency, when the dynamics becomes that of a statistical system in contact with a heat bath and relaxing to a statistical equilibrium state. In the former case, our exact analysis is based on the use of the so-called Ott-Antonsen ansatz to derive a reduced set of nonlinear partial differential equations for the macroscopic evolution of the system. Our results for the case of statistical equilibrium are on the other hand obtained by extending the well-known transfer matrix approach for nearest-neighbor Ising model to consider non-local interactions. The work offers a case study of exact analysis in many-body interacting systems. The results obtained underline the crucial role of additional non-local interactions in either destroying or enhancing the possibility of observing synchrony in mean-field systems exhibiting spontaneous synchronization.

Observation of dynamical vortices after quenches in a system with topology

NASA Astrophysics Data System (ADS)

Fläschner, N.; Vogel, D.; Tarnowski, M.; Rem, B. S.; Lühmann, D.-S.; Heyl, M.; Budich, J. C.; Mathey, L.; Sengstock, K.; Weitenberg, C.

2018-03-01

Topological phases constitute an exotic form of matter characterized by non-local properties rather than local order parameters1. The paradigmatic Haldane model on a hexagonal lattice features such topological phases distinguished by an integer topological invariant known as the first Chern number2. Recently, the identification of non-equilibrium signatures of topology in the dynamics of such systems has attracted particular attention3-6. Here, we experimentally study the dynamical evolution of the wavefunction using time- and momentum-resolved full state tomography for spin-polarized fermionic atoms in driven optical lattices7. We observe the appearance, movement and annihilation of dynamical vortices in momentum space after sudden quenches close to the topological phase transition. These dynamical vortices can be interpreted as dynamical Fisher zeros of the Loschmidt amplitude8, which signal a so-called dynamical phase transition9,10. Our results pave the way to a deeper understanding of the connection between topological phases and non-equilibrium dynamics.

Van der Waals model for phase transitions in thermoresponsive surface films.

PubMed

McCoy, John D; Curro, John G

2009-05-21

Phase transitions in polymeric surface films are studied with a simple model based on the van der Waals equation of state. Each chain is modeled by a single bead attached to the surface by an entropic-Hooke's law spring. The surface coverage is controlled by adjusting the chemical potential, and the equilibrium density profile is calculated with density functional theory. The interesting feature of this model is the multivalued nature of the density profile seen at low temperature. This van der Waals loop behavior is resolved with a Maxwell construction between a high-density phase near the wall and a low-density phase in a "vertical" phase transition. Signatures of the phase transition in experimentally measurable quantities are then found. Numerical calculations are presented for isotherms of surface pressure, for the Poisson ratio, and for the swelling ratio.

Communication: Microphase equilibrium and assembly dynamics.

PubMed

Zhuang, Yuan; Charbonneau, Patrick

2017-09-07

Despite many attempts, ordered equilibrium microphases have yet to be obtained in experimental colloidal suspensions. The recent computation of the equilibrium phase diagram of a microscopic, particle-based microphase former [Zhuang et al., Phys. Rev. Lett. 116, 098301 (2016)] has nonetheless found such mesoscale assemblies to be thermodynamically stable. Here, we consider their equilibrium and assembly dynamics. At intermediate densities above the order-disorder transition, we identify four different dynamical regimes and the structural changes that underlie the dynamical crossovers from one disordered regime to the next. Below the order-disorder transition, we also find that periodic lamellae are the most dynamically accessible of the periodic microphases. Our analysis thus offers a comprehensive view of the dynamics of disordered microphases and a route to the assembly of periodic microphases in a putative well-controlled, experimental system.

(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

Non-equilibrium effects in high temperature chemical reactions

NASA Technical Reports Server (NTRS)

Johnson, Richard E.

1987-01-01

Reaction rate data were collected for chemical reactions occurring at high temperatures during reentry of space vehicles. The principle of detailed balancing is used in modeling kinetics of chemical reactions at high temperatures. Although this principle does not hold for certain transient or incubation times in the initial phase of the reaction, it does seem to be valid for the rates of internal energy transitions that occur within molecules and atoms. That is, for every rate of transition within the internal energy states of atoms or molecules, there is an inverse rate that is related through an equilibrium expression involving the energy difference of the transition.

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

NASA Astrophysics Data System (ADS)

Peres, Lucas R.; Fontanari, José F.

2015-09-01

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

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

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

Khodadi, M., E-mail: M.Khodadi@sbu.ac.ir; Sepangi, H.R., E-mail: hr-sepangi@sbu.ac.ir

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

A New Ontological View of the Quantum Measurement Problem

DTIC Science & Technology

2005-06-13

broader issues in the foundations of quantum mechanics as well. In this scenario, a quantum measurement is a nonequilibrium phase transition in a...the foundations of quantum mechan - ics as well. In this scenario a quantum measurement is a non-equilibrium phase transition in a “resonant cavity...ontology, and the probabilistic element is removed from the foundations of quantum mechanics , its apparent presence in the quantum measurement being solely

Still states of bistable lattices, compatibility, and phase transition

NASA Astrophysics Data System (ADS)

Cherkaev, Andrej; Kouznetsov, Andrei; Panchenko, Alexander

2010-09-01

We study a two-dimensional triangular lattice made of bistable rods. Each rod has two equilibrium lengths, and thus its energy has two equal minima. A rod undergoes a phase transition when its elongation exceeds a critical value. The lattice is subject to a homogeneous strain and is periodic with a sufficiently large period. The effective strain of a periodic element is defined. After phase transitions, the lattice rods are in two different states and lattice strain is inhomogeneous, the Cauchy-Born rule is not applicable. We show that the lattice has a number of deformed still states that carry no stresses. These states densely cover a neutral region in the space of entries of effective strains. In this region, the minimal energy of the periodic lattice is asymptotically close to zero. When the period goes to infinity, the effective energy of such lattices has the “flat bottom” which we explicitly describe. The compatibility of the partially transited lattice is studied. We derive compatibility conditions for lattices and demonstrate a family of compatible lattices (strips) that densely covers the flat bottom region. Under an additional assumption of the small difference of two equilibrium lengths, we demonstrate that the still structures continuously vary with the effective strain and prove a linear dependence of the average strain on the concentration of transited rods.

Tax Evasion and Nonequilibrium Model on Apollonian Networks

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2012-11-01

The Zaklan model had been proposed and studied recently using the equilibrium Ising model on square lattices (SLs) by [G. Zaklan, F. Westerhoff and D. Stauffer, J. Econ. Interact. Coord.4, 1 (2008), arXiv:0801.2980; G. Zaklan, F. W. S. Lima and F. Westerhoff, Physica A387, 5857 (2008)], near the critical temperature of the Ising model presenting a well-defined phase transition; but on normal and modified Apollonian networks (ANs), [J. S. Andrade, Jr., H. J. Herrmann, R. F. S. Andrade, and L. R. da Silva, Phys. Rev. Lett.94, 018702 (2005); R. F. S. Andrade, J. S. Andrade Jr. and H. J. Herrmann, Phys. Rev. E79, 036105 (2009)] studied the equilibrium Ising model. They showed the equilibrium Ising model not to present on ANs a phase transition of the type for the 2D Ising model. Here, using agent-based Monte Carlo simulations, we study the Zaklan model with the well-known majority-vote model (MVM) with noise and apply it to tax evasion on ANs, to show that differently from the Ising model the MVM on ANs presents a well-defined phase transition. To control the tax evasion in the economics model proposed by Zaklan et al., MVM is applied in the neighborhood of the critical noise qc to the Zaklan model. Here we show that the Zaklan model is robust because this can also be studied, besides using equilibrium dynamics of Ising model, through the nonequilibrium MVM and on various topologies giving the same behavior regardless of dynamic or topology used here.

Humidity-Induced Phase Transitions in Ion-Containing Block Copolymer Membranes

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

Park, Moon Jeong; Nedoma, Alisyn J.; Geissler, Phillip L.

2008-08-21

The phase behavior of ion-containing block copolymer membranes in equilibrium with humidified air is studied as a function of the relative humidity (RH) of the surrounding air, ion content of the copolymer, and temperature. Increasing RH at constant temperature results in both disorder-to-order and order-to-order transitions. In-situ small-angle neutron scattering experiments on the open block copolymer system, when combined with water uptake measurement, indicate that the disorder-to-order transition is driven by an increase in the partial molar entropy of the water molecules in the ordered phase relative to that in the disordered phase. This is in contrast to most systemsmore » wherein increasing entropy results in stabilization of the disordered phase.« less

Rényi entropy of the totally asymmetric exclusion process

NASA Astrophysics Data System (ADS)

Wood, Anthony J.; Blythe, Richard A.; Evans, Martin R.

2017-11-01

The Rényi entropy is a generalisation of the Shannon entropy that is sensitive to the fine details of a probability distribution. We present results for the Rényi entropy of the totally asymmetric exclusion process (TASEP). We calculate explicitly an entropy whereby the squares of configuration probabilities are summed, using the matrix product formalism to map the problem to one involving a six direction lattice walk in the upper quarter plane. We derive the generating function across the whole phase diagram, using an obstinate kernel method. This gives the leading behaviour of the Rényi entropy and corrections in all phases of the TASEP. The leading behaviour is given by the result for a Bernoulli measure and we conjecture that this holds for all Rényi entropies. Within the maximal current phase the correction to the leading behaviour is logarithmic in the system size. Finally, we remark upon a special property of equilibrium systems whereby discontinuities in the Rényi entropy arise away from phase transitions, which we refer to as secondary transitions. We find no such secondary transition for this nonequilibrium system, supporting the notion that these are specific to equilibrium cases.

Analyzing the equilibrium states of a quasi-neutral spatially inhomogeneous system of charges above a liquid dielectric film based on the first principles of quantum statistics

NASA Astrophysics Data System (ADS)

Lytvynenko, D. M.; Slyusarenko, Yu V.

2017-08-01

A theory of quasi-neutral equilibrium states of charges above a liquid dielectric surface is developed. This theory is based on the first principles of quantum statistics for systems comprising many identical particles. The proposed approach involves applying the variational principle, modified for the considered systems, and the Thomas-Fermi model. In the terms of the developed theory self-consistency equations are obtained. These equations provide the relation between the main parameters describing the system: the potential of the static electric field, the distribution function of charges and the surface profile of the liquid dielectric. The equations are used to study the phase transition in the system to a spatially periodic state. The proposed method can be applied in analyzing the properties of the phase transition in the system in relation to the spatially periodic states of wave type. Using the analytical and numerical methods, we perform a detailed study of the dependence of the critical parameters of such a phase transition on the thickness of the liquid dielectric film. Some stability criteria for the new asymmetric phase of the studied system are discussed.

Equilibration dynamics of a many-body quantum system across the superfluid to Mott insulator phase transition

NASA Astrophysics Data System (ADS)

Mullers, Andreas; Baals, Christian; Santra, Bodhaditya; Labouvie, Ralf; Mertz, Thomas; Dhar, Arya; Vasic, Ivana; Cichy, Agnieszka; Hofstetter, Walter; Ott, Herwig

2017-04-01

We report on the center-of-mass motion of ultracold 87Rb atoms on displacing an underlying potential. The atoms are adiabatically loaded into an optical lattice superimposed onto an optical dipole trap. The CO2 laser beam forming the dipole trap is then shifted by 1 μm which forces the system out of equilibrium. The subsequent motion of the atoms center-of mass is imaged with a scanning electron microscope for various depths of the optical lattice spanning the superfluid to Mott-insulator phase transition. The observed dynamics range from fast oscillations in the superfluid regime to a steady exponential movement towards the new equilibrium position for higher lattice depths. By piecewise analysis of the system, we can also identify a thermal phase at the edges which moves with velocities in between those of the superfluid and the insulating phase. We will present the experiment and the results of theoretical modelling currently in progress.

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.

Transitions of tethered chain molecules under tension.

PubMed

Luettmer-Strathmann, Jutta; Binder, Kurt

2014-09-21

An applied tension force changes the equilibrium conformations of a polymer chain tethered to a planar substrate and thus affects the adsorption transition as well as the coil-globule and crystallization transitions. Conversely, solvent quality and surface attraction are reflected in equilibrium force-extension curves that can be measured in experiments. To investigate these effects theoretically, we study tethered chains under tension with Wang-Landau simulations of a bond-fluctuation lattice model. Applying our model to pulling experiments on biological molecules we obtain a good description of experimental data in the intermediate force range, where universal features dominate and finite size effects are small. For tethered chains in poor solvent, we observe the predicted two-phase coexistence at transitions from the globule to stretched conformations and also discover direct transitions from crystalline to stretched conformations. A phase portrait for finite chains constructed by evaluating the density of states for a broad range of solvent conditions and tensions shows how increasing tension leads to a disappearance of the globular phase. For chains in good solvents tethered to hard and attractive surfaces we find the predicted scaling with the chain length in the low-force regime and show that our results are well described by an analytical, independent-bond approximation for the bond-fluctuation model for the highest tensions. Finally, for a hard or slightly attractive surface the stretching of a tethered chain is a conformational change that does not correspond to a phase transition. However, when the surface attraction is sufficient to adsorb a chain it will undergo a desorption transition at a critical value of the applied force. Our results for force-induced desorption show the transition to be discontinuous with partially desorbed conformations in the coexistence region.

Strain-induced topological quantum phase transition in phosphorene oxide

NASA Astrophysics Data System (ADS)

Kang, Seoung-Hun; Park, Jejune; Woo, Sungjong; Kwon, Young-Kyun

Using ab initio density functional theory, we investigate the structural stability and electronic properties of phosphorene oxides (POx) with different oxygen compositions x. A variety of configurations are modeled and optimized geometrically to search for the equilibrium structure for each x value. Our electronic structure calculations on the equilibrium configuration obtained for each x reveal that the band gap tends to increase with the oxygen composition of x < 0.5, and then to decrease with x > 0.5. We further explore the strain effect on the electronic structure of the fully oxidized phosphorene, PO, with x = 1. At a particular strain without spin-orbit coupling (SOC) is observed a band gap closure near the Γ point in the k space. We further find the strain in tandem with SOC induces an interesting band inversion with a reopened very small band gap (5 meV), and thus gives rise to a topological quantum phase transition from a normal insulator to a topological insulator. Such a topological phase transition is confirmed by the wave function analysis and the band topology identified by the Z2 invariant calculation.

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

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

Dahms, Rainer N.

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized whichmore » determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. As a result, the significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

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

Dahms, Rainer N., E-mail: Rndahms@sandia.gov

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized whichmore » determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

DOE PAGES

Dahms, Rainer N.

2016-04-26

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized whichmore » determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. As a result, the significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

The latent heat of vaporization of supercritical fluids

NASA Astrophysics Data System (ADS)

Banuti, Daniel; Raju, Muralikrishna; Hickey, Jean-Pierre; Ihme, Matthias

2016-11-01

The enthalpy of vaporization is the energy required to overcome intermolecular attractive forces and to expand the fluid volume against the ambient pressure when transforming a liquid into a gas. It diminishes for rising pressure until it vanishes at the critical point. Counterintuitively, we show that a latent heat is in fact also required to heat a supercritical fluid from a liquid to a gaseous state. Unlike its subcritical counterpart, the supercritical pseudoboiling transition is spread over a finite temperature range. Thus, in addition to overcoming intermolecular attractive forces, added energy simultaneously heats the fluid. Then, considering a transition from a liquid to an ideal gas state, we demonstrate that the required enthalpy is invariant to changes in pressure for 0 < p < 3pcr . This means that the classical pressure-dependent latent heat is merely the equilibrium part of the phase transition. The reduction at higher pressures is compensated by an increase in a nonequilibrium latent heat required to overcome residual intermolecular forces in the real fluid vapor during heating. At supercritical pressures, all of the transition occurs at non-equilibrium; for p -> 0 , all of the transition occurs at equilibrium.

Nature of the first-order liquid-liquid phase transition in supercooled silicon

NASA Astrophysics Data System (ADS)

Zhao, G.; Yu, Y. J.; Tan, X. M.

2015-08-01

The first-order liquid-liquid phase transition in supercooled Si is revisited by long-time first-principle molecular dynamics simulations. As the focus of the present paper, its nature is revealed by analyzing the inherent structures of low-density liquid (LDL) and high-density liquid (HDL). Our results show that it is a transition between a sp3-hybridization LDL and a white-tin-like HDL. This uncovers the origin of the semimetal-metal transition accompanying it and also proves that HDL is the metastable extension of high temperature equilibrium liquid into the supercooled regime. The pressure-temperature diagram of supercooled Si thus can be regarded in some respects as shifted reflection of its crystalline phase diagram.

Ultrafast dynamics during the photoinduced phase transition in VO2

NASA Astrophysics Data System (ADS)

Wegkamp, Daniel; Stähler, Julia

2015-12-01

The phase transition of VO2 from a monoclinic insulator to a rutile metal, which occurs thermally at TC = 340 K, can also be driven by strong photoexcitation. The ultrafast dynamics during this photoinduced phase transition (PIPT) have attracted great scientific attention for decades, as this approach promises to answer the question of whether the insulator-to-metal (IMT) transition is caused by electronic or crystallographic processes through disentanglement of the different contributions in the time domain. We review our recent results achieved by femtosecond time-resolved photoelectron, optical, and coherent phonon spectroscopy and discuss them within the framework of a selection of latest, complementary studies of the ultrafast PIPT in VO2. We show that the population change of electrons and holes caused by photoexcitation launches a highly non-equilibrium plasma phase characterized by enhanced screening due to quasi-free carriers and followed by two branches of non-equilibrium dynamics: (i) an instantaneous (within the time resolution) collapse of the insulating gap that precedes charge carrier relaxation and significant ionic motion and (ii) an instantaneous lattice potential symmetry change that represents the onset of the crystallographic phase transition through ionic motion on longer timescales. We discuss the interconnection between these two non-thermal pathways with particular focus on the meaning of the critical fluence of the PIPT in different types of experiments. Based on this, we conclude that the PIPT threshold identified in optical experiments is most probably determined by the excitation density required to drive the lattice potential change rather than the IMT. These considerations suggest that the IMT can be driven by weaker excitation, predicting a transiently metallic, monoclinic state of VO2 that is not stabilized by the non-thermal structural transition and, thus, decays on ultrafast timescales.

A novel model for smectic liquid crystals: Elastic anisotropy and response to a steady-state flow.

PubMed

Püschel-Schlotthauer, Sergej; Meiwes Turrión, Victor; Stieger, Tillmann; Grotjahn, Robin; Hall, Carol K; Mazza, Marco G; Schoen, Martin

2016-10-28

By means of a combination of equilibrium Monte Carlo and molecular dynamics simulations and nonequilibrium molecular dynamics we investigate the ordered, uniaxial phases (i.e., nematic and smectic A) of a model liquid crystal. We characterize equilibrium behavior through their diffusive behavior and elastic properties. As one approaches the equilibrium isotropic-nematic phase transition, diffusion becomes anisotropic in that self-diffusion D ⊥ in the direction orthogonal to a molecule's long axis is more hindered than self-diffusion D ∥ in the direction parallel to that axis. Close to nematic-smectic A phase transition the opposite is true, D ∥ < D ⊥ . The Frank elastic constants K 1 , K 2 , and K 3 for the respective splay, twist, and bend deformations of the director field n̂ are no longer equal and exhibit a temperature dependence observed experimentally for cyanobiphenyls. Under nonequilibrium conditions, a pressure gradient applied to the smectic A phase generates Poiseuille-like or plug flow depending on whether the convective velocity is parallel or orthogonal to the plane of smectic layers. We find that in Poiseuille-like flow the viscosity of the smectic A phase is higher than in plug flow. This can be rationalized via the velocity-field component in the direction of the flow. In a sufficiently strong flow these smectic layers are not destroyed but significantly bent.

Critical behavior at a dynamic vortex insulator-to-metal transition

DOE PAGES

Poccia, Nicola; Baturina, Tatyana I.; Coneri, Francesco; ...

2015-09-10

An array of superconducting islands placed on a normal metal film offers a tunable realization of nanopatterned superconductivity. This system enables elucidating open questions concerning the nature of competing vortex states and phase transitions between them. A square array creates the egg crate potential in which magnetic field-induced vortices are frozen into a vortex insulator. We observe a vortex insulator-to-vortex metal transition driven by the applied electric current and determine critical exponents strikingly coinciding with those for thermodynamic liquid-gas transition. Lastly, our findings offer a comprehensive description of dynamic critical behavior and establish a deep connection between equilibrium and nonequilibriummore » phase transitions.« less

Critical behavior at a dynamic vortex insulator-to-metal transition.

PubMed

Poccia, Nicola; Baturina, Tatyana I; Coneri, Francesco; Molenaar, Cor G; Wang, X Renshaw; Bianconi, Ginestra; Brinkman, Alexander; Hilgenkamp, Hans; Golubov, Alexander A; Vinokur, Valerii M

2015-09-11

An array of superconducting islands placed on a normal metal film offers a tunable realization of nanopatterned superconductivity. This system enables investigation of the nature of competing vortex states and phase transitions between them. A square array creates the eggcrate potential in which magnetic field-induced vortices are frozen into a vortex insulator. We observed a vortex insulator-vortex metal transition driven by the applied electric current and determined critical exponents that coincided with those for thermodynamic liquid-gas transition. Our findings offer a comprehensive description of dynamic critical behavior and establish a deep connection between equilibrium and nonequilibrium phase transitions. Copyright © 2015, American Association for the Advancement of Science.

FAST TRACK COMMUNICATION: Spontaneous symmetry breaking in a bridge model fed by junctions

NASA Astrophysics Data System (ADS)

Popkov, Vladislav; Evans, Martin R.; Mukamel, David

2008-10-01

We introduce a class of 1D models mimicking a single-lane bridge with two junctions and two particle species driven in opposite directions. The model exhibits spontaneous symmetry breaking (SSB) for a range of injection/extraction rates. In this phase the steady-state currents of the two species are not equal. Moreover, there is a co-existence region in which the symmetry-broken phase co-exists with a symmetric phase. Along a path in which the extraction rate is varied, keeping the injection rate fixed and large, hysteresis takes place. The mean-field phase diagram is calculated and supporting Monte Carlo simulations are presented. One of the transition lines exhibits a kink, a feature which cannot exist in transition lines of equilibrium phase transitions.

Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium

DOE PAGES

Malolepsza, Edyta; Secor, Maxim; Keyes, Tom

2015-09-23

A prescription for sampling isobaric generalized ensembles with molecular dynamics is presented and applied to the generalized replica exchange method (gREM), which was designed for simulating first-order phase transitions. The properties of the isobaric gREM ensemble are discussed and a study is presented of the liquid-vapor equilibrium of the guest molecules given for gas hydrate formation with the mW water model. As a result, phase diagrams, critical parameters, and a law of corresponding states are obtained.

Quantum Femtosecond Magnetism: Phase Transition in Step with Light in a Strongly Correlated Manganese Oxide

NASA Astrophysics Data System (ADS)

Wang, Jigang

2014-03-01

Research of non-equilibrium phase transitions of strongly correlated electrons is built around addressing an outstanding challenge: how to achieve ultrafast manipulation of competing magnetic/electronic phases and reveal thermodynamically hidden orders at highly non-thermal, femtosecond timescales? Recently we reveal a new paradigm called quantum femtosecond magnetism-photoinduced femtosecond magnetic phase transitions driven by quantum spin flip fluctuations correlated with laser-excited inter-atomic coherent bonding. We demonstrate an antiferromagnetic (AFM) to ferromagnetic (FM) switching during about 100 fs laser pulses in a colossal magneto-resistive manganese oxide. Our results show a huge photoinduced femtosecond spin generation, measured by magnetic circular dichroism, with photo-excitation threshold behavior absent in the picosecond dynamics. This reveals an initial quantum coherent regime of magnetism, while the optical polarization/coherence still interacts with the spins to initiate local FM correlations that compete with the surrounding AFM matrix. Our results thus provide a framework that explores quantum non-equilibrium kinetics to drive phase transitions between exotic ground states in strongly correlated elecrons, and raise fundamental questions regarding some accepted rules, such as free energy and adiabatic potential surface. This work is in collaboration with Tianqi Li, Aaron Patz, Leonidas Mouchliadis, Jiaqiang Yan, Thomas A. Lograsso, Ilias E. Perakis. This work was supported by the National Science Foundation (contract no. DMR-1055352). Material synthesis at the Ames Laboratory was supported by the US Department of Energy-Basic Energy Sciences (contract no. DE-AC02-7CH11358).

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.

Phase Transitions in Model Active Systems

NASA Astrophysics Data System (ADS)

Redner, Gabriel S.

The amazing collective behaviors of active systems such as bird flocks, schools of fish, and colonies of microorganisms have long amazed scientists and laypeople alike. Understanding the physics of such systems is challenging due to their far-from-equilibrium dynamics, as well as the extreme diversity in their ingredients, relevant time- and length-scales, and emergent phenomenology. To make progress, one can categorize active systems by the symmetries of their constituent particles, as well as how activity is expressed. In this work, we examine two categories of active systems, and explore their phase behavior in detail. First, we study systems of self-propelled spherical particles moving in two dimensions. Despite the absence of an aligning interaction, this system displays complex emergent dynamics, including phase separation into a dense active solid and dilute gas. Using simulations and analytic modeling, we quantify the phase diagram and separation kinetics. We show that this nonequilibrium phase transition is analogous to an equilibrium vapor-liquid system, with binodal and spinodal curves and a critical point. We also characterize the dense active solid phase, a unique material which exhibits the structural signatures of a crystalline solid near the crystal-hexatic transition point, as well as anomalous dynamics including superdiffusive motion on intermediate timescales. We also explore the role of interparticle attraction in this system. We demonstrate that attraction drastically changes the phase diagram, which contains two distinct phase-separated regions and is reentrant as a function of propulsion speed. We interpret this complex situation with a simple kinetic model, which builds from the observed microdynamics of individual particles to a full description of the macroscopic phase behavior. We also study active nematics, liquid crystals driven out of equilibrium by energy-dissipating active stresses. The equilibrium nematic state is unstable in these materials, leading to beautiful and surprising behaviors including the spontaneous generation of topological defect pairs which stream through the system and later annihilate, yielding a complex, seemingly chaotic dynamical steady-state. Here, we describe the emergence of order from this chaos in the form of previously unknown broken-symmetry phases in which the topological defects themselves undergo orientational ordering. We have identified these defect-ordered phases in two realizations of an active nematic: first, a suspension of extensile bundles of microtubules and molecular motor proteins, and second, a computational model of extending hard rods. We will describe the defect-stabilized phases that manifest in these systems, our current understanding of their origins, and discuss whether such phases may be a general feature of extensile active nematics.

Extinction phase transitions in a model of ecological and evolutionary dynamics

NASA Astrophysics Data System (ADS)

Barghathi, Hatem; Tackkett, Skye; Vojta, Thomas

2017-07-01

We study the non-equilibrium phase transition between survival and extinction of spatially extended biological populations using an agent-based model. We especially focus on the effects of global temporal fluctuations of the environmental conditions, i.e., temporal disorder. Using large-scale Monte-Carlo simulations of up to 3 × 107 organisms and 105 generations, we find the extinction transition in time-independent environments to be in the well-known directed percolation universality class. In contrast, temporal disorder leads to a highly unusual extinction transition characterized by logarithmically slow population decay and enormous fluctuations even for large populations. The simulations provide strong evidence for this transition to be of exotic infinite-noise type, as recently predicted by a renormalization group theory. The transition is accompanied by temporal Griffiths phases featuring a power-law dependence of the life time on the population size.

Direct Observation of Dynamical Quantum Phase Transitions in an Interacting Many-Body System

NASA Astrophysics Data System (ADS)

Jurcevic, P.; Shen, H.; Hauke, P.; Maier, C.; Brydges, T.; Hempel, C.; Lanyon, B. P.; Heyl, M.; Blatt, R.; Roos, C. F.

2017-08-01

The theory of phase transitions represents a central concept for the characterization of equilibrium matter. In this work we study experimentally an extension of this theory to the nonequilibrium dynamical regime termed dynamical quantum phase transitions (DQPTs). We investigate and measure DQPTs in a string of ions simulating interacting transverse-field Ising models. During the nonequilibrium dynamics induced by a quantum quench we show for strings of up to 10 ions the direct detection of DQPTs by revealing nonanalytic behavior in time. Moreover, we provide a link between DQPTs and the dynamics of other quantities such as the magnetization, and we establish a connection between DQPTs and entanglement production.

Direct Observation of Dynamical Quantum Phase Transitions in an Interacting Many-Body System.

PubMed

Jurcevic, P; Shen, H; Hauke, P; Maier, C; Brydges, T; Hempel, C; Lanyon, B P; Heyl, M; Blatt, R; Roos, C F

2017-08-25

The theory of phase transitions represents a central concept for the characterization of equilibrium matter. In this work we study experimentally an extension of this theory to the nonequilibrium dynamical regime termed dynamical quantum phase transitions (DQPTs). We investigate and measure DQPTs in a string of ions simulating interacting transverse-field Ising models. During the nonequilibrium dynamics induced by a quantum quench we show for strings of up to 10 ions the direct detection of DQPTs by revealing nonanalytic behavior in time. Moreover, we provide a link between DQPTs and the dynamics of other quantities such as the magnetization, and we establish a connection between DQPTs and entanglement production.

Localization and Symmetry Breaking in the Quantum Quasiperiodic Ising Glass

NASA Astrophysics Data System (ADS)

Chandran, A.; Laumann, C. R.

2017-07-01

Quasiperiodic modulation can prevent isolated quantum systems from equilibrating by localizing their degrees of freedom. In this article, we show that such systems can exhibit dynamically stable long-range orders forbidden in equilibrium. Specifically, we show that the interplay of symmetry breaking and localization in the quasiperiodic quantum Ising chain produces a quasiperiodic Ising glass stable at all energy densities. The glass order parameter vanishes with an essential singularity at the melting transition with no signatures in the equilibrium properties. The zero-temperature phase diagram is also surprisingly rich, consisting of paramagnetic, ferromagnetic, and quasiperiodically alternating ground-state phases with extended, localized, and critically delocalized low-energy excitations. The system exhibits an unusual quantum Ising transition whose properties are intermediate between those of the clean and infinite randomness Ising transitions. Many of these results follow from a geometric generalization of the Aubry-André duality that we develop. The quasiperiodic Ising glass may be realized in near-term quantum optical experiments.

Out-of-equilibrium Sm Fe based phases

NASA Astrophysics Data System (ADS)

Djéga-Mariadassou, C.; Bessais, L.

2008-02-01

Structure and magnetic properties of nanocrystalline P6/mmm out-of-equilibrium precursors of hard magnetic R-3m Sm2(Fe,M)17C (M=Ga,Si,) and I4/mmm Sm(Fe,Co,Ti)11 equilibrium phases, are presented. Their structure is explained with a model ground on the R1 - s T5 + 2 s formula (R=rare-earth, s=vacancy rate, T=transition metal) where s Sm atoms are statistically substituted by s transition metal pairs. The Rietveld analysis (RA) provides the stoichiometry of the precursors, 1:9 and 1:10, respectively precursor of 2:17 and 1:12 phases. The interpretation of the Mössbauer spectra of the 1:9 and 1:10 phases, is based on the correlation between δ and the Wigner Seitz Cell volumes, calculated from the structural parameters. The δ behaviour of each crystallographic site versus Co content, defines the Co location while it confirms that of Si and Ga obtained by RA. Substitution occurs in 3 g site, whatever Co or M. The Sm(Fe,Co,Ti)10 and Sm(Fe,M)9C Curie temperature (Tc) are compared to those of the equilibrium phases, the effects of Fe substitution and C addition are discussed. The maximum μ 0Hc is obtained for low M or Co content, for auto-coherent diffraction domain size ˜30 nm. SmFe8.75Ga0.25C and SmFe8.75Si0.25C with Tc of 680 and 690 K, show respectively Mr and μ 0Hc of 58 emu/g, 27 kOe and 95 emu/g, 15 kOe, values higher than those obtained for Sm2(Fe,M)17 carbides.

Quantum dynamics of thermalizing systems

NASA Astrophysics Data System (ADS)

White, Christopher David; Zaletel, Michael; Mong, Roger S. K.; Refael, Gil

2018-01-01

We introduce a method "DMT" for approximating density operators of 1D systems that, when combined with a standard framework for time evolution (TEBD), makes possible simulation of the dynamics of strongly thermalizing systems to arbitrary times. We demonstrate that the method performs well for both near-equilibrium initial states (Gibbs states with spatially varying temperatures) and far-from-equilibrium initial states, including quenches across phase transitions and pure states.

Kibble-Zurek Scaling and String-Net Coarsening in Topologically Ordered Systems

NASA Astrophysics Data System (ADS)

Khemani, Vedika; Chandran, Anushya; Burnell, F. J.; Sondhi, S. L.

2013-03-01

We consider the non-equilibrium dynamics of topologically ordered systems, such as spin liquids, driven across a continuous phase transition into proximate phases with no, or reduced, topological order. This dynamics exhibits scaling in the spirit of Kibble and Zurek but now without the presence of symmetry breaking and a local order parameter. The non-equilibrium dynamics near the critical point is universal in a particular scaling limit. The late stages of the process are seen to exhibit slow, quantum coarsening dynamics for the extended string-nets characterizing the topological phase, a potentially interesting signature of topological order. Certain gapped degrees of freedom that could potentially destroy coarsening are, at worst, dangerously irrelevant in the scaling limit. We also note a time dependent amplification of the energy splitting between topologically degenerate states on closed manifolds. We illustrate these phenomena in the context of particular phase transitions out of the abelian Z2 topologically ordered phase of the toric code, and the non-abelian SU(2)k ordered phases of the relevant Levin-Wen models. This research was supported in part by the National Science Foundation under Grant No. NSF PHY11-25915 and DMR 10-06608.

Nonlinear analogue of the May−Wigner instability transition

PubMed Central

Fyodorov, Yan V.; Khoruzhenko, Boris A.

2016-01-01

We study a system of N≫1 degrees of freedom coupled via a smooth homogeneous Gaussian vector field with both gradient and divergence-free components. In the absence of coupling, the system is exponentially relaxing to an equilibrium with rate μ. We show that, while increasing the ratio of the coupling strength to the relaxation rate, the system experiences an abrupt transition from a topologically trivial phase portrait with a single equilibrium into a topologically nontrivial regime characterized by an exponential number of equilibria, the vast majority of which are expected to be unstable. It is suggested that this picture provides a global view on the nature of the May−Wigner instability transition originally discovered by local linear stability analysis. PMID:27274077

Emergent equilibrium in many-body optical bistability

NASA Astrophysics Data System (ADS)

Foss-Feig, Michael; Niroula, Pradeep; Young, Jeremy; Hafezi, Mohammad; Gorshkov, Alexey; Wilson, Ryan; Maghrebi, Mohammad

2017-04-01

Many-body systems constructed of quantum-optical building blocks can now be realized in experimental platforms ranging from exciton-polariton fluids to Rydberg gases, establishing a fascinating interface between traditional many-body physics and the non-equilibrium setting of cavity-QED. At this interface the standard intuitions of both fields are called into question, obscuring issues as fundamental as the role of fluctuations, dimensionality, and symmetry on the nature of collective behavior and phase transitions. We study the driven-dissipative Bose-Hubbard model, a minimal description of atomic, optical, and solid-state systems in which particle loss is countered by coherent driving. Despite being a lattice version of optical bistability-a foundational and patently non-equilibrium model of cavity-QED-the steady state possesses an emergent equilibrium description in terms of an Ising model. We establish this picture by identifying a limit in which the quantum dynamics is asymptotically equivalent to non-equilibrium Langevin equations, which support a phase transition described by model A of the Hohenberg-Halperin classification. Simulations of the Langevin equations corroborate this picture, producing results consistent with the behavior of a finite-temperature Ising model. M.F.M., J.T.Y., and A.V.G. acknowledge support by ARL CDQI, ARO MURI, NSF QIS, ARO, NSF PFC at JQI, and AFOSR. R.M.W. acknowledges partial support from the NSF under Grant No. PHYS-1516421. M.H. acknowledges support by AFOSR-MURI, ONR and Sloan Foundation.

A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

NASA Astrophysics Data System (ADS)

Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

2018-05-01

The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

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.

First principles study of pressure induced polymorphic phase transition in trimethylamine

NASA Astrophysics Data System (ADS)

Abraham, B. Moses; Vaitheeswaran, G.

2018-04-01

The pressure induced variations on the crystal structure of various polymorphs of Trimethyamine (TMA-I, TMA-II, TMAIII) has been studied theoretically using first principles calculations up to 5 GPa. The obtained equilibrium lattice parameters using standard PBE-GGA functional for the ambient and high pressure phases are found to be in good agreement with the experimental values. We calculated the enthalpies of each phase to assess their relative stability. Our results also supports the existence of additional phase transitions of TMA into two new polymorphs under external pressure. The TMA-I to TMA-II transition is found to occur at 1.41 GPa and the TMA-II to TMA-III transition at 3.33 GPa. The electronic band structure calculations using Tran Blaha-modified Becke Johnson (TB-mBJ) potential show that these polymorphs of TMA are indirect band gap insulators.

Finite size scaling analysis on Nagel-Schreckenberg model for traffic flow

NASA Astrophysics Data System (ADS)

Balouchi, Ashkan; Browne, Dana

2015-03-01

The traffic flow problem as a many-particle non-equilibrium system has caught the interest of physicists for decades. Understanding the traffic flow properties and though obtaining the ability to control the transition from the free-flow phase to the jammed phase plays a critical role in the future world of urging self-driven cars technology. We have studied phase transitions in one-lane traffic flow through the mean velocity, distributions of car spacing, dynamic susceptibility and jam persistence -as candidates for an order parameter- using the Nagel-Schreckenberg model to simulate traffic flow. The length dependent transition has been observed for a range of maximum velocities greater than a certain value. Finite size scaling analysis indicates power-law scaling of these quantities at the onset of the jammed phase.

Nonequilibrium phase transitions, fluctuations and correlations in an active contractile polar fluid.

PubMed

Gowrishankar, Kripa; Rao, Madan

2016-02-21

We study the patterning, fluctuations and correlations of an active polar fluid consisting of contractile polar filaments on a two-dimensional substrate, using a hydrodynamic description. The steady states generically consist of arrays of inward pointing asters and show a continuous transition from a moving lamellar phase, a moving aster street, to a stationary aster lattice with no net polar order. We next study the effect of spatio-temporal athermal noise, parametrized by an active temperature TA, on the stability of the ordered phases. In contrast to its equilibrium counterpart, we find that the active crystal shows true long range order at low TA. On increasing TA, the asters dynamically remodel, concomitantly we find novel phase transitions characterized by bond-orientational and polar order upon "heating".

Strangeness driven phase transitions in compressed baryonic matter and their relevance for neutron stars and core collapsing supernovae

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

Raduta, Ad. R.; Gulminelli, F.; Oertel, M.

2015-02-24

We discuss the thermodynamics of compressed baryonic matter with strangeness within non-relativistic mean-field models with effective interactions. The phase diagram of the full baryonic octet under strangeness equilibrium is built and discussed in connection with its relevance for core-collapse supernovae and neutron stars. A simplified framework corresponding to (n, p, Λ)(+e)-mixtures is employed in order to test the sensitivity of the existence of a phase transition on the (poorely constrained) interaction coupling constants and the compatibility between important hyperonic abundances and 2M{sub ⊙} neutron stars.

Exploration of phase transition in ThS under pressure: An ab-initio investigation

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Mukherjee, D.; Joshi, K. D.; Kaushik, T. C.

2018-04-01

The ab-initio total energy calculations have been performed in thorium sulphide (ThS) to explore its high pressure phase stability. Our calculations predict a phase transformation from ambient rocksalt type structure (B1 phase) to a rhombohedral structure (R-3m phase) at ˜ 15 GPa and subsequently R-3m phase transforms to CsCl type structure (B2 phase) at ˜ 45 GPa. The first phase transition has been identified as second order type; whereas, the second transition is of first order type with volume discontinuity of 6.5%. The predicted high pressure R-3m phase is analogous to the experimentally observed hexagonal (distorted fcc) phase (Benedict et al., J. Less-Common Met., 1984) above 20 GPa. Further, using these calculations we have derived the equation of state which has been utilized to determine various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus at ambient conditions.

OPTIMIZING THROUGH CO-EVOLUTIONARY AVALANCHES

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

S. BOETTCHER; A. PERCUS

2000-08-01

We explore a new general-purpose heuristic for finding high-quality solutions to hard optimization problems. The method, called extremal optimization, is inspired by ''self-organized critically,'' a concept introduced to describe emergent complexity in many physical systems. In contrast to Genetic Algorithms which operate on an entire ''gene-pool'' of possible solutions, extremal optimization successively replaces extremely undesirable elements of a sub-optimal solution with new, random ones. Large fluctuations, called ''avalanches,'' ensue that efficiently explore many local optima. Drawing upon models used to simulate far-from-equilibrium dynamics, extremal optimization complements approximation methods inspired by equilibrium statistical physics, such as simulated annealing. With only onemore » adjustable parameter, its performance has proved competitive with more elaborate methods, especially near phase transitions. Those phase transitions are found in the parameter space of most optimization problems, and have recently been conjectured to be the origin of some of the hardest instances in computational complexity. We will demonstrate how extremal optimization can be implemented for a variety of combinatorial optimization problems. We believe that extremal optimization will be a useful tool in the investigation of phase transitions in combinatorial optimization problems, hence valuable in elucidating the origin of computational complexity.« less

Combining local search with co-evolution in a remarkably simple way

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

Boettcher, S.; Percus, A.

2000-05-01

The authors explore a new general-purpose heuristic for finding high-quality solutions to hard optimization problem. The method, called extremal optimization, is inspired by self-organized criticality, a concept introduced to describe emergent complexity in physical systems. In contrast to genetic algorithms, which operate on an entire gene-pool of possible solutions, extremal optimization successively replaces extremely undesirable elements of a single sub-optimal solution with new, random ones. Large fluctuations, or avalanches, ensue that efficiently explore many local optima. Drawing upon models used to simulate far-from-equilibrium dynamics, extremal optimization complements heuristics inspired by equilibrium statistical physics, such as simulated annealing. With only onemore » adjustable parameter, its performance has proved competitive with more elaborate methods, especially near phase transitions. Phase transitions are found in many combinatorial optimization problems, and have been conjectured to occur in the region of parameter space containing the hardest instances. We demonstrate how extremal optimization can be implemented for a variety of hard optimization problems. We believe that this will be a useful tool in the investigation of phase transitions in combinatorial optimization, thereby helping to elucidate the origin of computational complexity.« less

Interplay between Reaction and Phase Behaviour in Carbon Dioxide Hydrogenation to Methanol.

PubMed

Reymond, Helena; Amado-Blanco, Victor; Lauper, Andreas; Rudolf von Rohr, Philipp

2017-03-22

Condensation promotes CO 2 hydrogenation to CH 3 OH beyond equilibrium through in situ product separation. Although primordial for catalyst and reactor design, triggering conditions as well as the impact on sub-equilibrium reaction behaviour remain unclear. Herein we used an in-house designed micro-view-cell to gain chemical and physical insights into reaction and phase behaviour under high-pressure conditions over a commercial Cu/ZnO/Al 2 O 3 catalyst. Raman microscopy and video monitoring, combined with online gas chromatography analysis, allowed the complete characterisation of the reaction bulk up to 450 bar (1 bar=0.1 MPa) and 350 °C. Dew points of typical effluent streams related to a parametric study suggest that the improving reaction performance and reverting selectivities observed from 230 °C strongly correlate with (i) a regime transition from kinetic to thermodynamic, and (ii) a phase transition from a single supercritical to a biphasic reaction mixture. Our results advance a rationale behind transitioning CH 3 OH selectivities for an improved understanding of CO 2 hydrogenation under high pressure. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

First-order wetting transition at a liquid-vapor interface

NASA Technical Reports Server (NTRS)

Schmidt, J. W.; Moldover, M. R.

1983-01-01

Evidence from reflectance and contact angle measurements is presented that three-phase mixtures of i-C3H7OH-C7F14 exhibit a first-order wetting phase transition at the liquid-vapor interface at 38 C. Equilibration phenomena support this interpretation. Ellipsometry was used to measure the apparent thickness of the intruding layer in the three-phase mixture. At temperatures slightly above the wetting temperature T(w), the intruding layer's thickness is several hundred angstroms and its variation with temperature is extremely weak. Below T(w), three-phase contact can occur between the vapor and both the upper and lower liquid phases; one of the angles which characterizes this contact has a very simple temperature dependence. The thickness of the intruding layer, monitored as the solutions approached equilibrium, is found to depend quite weakly on the height spanned by the upper liquid phase in the vicinity of a first-order wetting transition.

Cascading Failures as Continuous Phase-Space Transitions

DOE PAGES

Yang, Yang; Motter, Adilson E.

2017-12-14

In network systems, a local perturbation can amplify as it propagates, potentially leading to a large-scale cascading failure. We derive a continuous model to advance our understanding of cascading failures in power-grid networks. The model accounts for both the failure of transmission lines and the desynchronization of power generators and incorporates the transient dynamics between successive steps of the cascade. In this framework, we show that a cascade event is a phase-space transition from an equilibrium state with high energy to an equilibrium state with lower energy, which can be suitably described in a closed form using a global Hamiltonian-likemore » function. From this function, we show that a perturbed system cannot always reach the equilibrium state predicted by quasi-steady-state cascade models, which would correspond to a reduced number of failures, and may instead undergo a larger cascade. We also show that, in the presence of two or more perturbations, the outcome depends strongly on the order and timing of the individual perturbations. These results offer new insights into the current understanding of cascading dynamics, with potential implications for control interventions.« less

Cascading Failures as Continuous Phase-Space Transitions

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

Yang, Yang; Motter, Adilson E.

In network systems, a local perturbation can amplify as it propagates, potentially leading to a large-scale cascading failure. We derive a continuous model to advance our understanding of cascading failures in power-grid networks. The model accounts for both the failure of transmission lines and the desynchronization of power generators and incorporates the transient dynamics between successive steps of the cascade. In this framework, we show that a cascade event is a phase-space transition from an equilibrium state with high energy to an equilibrium state with lower energy, which can be suitably described in a closed form using a global Hamiltonian-likemore » function. From this function, we show that a perturbed system cannot always reach the equilibrium state predicted by quasi-steady-state cascade models, which would correspond to a reduced number of failures, and may instead undergo a larger cascade. We also show that, in the presence of two or more perturbations, the outcome depends strongly on the order and timing of the individual perturbations. These results offer new insights into the current understanding of cascading dynamics, with potential implications for control interventions.« less

Phase-field simulations of velocity selection in rapidly solidified binary alloys

NASA Astrophysics Data System (ADS)

Fan, Jun; Greenwood, Michael; Haataja, Mikko; Provatas, Nikolas

2006-09-01

Time-dependent simulations of two-dimensional isothermal Ni-Cu dendrites are simulated using a phase-field model solved with a finite-difference adaptive mesh refinement technique. Dendrite tip velocity selection is examined and found to exhibit a transition between two markedly different regimes as undercooling is increased. At low undercooling, the dendrite tip growth rate is consistent with the kinetics of the classical Stefan problem, where the interface is assume to be in local equilibrium. At high undercooling, the growth velocity selected approaches a linear dependence on melt undercooling, consistent with the continuous growth kinetics of Aziz and with a one-dimensional steady-state phase-field asymptotic analysis of Ahmad [Phys. Rev. E 58, 3436 (1998)]. Our simulations are also consistent with other previously observed behaviors of dendritic growth as undercooling is increased. These include the transition of dendritic morphology to absolute stability and nonequilibrium solute partitioning. Our results show that phase-field models of solidification, which inherently contain a nonzero interface width, can be used to study the dynamics of complex solidification phenomena involving both equilibrium and nonequilibrium interface growth kinetics.

Application of constrained equilibrium thermodynamics to irradiated alloy systems

NASA Astrophysics Data System (ADS)

Holloway, James Paul; Stubbins, James F.

1984-05-01

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

Signatures of a dissipative phase transition in photon correlation measurements

NASA Astrophysics Data System (ADS)

Fink, Thomas; Schade, Anne; Höfling, Sven; Schneider, Christian; Imamoglu, Ataç

2018-04-01

Understanding and characterizing phase transitions in driven-dissipative systems constitutes a new frontier for many-body physics1-8. A generic feature of dissipative phase transitions is a vanishing gap in the Liouvillian spectrum9, which leads to long-lived deviations from the steady state as the system is driven towards the transition. Here, we show that photon correlation measurements can be used to characterize the corresponding critical slowing down of non-equilibrium dynamics. We focus on the extensively studied phenomenon of optical bistability in GaAs cavity polaritons10,11, which can be described as a first-order dissipative phase transition12-14. Increasing the excitation strength towards the bistable range results in an increasing photon-bunching signal along with a decay time that is prolonged by more than nine orders of magnitude as compared with that of single polaritons. In the limit of strong polariton interactions leading to pronounced quantum fluctuations, the mean-field bistability threshold is washed out. Nevertheless, the functional form with which the Liouvillian gap closes as the thermodynamic limit is approached provides a signature of the emerging dissipative phase transition. Our results establish photon correlation measurements as an invaluable tool for studying dynamical properties of dissipative phase transitions without requiring phase-sensitive interferometric measurements.

Warm and cold pasta phase in relativistic mean field theory

NASA Astrophysics Data System (ADS)

Avancini, S. S.; Menezes, D. P.; Alloy, M. D.; Marinelli, J. R.; Moraes, M. M. W.; Providência, C.

2008-07-01

In the present article we investigate the onset of the pasta phase with different parametrizations of the nonlinear Walecka model. At zero temperature two different methods are used, one based on coexistent phases and the other on the Thomas-Fermi approximation. At finite temperature only the coexistence phases method is used. npe matter with fixed proton fractions and in β equilibrium is studied. The pasta phase decreases with the increase of temperature. The internal pasta structure and the beginning of the homogeneous phase vary depending on the proton fraction (or the imposition of β equilibrium), on the method used, and on the chosen parametrization. It is shown that a good parametrization of the surface tension with dependence on the temperature, proton fraction, and geometry is essential to describe correctly large isospin asymmetries and the transition from pasta to homogeneous matter.

Characterizing Phase Transitions in a Model of Neutral Evolutionary Dynamics

NASA Astrophysics Data System (ADS)

Scott, Adam; King, Dawn; Bahar, Sonya

2013-03-01

An evolutionary model was recently introduced for sympatric, phenotypic evolution over a variable fitness landscape with assortative mating (Dees & Bahar 2010). Organisms in the model are described by coordinates in a two-dimensional phenotype space, born at random coordinates with limited variation from their parents as determined by a mutation parameter, mutability. The model has been extended to include both neutral evolution and asexual reproduction in Scott et al (submitted). It has been demonstrated that a second order, non-equilibrium phase transition occurs for the temporal dynamics as the mutability is varied, for both the original model and for neutral conditions. This transition likely belongs to the directed percolation universality class. In contrast, the spatial dynamics of the model shows characteristics of an ordinary percolation phase transition. Here, we characterize the phase transitions exhibited by this model by determining critical exponents for the relaxation times, characteristic lengths, and cluster (species) mass distributions. Missouri Research Board; J.S. McDonnell Foundation

Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding

PubMed Central

Tischer, Alexander; Auton, Matthew

2013-01-01

We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea–temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea–temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of and that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. PMID:23813497

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

NASA Astrophysics Data System (ADS)

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

2013-06-01

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

Parity-Time Symmetry Breaking in Spin Chains.

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

Galda, Alexey; Vinokur, Valerii M.

We investigate nonequilibrium phase transitions in classical Heisenberg spin chains associated with spontaneous breaking of parity-time (PT) symmetry of the system under the action of Slonczewski spin-transfer torque (STT) modeled by an applied imaginary magnetic field. We reveal the STT-driven PT symmetry-breaking phase transition between the regimes of precessional and exponentially damped spin dynamics and show that its several properties can be derived from the distribution of zeros of the system's partition function, the approach first introduced by Yang and Lee for studying equilibrium phase transitions in Ising spin chains. The physical interpretation of imaginary magnetic field as describing themore » action of nonconservative forces opens the possibility of direct observations of Lee-Yang zeros in nonequilibrium physical systems.« less

Modeling the zonal disintegration of rocks near deep level tunnels by gradient internal variable continuous phase transition theory

NASA Astrophysics Data System (ADS)

Haoxiang, Chen; Qi, Chengzhi; Peng, Liu; Kairui, Li; Aifantis, Elias C.

2015-12-01

The occurrence of alternating damage zones surrounding underground openings (commonly known as zonal disintegration) is treated as a "far from thermodynamic equilibrium" dynamical process or a nonlinear continuous phase transition phenomenon. The approach of internal variable gradient theory with diffusive transport, which may be viewed as a subclass of Landau's phase transition theory, is adopted. The order parameter is identified with an irreversible strain quantity, the gradient of which enters into the expression for the free energy of the rock system. The gradient term stabilizes the material behavior in the post-softening regime, where zonal disintegration occurs. The results of a simplified linearized analysis are confirmed by the numerical solution of the nonlinear problem.

Parity-time symmetry breaking in spin chains

NASA Astrophysics Data System (ADS)

Galda, Alexey; Vinokur, Valerii M.

2018-05-01

We investigate nonequilibrium phase transitions in classical Heisenberg spin chains associated with spontaneous breaking of parity-time (PT ) symmetry of the system under the action of Slonczewski spin-transfer torque (STT) modeled by an applied imaginary magnetic field. We reveal the STT-driven PT symmetry-breaking phase transition between the regimes of precessional and exponentially damped spin dynamics and show that its several properties can be derived from the distribution of zeros of the system's partition function, the approach first introduced by Yang and Lee for studying equilibrium phase transitions in Ising spin chains. The physical interpretation of imaginary magnetic field as describing the action of nonconservative forces opens the possibility of direct observations of Lee-Yang zeros in nonequilibrium physical systems.

Evidence of a Critical Phase Transition in Purely Temporal Dynamics with Long-Delayed Feedback

NASA Astrophysics Data System (ADS)

Faggian, Marco; Ginelli, Francesco; Marino, Francesco; Giacomelli, Giovanni

2018-04-01

Experimental evidence of an absorbing phase transition, so far associated with spatiotemporal dynamics, is provided in a purely temporal optical system. A bistable semiconductor laser, with long-delayed optoelectronic feedback and multiplicative noise, shows the peculiar features of a critical phenomenon belonging to the directed percolation universality class. The numerical study of a simple, effective model provides accurate estimates of the transition critical exponents, in agreement with both theory and our experiment. This result pushes forward a hard equivalence of nontrivial stochastic, long-delayed systems with spatiotemporal ones and opens a new avenue for studying out-of-equilibrium universality classes in purely temporal dynamics.

Nucleation via an unstable intermediate phase.

PubMed

Sear, Richard P

2009-08-21

The pathway for crystallization from dilute vapors and solutions is often observed to take a detour via a liquid or concentrated-solution phase. For example, in moist subzero air, droplets of liquid water form, which then freeze. In this example and in many others, an intermediate phase (here liquid water) is dramatically accelerating the kinetics of a phase transition between two other phases (water vapor and ice). Here we study this phenomenon via exact computer simulations of a simple lattice model. Surprisingly, we find that the rate of nucleation of the new equilibrium phase is actually fastest when the intermediate phase is slightly unstable in the bulk, i.e., has a slightly higher free energy than the phase we start in. Nucleation occurs at a concave part of the surface and microscopic amounts of the intermediate phase can form there even before the phase is stable in the bulk. As the nucleus of the equilibrium phase is microscopic, this allows nucleation to occur effectively in the intermediate phase before it is stable in the bulk.

Transition in coupled replicas may not imply a finite-temperature ideal glass transition in glass-forming systems.

PubMed

Garrahan, Juan P

2014-03-01

A key open question in the glass transition field is whether a finite temperature thermodynamic transition to the glass state exists or not. Recent simulations of coupled replicas in atomistic models have found signatures of a static transition as a function of replica coupling. This can be viewed as evidence of an associated thermodynamic glass transition in the uncoupled system. We demonstrate here that a different interpretation is possible. We consider the triangular plaquette model, an interacting spin system which displays (East model-like) glassy dynamics in the absence of any static transition. We show that when two replicas are coupled, there is a curve of equilibrium phase transitions, between phases of small and large overlap, in the temperature-coupling plane (located on the self-dual line of an exact temperature-coupling duality of the system) which ends at a critical point. Crucially, in the limit of vanishing coupling the finite temperature transition disappears, and the uncoupled system is in the disordered phase at all temperatures. We discuss an interpretation of atomistic simulations in light of this result.

Growth Kinetics of Intracellular RNA/Protein Droplets: Signature of a Liquid-Liquid Phase Transition?

NASA Astrophysics Data System (ADS)

Berry, Joel; Weber, Stephanie C.; Vaidya, Nilesh; Zhu, Lian; Haataja, Mikko; Brangwynne, Clifford P.

2015-03-01

Nonmembrane-bound organelles are functional, dynamic assemblies of RNA and/or protein that can self-assemble and disassemble within the cytoplasm or nucleoplasm. The possibility that underlying intracellular phase transitions may drive and mediate the morphological evolution of some membrane-less organelles has been supported by several recent studies. In this talk, results from a collaborative experimental-theoretical study of the growth and dissolution kinetics of nucleoli and extranucleolar droplets (ENDs) in C. elegans embryos will be presented. We have employed Flory-Huggins solution theory, reaction-diffusion kinetics, and quantitative statistical dynamic scaling analysis to characterize the specific growth mechanisms at work. Our findings indicate that both in vivo and in vitro droplet scaling and growth kinetics are consistent with those resulting from an equilibrium liquid-liquid phase transition mediated by passive nonequilibrium growth mechanisms - simultaneous Brownian coalescence and Ostwald ripening. This supports a view in which cells can employ phase transitions to drive structural organization, while utilizing active processes, such as local transcriptional activity, to fine tune the kinetics of these phase transitions in response to given conditions.

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

NASA Astrophysics Data System (ADS)

Sousa, Tânia; Domingos, Tiago

2006-11-01

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

Pressure induced solid-solid reconstructive phase transition in LiGa O2 dominated by elastic strain

NASA Astrophysics Data System (ADS)

Hu, Qiwei; Yan, Xiaozhi; Lei, Li; Wang, Qiming; Feng, Leihao; Qi, Lei; Zhang, Leilei; Peng, Fang; Ohfuji, Hiroaki; He, Duanwei

2018-01-01

Pressure induced solid-solid reconstructive phase transitions for graphite-diamond, and wurtzite-rocksalt in GaN and AlN occur at significantly higher pressure than expected from equilibrium coexistence and their transition paths are always inconsistent with each other. These indicate that the underlying nucleation and growth mechanism in the solid-solid reconstructive phase transitions are poorly understood. Here, we propose an elastic-strain dominated mechanism in a reconstructive phase transition, β -LiGa O2 to γ -LiGa O2 , based on in situ high-pressure angle dispersive x-ray diffraction and single-crystal Raman scattering. This mechanism suggests that the pressure induced solid-solid reconstructive phase transition is neither purely diffusionless nor purely diffusive, as conventionally assumed, but a combination. The large elastic strains are accumulated, with the coherent nucleation, in the early stage of the transition. The elastic strains along the 〈100 〉 and 〈001 〉 directions are too large to be relaxed by the shear stress, so an intermediate structure emerges reducing the elastic strains and making the transition energetically favorable. At higher pressures, when the elastic strains become small enough to be relaxed, the phase transition to γ -LiGa O2 begins and the coherent nucleation is substituted with a semicoherent one with Li and Ga atoms disordered.

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).

Thermodynamic behavior of a phase transition in a model for sympatric speciation

NASA Astrophysics Data System (ADS)

Luz-Burgoa, K.; Moss de Oliveira, S.; Schwämmle, Veit; Sá Martins, J. S.

2006-08-01

We investigate the macroscopic effects of the ingredients that drive the origin of species through sympatric speciation. In our model, sympatric speciation is obtained as we tune up the strength of competition between individuals with different phenotypes. As a function of this control parameter, we can characterize, through the behavior of a macroscopic order parameter, a phase transition from a nonspeciation to a speciation state of the system. The behavior of the first derivative of the order parameter with respect to the control parameter is consistent with a phase transition and exhibits a sharp peak at the transition point. For different resources distribution, the transition point is shifted, an effect similar to pressure in a PVT system. The inverse of the parameter related to a sexual selection strength behaves like an external field in the system and, as thus, is also a control parameter. The macroscopic effects of the biological parameters used in our model are a reminiscent of the behavior of thermodynamic quantities in a phase transition of an equilibrium physical system.

Glass/Jamming Transition in Colloidal Aggregation

NASA Technical Reports Server (NTRS)

Segre, Philip N.; Prasad, Vikram; Weitz, David A.; Rose, M. Franklin (Technical Monitor)

2000-01-01

We have studied colloidal aggregation in a model colloid plus polymer system with short-range attractive interactions. By varying the colloid concentration and the strength of the attraction, we explored regions where the equilibrium phase is expected to consist of colloidal crystallites in coexistance with colloidal gas (i.e. monomers). This occurs for moderate values of the potential depth, U approximately equal to 2-5 kT. Crystallization was not always observed. Rather, over an extended sub-region two new metastable phases appear, one fluid-like and one solid-like. These were examined in detail with light scattering and microscopy techniques. Both phases consist of a near uniform distribution of small irregular shaped clusters of colloidal particles. The dynamical and structural characteristics of the ergodic-nonergodic transition between the two phases share much in common with the colloidal hard sphere glass transition.

Observation of optomechanical buckling transitions

PubMed Central

Xu, H.; Kemiktarak, U.; Fan, J.; Ragole, S.; Lawall, J.; Taylor, J. M.

2017-01-01

Correlated phases of matter provide long-term stability for systems as diverse as solids, magnets and potential exotic quantum materials. Mechanical systems, such as buckling transition spring switches, can have engineered, stable configurations whose dependence on a control variable is reminiscent of non-equilibrium phase transitions. In hybrid optomechanical systems, light and matter are strongly coupled, allowing engineering of rapid changes in the force landscape, storing and processing information, and ultimately probing and controlling behaviour at the quantum level. Here we report the observation of first- and second-order buckling transitions between stable mechanical states in an optomechanical system, in which full control of the nature of the transition is obtained by means of the laser power and detuning. The underlying multiwell confining potential we create is highly tunable, with a sub-nanometre distance between potential wells. Our results enable new applications in photonics and information technology, and may enable explorations of quantum phase transitions and macroscopic quantum tunnelling in mechanical systems. PMID:28248293

Quench dynamics of the three-dimensional U(1) complex field theory: Geometric and scaling characterizations of the vortex tangle.

PubMed

Kobayashi, Michikazu; Cugliandolo, Leticia F

2016-12-01

We present a detailed study of the equilibrium properties and stochastic dynamic evolution of the U(1)-invariant relativistic complex field theory in three dimensions. This model has been used to describe, in various limits, properties of relativistic bosons at finite chemical potential, type II superconductors, magnetic materials, and aspects of cosmology. We characterize the thermodynamic second-order phase transition in different ways. We study the equilibrium vortex configurations and their statistical and geometrical properties in equilibrium at all temperatures. We show that at very high temperature the statistics of the filaments is the one of fully packed loop models. We identify the temperature, within the ordered phase, at which the number density of vortex lengths falls off algebraically and we associate it to a geometric percolation transition that we characterize in various ways. We measure the fractal properties of the vortex tangle at this threshold. Next, we perform infinite rate quenches from equilibrium in the disordered phase, across the thermodynamic critical point, and deep into the ordered phase. We show that three time regimes can be distinguished: a first approach toward a state that, within numerical accuracy, shares many features with the one at the percolation threshold; a later coarsening process that does not alter, at sufficiently low temperature, the fractal properties of the long vortex loops; and a final approach to equilibrium. These features are independent of the reconnection rule used to build the vortex lines. In each of these regimes we identify the various length scales of the vortices in the system. We also study the scaling properties of the ordering process and the progressive annihilation of topological defects and we prove that the time-dependence of the time-evolving vortex tangle can be described within the dynamic scaling framework.

Concurrence of dynamical phase transitions at finite temperature in the fully connected transverse-field Ising model

NASA Astrophysics Data System (ADS)

Lang, Johannes; Frank, Bernhard; Halimeh, Jad C.

2018-05-01

We construct the finite-temperature dynamical phase diagram of the fully connected transverse-field Ising model from the vantage point of two disparate concepts of dynamical criticality. An analytical derivation of the classical dynamics and exact diagonalization simulations are used to study the dynamics after a quantum quench in the system prepared in a thermal equilibrium state. The different dynamical phases characterized by the type of nonanalyticities that emerge in an appropriately defined Loschmidt-echo return rate directly correspond to the dynamical phases determined by the spontaneous breaking of Z2 symmetry in the long-time steady state. The dynamical phase diagram is qualitatively different depending on whether the initial thermal state is ferromagnetic or paramagnetic. Whereas the former leads to a dynamical phase diagram that can be directly related to its equilibrium counterpart, the latter gives rise to a divergent dynamical critical temperature at vanishing final transverse-field strength.

Lindemann histograms as a new method to analyse nano-patterns and phases

NASA Astrophysics Data System (ADS)

Makey, Ghaith; Ilday, Serim; Tokel, Onur; Ibrahim, Muhamet; Yavuz, Ozgun; Pavlov, Ihor; Gulseren, Oguz; Ilday, Omer

The detection, observation, and analysis of material phases and atomistic patterns are of great importance for understanding systems exhibiting both equilibrium and far-from-equilibrium dynamics. As such, there is intense research on phase transitions and pattern dynamics in soft matter, statistical and nonlinear physics, and polymer physics. In order to identify phases and nano-patterns, the pair correlation function is commonly used. However, this approach is limited in terms of recognizing competing patterns in dynamic systems, and lacks visualisation capabilities. In order to solve these limitations, we introduce Lindemann histogram quantification as an alternative method to analyse solid, liquid, and gas phases, along with hexagonal, square, and amorphous nano-pattern symmetries. We show that the proposed approach based on Lindemann parameter calculated per particle maps local number densities to material phase or particles pattern. We apply the Lindemann histogram method on dynamical colloidal self-assembly experimental data and identify competing patterns.

Free energy and phase equilibria for the restricted primitive model of ionic fluids from Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Orkoulas, Gerassimos; Panagiotopoulos, Athanassios Z.

1994-07-01

In this work, we investigate the liquid-vapor phase transition of the restricted primitive model of ionic fluids. We show that at the low temperatures where the phase transition occurs, the system cannot be studied by conventional molecular simulation methods because convergence to equilibrium is slow. To accelerate convergence, we propose cluster Monte Carlo moves capable of moving more than one particle at a time. We then address the issue of charged particle transfers in grand canonical and Gibbs ensemble Monte Carlo simulations, for which we propose a biased particle insertion/destruction scheme capable of sampling short interparticle distances. We compute the chemical potential for the restricted primitive model as a function of temperature and density from grand canonical Monte Carlo simulations and the phase envelope from Gibbs Monte Carlo simulations. Our calculated phase coexistence curve is in agreement with recent results of Caillol obtained on the four-dimensional hypersphere and our own earlier Gibbs ensemble simulations with single-ion transfers, with the exception of the critical temperature, which is lower in the current calculations. Our best estimates for the critical parameters are T*c=0.053, ρ*c=0.025. We conclude with possible future applications of the biased techniques developed here for phase equilibrium calculations for ionic fluids.

Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation

NASA Astrophysics Data System (ADS)

Zhao, Yanxiang; Kwan, Yuen-Yick; Che, Jianwei; Li, Bo; McCammon, J. Andrew

2013-07-01

A phase-field variational implicit-solvent approach is developed for the solvation of charged molecules. The starting point of such an approach is the representation of a solute-solvent interface by a phase field that takes one value in the solute region and another in the solvent region, with a smooth transition from one to the other on a small transition layer. The minimization of an effective free-energy functional of all possible phase fields determines the equilibrium conformations and free energies of an underlying molecular system. All the surface energy, the solute-solvent van der Waals interaction, and the electrostatic interaction are coupled together self-consistently through a phase field. The surface energy results from the minimization of a double-well potential and the gradient of a field. The electrostatic interaction is described by the Coulomb-field approximation. Accurate and efficient methods are designed and implemented to numerically relax an underlying charged molecular system. Applications to single ions, a two-plate system, and a two-domain protein reveal that the new theory and methods can capture capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states as found in molecular dynamics simulations. Comparisons of the phase-field and the original sharp-interface variational approaches are discussed.

High-pressure phase transitions of α-quartz under nonhydrostatic dynamic conditions: A reconnaissance study at PETRA III

NASA Astrophysics Data System (ADS)

Carl, Eva-Regine; Mansfeld, Ulrich; Liermann, Hanns-Peter; Danilewsky, Andreas; Langenhorst, Falko; Ehm, Lars; Trullenque, Ghislain; Kenkmann, Thomas

2017-07-01

Hypervelocity collisions of solid bodies occur frequently in the solar system and affect rocks by shock waves and dynamic loading. A range of shock metamorphic effects and high-pressure polymorphs in rock-forming minerals are known from meteorites and terrestrial impact craters. Here, we investigate the formation of high-pressure polymorphs of α-quartz under dynamic and nonhydrostatic conditions and compare these disequilibrium states with those predicted by phase diagrams derived from static experiments under equilibrium conditions. We create highly dynamic conditions utilizing a mDAC and study the phase transformations in α-quartz in situ by synchrotron powder X-ray diffraction. Phase transitions of α-quartz are studied at pressures up to 66.1 and different loading rates. At compression rates between 0.14 and 1.96 GPa s-1, experiments reveal that α-quartz is amorphized and partially converted to stishovite between 20.7 GPa and 28.0 GPa. Therefore, coesite is not formed as would be expected from equilibrium conditions. With the increasing compression rate, a slight increase in the transition pressure occurs. The experiments show that dynamic compression causes an instantaneous formation of structures consisting only of SiO6 octahedra rather than the rearrangement of the SiO4 tetrahedra to form a coesite. Although shock compression rates are orders of magnitude faster, a similar mechanism could operate in impact events.

Kibble-Zurek scaling and string-net coarsening in topologically ordered systems.

PubMed

Chandran, Anushya; Burnell, F J; Khemani, Vedika; Sondhi, S L

2013-10-09

We consider the non-equilibrium dynamics of topologically ordered systems driven across a continuous phase transition into proximate phases with no, or reduced, topological order. This dynamics exhibits scaling in the spirit of Kibble and Zurek but now without the presence of symmetry breaking and a local order parameter. The late stages of the process are seen to exhibit a slow, coarsening dynamics for the string-net that underlies the physics of the topological phase, a potentially interesting signature of topological order. We illustrate these phenomena in the context of particular phase transitions out of the Abelian Z2 topologically ordered phase of the toric code/Z2 gauge theory, and the non-Abelian SU(2)k ordered phases of the relevant Levin-Wen models.

Kinetic arrest of field-temperature induced first order phase transition in quasi-one dimensional spin system Ca{sub 3}Co{sub 2}O{sub 6}

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

De, Santanu, E-mail: santanujuphys91@gmail.com; Kumar, Kranti; Banerjee, A.

We have found that the geometrically frustrated spin chain compound Ca{sub 3}Co{sub 2}O{sub 6} belonging to Ising like universality class with uniaxial anisotropy shows kinetic arrest of first order intermediate phase (IP) to ferrimagnetic (FIM) transition. In this system, dc magnetization measurements followed by different protocols suggest the coexistence of high temperature IP with equilibrium FIM phase in low temperature. Formation of metastable state due to hindered first order transition has also been probed through cooling and heating in unequal field (CHUF) protocol. Kinetically arrested high temperature IP appears to persist down to almost the spin freezing temperature in thismore » system.« less

Possible existence of two amorphous phases of d-mannitol related by a first-order transition

NASA Astrophysics Data System (ADS)

Zhu, Men; Wang, Jun-Qiang; Perepezko, John H.; Yu, Lian

2015-06-01

We report that the common polyalcohol d-mannitol may have two amorphous phases related by a first-order transition. Slightly above its glass transition temperature Tg (284 K), the supercooled liquid (SCL) of d-mannitol transforms to a low-energy, apparently amorphous phase with stronger hydrogen bonds. The enthalpy of this so-called Phase X is approximately halfway between those of the known amorphous and crystalline phases, a position low for glass aging and high for crystal polymorphs. Similar to the SCL, Phase X is transparent with broad X-ray diffraction and Raman scattering; upon temperature cycling, it exhibits a glass-transition-like change of heat capacity. On fast heating, Phase X transforms back to the SCL near Tg + 50 K, enabling a determination of their equilibrium temperature. The presence of d-sorbitol as a plasticizer enables observation of a first-order transition from the SCL to Phase X entirely in the liquid state (liquid-liquid transition). The transition from d-mannitol's SCL to Phase X has intriguing similarities with the formation of the glacial phase of triphenyl phosphite (TPP) and the conversion from high-density to low-density amorphous ice, both studied intensely in the context of polyamorphism. All three processes occur near Tg with substantial enthalpy decrease toward the crystalline phases; the processes in water and d-mannitol both strengthen the hydrogen bonds. In contrast to TPP, d-mannitol's Phase X forms more rapidly and can transform back to the SCL. These features make d-mannitol a valuable new model for understanding polyamorphism.

Universal Off-Equilibrium Scaling of Critical Cumulants in the QCD Phase Diagram

DOE PAGES

Mukherjee, Swagato; Venugopalan, Raju; Yin, Yi

2016-11-23

Exploiting the universality between the QCD critical point and the three-dimensional Ising model, closed form expressions derived for nonequilibrium critical cumulants on the crossover side of the critical point reveal that they can differ in both magnitude and sign from equilibrium expectations. Here, we demonstrate here that key elements of the Kibble-Zurek framework of nonequilibrium phase transitions can be employed to describe the dynamics of these critical cumulants. Lastly, our results suggest that observables sensitive to critical dynamics in heavy-ion collisions should be expressible as universal scaling functions, thereby providing powerful model-independent guidance in searches for the QCD critical point.

Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding.

PubMed

Tischer, Alexander; Auton, Matthew

2013-09-01

We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea-temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea-temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of ΔH0 and ΔCP0 that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. © 2013 The Protein Society.

Enthalpy versus entropy: What drives hard-particle ordering in condensed phases?

DOE PAGES

Anthamatten, Mitchell; Ou, Jane J.; Weinfeld, Jeffrey A.; ...

2016-07-27

In support of mesoscopic-scale materials processing, spontaneous hard-particle ordering has been actively pursued for over a half-century. The generally accepted view that entropy alone can drive hard particle ordering is evaluated. Furthermore, a thermodynamic analysis of hard particle ordering was conducted and shown to agree with existing computations and experiments. Conclusions are that (i) hard particle ordering transitions between states in equilibrium are forbidden at constant volume but are allowed at constant pressure; (ii) spontaneous ordering transitions at constant pressure are driven by enthalpy, and (iii) ordering under constant volume necessarily involves a non-equilibrium initial state which has yet tomore » be rigorously defined.« less

Free energy change of off-eutectic binary alloys on solidification

NASA Technical Reports Server (NTRS)

Ohsaka, K.; Trinh, E. H.; Lin, J.-C.; Perepezko, J. H.

1991-01-01

A formula for the free energy difference between the undercooled liquid phase and the stable solid phase is derived for off-eutectic binary alloys in which the equilibrium solid/liquid transition takes place over a certain temperature range. The free energy change is then evaluated numerically for a Bi-25 at. pct Cd alloy modeled as a sub-subregular solution.

Transitiometric analysis of solid II/solid I transition in anhydrous theophylline.

PubMed

Legendre, Bernard; Randzio, Stanislaw L

2007-10-01

For the first time, with the use of a high sensitivity, low heating rate, scanning transitiometry, it was possible to distinguish and characterise the polymorphic equilibrium transition between forms II and I in anhydrous theophylline. In this manner it was univocally proved, that forms II and I in theophylline are enantiotropically related. The temperature and enthalpy for that transition are as follows: T(trs)(II/I)=536.8+/-2.2K; Delta(trs)H(II/I)=1.99+/-0.09 kJ/mol. Making use of advantages of very slow heating rate and of a high energetic sensitivity of the transitiometer it was possible to observe in detail the polymorphic transition followed by melting of high temperature form I and to stop the solid I-liquid transition at a desired point of equilibrium. Such a solid I-liquid equilibrium could be stabilised and then displaced back to the crystallisation of form I with an adequate use of a precise temperature programming. In such a way a pure single phase of form I of theophylline was prepared. This fact was confirmed by X-ray powder diffraction patterns and calorimetric traces of fusion of the crystallised product. The temperature and enthalpy of the form I-liquid transition are as follows: T(fus)(I)=546.5+/-0.2K and Delta(fus)H(I)=29.37+/-0.29 kJ/mol.

Coexistence of twisted and untwisted crystals: An impurity/structural order model with implications for agate patterns

USGS Publications Warehouse

Comer, J.; Ortoleva, P.

2007-01-01

Coexistence of twisted and untwisted crystals is explained via a model that accounts for the coupling of the entropic and energetic effects of impurities and a supra-lattice-scale structural order parameter. It is shown that twisted impure crystals can be in equilibrium with untwisted purer ones. The model explains how coexistence can occur in agates and other systems under hydrostatic stress. The model implies that untwisted crystals grown under one set of conditions could undergo a phase separation that, when accompanied by an imposed compositional gradient, leads to commonly observed, alternating bands of twisted and untwisted crystals and, when occurring in the absence of an external gradient, mossy patterns of crystal texture can emerge. This phenomenon is not related to anisotropic applied stress. Rather coexistence is a consequence of a compositional segregation/twist phase transition. Since twist coexistence is a compositional equilibrium, it arises from the exchange between bulk phases; hence, the detailed nature of the atomic structure within an interface between twisted and untwisted zones is not relevant. The approach places crystal-twist phenomena within the theory of order/disorder phase transitions.

Near infrared study of water-benzene mixtures at high temperatures and pressures.

PubMed

Jin, Yusuke; Ikawa, Shun-Ichi

2004-08-08

Near-infrared absorption of water-benzene mixtures has been measured at temperatures and pressures in the ranges of 473-673 K and 100-400 bar, respectively. Concentrations of water and benzene in the water-rich phase of the mixtures were obtained from the integrated absorption intensities of the OH stretching overtone transition of water and the CH stretching overtone transition of benzene, respectively. Using these concentrations, the densities of the water-rich phase were estimated and compared with the average densities before mixing, which were calculated from literature densities of neat water and neat benzene. It is found that anomalously large volume expansion on the mixing occurs in the region enclosed by an extended line of the three-phase equilibrium curve and the one-phase critical curve of the mixtures, and the gas-liquid equilibrium curve of water. Furthermore, magnitude of the relative volume change increases with decreasing molar fraction of benzene in the present experimental range. It is suggested that dissolving a small amount of benzene in water induces a change in the fluid density from a liquidlike condition to a gaslike condition in the vicinity of the critical region.

The nature of photoinduced phase transition and metastable states in vanadium dioxide

DOE PAGES

Tao, Zhensheng; Zhou, Faran; Han, Tzong-Ru T.; ...

2016-12-16

Photoinduced threshold switching processes that lead to bistability and the formation of metastable phases in photoinduced phase transition of VO 2 are elucidated through ultrafast electron diffraction and diffusive scattering techniques with varying excitation wavelengths. We uncover two distinct regimes of the dynamical phase change: a nearly instantaneous crossover into an intermediate state and its decay led by lattice instabilities over 10 ps timescales. The structure of this intermediate state is identified to be monoclinic, but more akin to M 2 rather than M1 based on structure refinements. The extinction of all major monoclinic features within just a few picosecondsmore » at the above-threshold-level (~20%) photoexcitations and the distinct dynamics in diffusive scattering that represents medium-range atomic fluctuations at two photon wavelengths strongly suggest a density-driven and nonthermal pathway for the initial process of the photoinduced phase transition. These results highlight the critical roles of electron correlations and lattice instabilities in driving and controlling phase transformations far from equilibrium.« less

The nature of photoinduced phase transition and metastable states in vanadium dioxide

PubMed Central

Tao, Zhensheng; Zhou, Faran; Han, Tzong-Ru T.; Torres, David; Wang, Tongyu; Sepulveda, Nelson; Chang, Kiseok; Young, Margaret; Lunt, Richard R.; Ruan, Chong-Yu

2016-01-01

Photoinduced threshold switching processes that lead to bistability and the formation of metastable phases in photoinduced phase transition of VO2 are elucidated through ultrafast electron diffraction and diffusive scattering techniques with varying excitation wavelengths. We uncover two distinct regimes of the dynamical phase change: a nearly instantaneous crossover into an intermediate state and its decay led by lattice instabilities over 10 ps timescales. The structure of this intermediate state is identified to be monoclinic, but more akin to M2 rather than M1 based on structure refinements. The extinction of all major monoclinic features within just a few picoseconds at the above-threshold-level (~20%) photoexcitations and the distinct dynamics in diffusive scattering that represents medium-range atomic fluctuations at two photon wavelengths strongly suggest a density-driven and nonthermal pathway for the initial process of the photoinduced phase transition. These results highlight the critical roles of electron correlations and lattice instabilities in driving and controlling phase transformations far from equilibrium. PMID:27982066

The nature of photoinduced phase transition and metastable states in vanadium dioxide

NASA Astrophysics Data System (ADS)

Tao, Zhensheng; Zhou, Faran; Han, Tzong-Ru T.; Torres, David; Wang, Tongyu; Sepulveda, Nelson; Chang, Kiseok; Young, Margaret; Lunt, Richard R.; Ruan, Chong-Yu

2016-12-01

Photoinduced threshold switching processes that lead to bistability and the formation of metastable phases in photoinduced phase transition of VO2 are elucidated through ultrafast electron diffraction and diffusive scattering techniques with varying excitation wavelengths. We uncover two distinct regimes of the dynamical phase change: a nearly instantaneous crossover into an intermediate state and its decay led by lattice instabilities over 10 ps timescales. The structure of this intermediate state is identified to be monoclinic, but more akin to M2 rather than M1 based on structure refinements. The extinction of all major monoclinic features within just a few picoseconds at the above-threshold-level (~20%) photoexcitations and the distinct dynamics in diffusive scattering that represents medium-range atomic fluctuations at two photon wavelengths strongly suggest a density-driven and nonthermal pathway for the initial process of the photoinduced phase transition. These results highlight the critical roles of electron correlations and lattice instabilities in driving and controlling phase transformations far from equilibrium.

Hugoniots of aerogels involving carbon and resorcinol formaldehyde

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

Hrubesh, L H; Ree, F H; Schmidt, R D

1999-06-24

Recently, a first-order phase transition is predicted in liquid carbon using atomistic simulation and Brenner's bond order potential. There are also experimental data suggesting a possibility for a first-order phase transition. In light of this, a thermochemical equilibrium code (CHEQ) is used to provide guidance to experiments to find a liquid-liquid phase change in carbon foam and carbon-rich aerogel, resorcinol formaldehyde. Isotherms and Hugoniots were computed based on the previous analysis by van Thiel and Ree. The present calculations predict the liquid-liquid-graphite triple point to be at 5000 K and 5.2 GPa and its critical point to be at 6000more » K and 8.8 GPa. The present Hugoniot calculations suggest that the liquid-liquid phase transition may be detected by performing a shock experiment with initial density of approximately 0.15 gm/cm{sup 3}.« less

Phase Coexistence in a Dynamic Phase Diagram.

PubMed

Gentile, Luigi; Coppola, Luigi; Balog, Sandor; Mortensen, Kell; Ranieri, Giuseppe A; Olsson, Ulf

2015-08-03

Metastability and phase coexistence are important concepts in colloidal science. Typically, the phase diagram of colloidal systems is considered at the equilibrium without the presence of an external field. However, several studies have reported phase transition under mechanical deformation. The reason behind phase coexistence under shear flow is not fully understood. Here, multilamellar vesicle (MLV)-to-sponge (L3 ) and MLV-to-Lα transitions upon increasing temperature are detected using flow small-angle neutron scattering techniques. Coexistence of Lα and MLV phases at 40 °C under shear flow is detected by using flow NMR spectroscopy. The unusual rheological behavior observed by studying the lamellar phase of a non-ionic surfactant is explained using (2) H NMR and diffusion flow NMR spectroscopy with the coexistence of planar lamellar-multilamellar vesicles. Moreover, a dynamic phase diagram over a wide range of temperatures is proposed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Intermittent many-body dynamics at equilibrium

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

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

Protein Folding Mechanism of the Dimeric AmphiphysinII/Bin1 N-BAR Domain

PubMed Central

Gruber, Tobias; Balbach, Jochen

2015-01-01

The human AmphyphisinII/Bin1 N-BAR domain belongs to the BAR domain superfamily, whose members sense and generate membrane curvatures. The N-BAR domain is a 57 kDa homodimeric protein comprising a six helix bundle. Here we report the protein folding mechanism of this protein as a representative of this protein superfamily. The concentration dependent thermodynamic stability was studied by urea equilibrium transition curves followed by fluorescence and far-UV CD spectroscopy. Kinetic unfolding and refolding experiments, including rapid double and triple mixing techniques, allowed to unravel the complex folding behavior of N-BAR. The equilibrium unfolding transition curve can be described by a two-state process, while the folding kinetics show four refolding phases, an additional burst reaction and two unfolding phases. All fast refolding phases show a rollover in the chevron plot but only one of these phases depends on the protein concentration reporting the dimerization step. Secondary structure formation occurs during the three fast refolding phases. The slowest phase can be assigned to a proline isomerization. All kinetic experiments were also followed by fluorescence anisotropy detection to verify the assignment of the dimerization step to the respective folding phase. Based on these experiments we propose for N-BAR two parallel folding pathways towards the homodimeric native state depending on the proline conformation in the unfolded state. PMID:26368922

A Nonequilibrium Rate Formula for Collective Motions of Complex Molecular Systems

NASA Astrophysics Data System (ADS)

Yanao, Tomohiro; Koon, Wang Sang; Marsden, Jerrold E.

2010-09-01

We propose a compact reaction rate formula that accounts for a non-equilibrium distribution of residence times of complex molecules, based on a detailed study of the coarse-grained phase space of a reaction coordinate. We take the structural transition dynamics of a six-atom Morse cluster between two isomers as a prototype of multi-dimensional molecular reactions. Residence time distribution of one of the isomers shows an exponential decay, while that of the other isomer deviates largely from the exponential form and has multiple peaks. Our rate formula explains such equilibrium and non-equilibrium distributions of residence times in terms of the rates of diffusions of energy and the phase of the oscillations of the reaction coordinate. Rapid diffusions of energy and the phase generally give rise to the exponential decay of residence time distribution, while slow diffusions give rise to a non-exponential decay with multiple peaks. We finally make a conjecture about a general relationship between the rates of the diffusions and the symmetry of molecular mass distributions.

Revisiting kinetic boundary conditions at the surface of fuel droplet hydrocarbons: An atomistic computational fluid dynamics simulation

PubMed Central

Nasiri, Rasoul

2016-01-01

The role of boundary conditions at the interface for both Boltzmann equation and the set of Navier-Stokes equations have been suggested to be important for studying of multiphase flows such as evaporation/condensation process which doesn’t always obey the equilibrium conditions. Here we present aspects of transition-state theory (TST) alongside with kinetic gas theory (KGT) relevant to the study of quasi-equilibrium interfacial phenomena and the equilibrium gas phase processes, respectively. A two-state mathematical model for long-chain hydrocarbons which have multi-structural specifications is introduced to clarify how kinetics and thermodynamics affect evaporation/condensation process at the surface of fuel droplet, liquid and gas phases and then show how experimental observations for a number of n-alkane may be reproduced using a hybrid framework TST and KGT with physically reasonable parameters controlling the interface, gas and liquid phases. The importance of internal activation dynamics at the surface of n-alkane droplets is established during the evaporation/condensation process. PMID:27215897

First-order dipolar phase transition in the Dicke model with infinitely coordinated frustrating interaction

NASA Astrophysics Data System (ADS)

Mukhin, S. I.; Gnezdilov, N. V.

2018-05-01

We found analytically a first-order quantum phase transition in a Cooper pair box array of N low-capacitance Josephson junctions capacitively coupled to resonant photons in a microwave cavity. The Hamiltonian of the system maps on the extended Dicke Hamiltonian of N spins 1 /2 with infinitely coordinated antiferromagnetic (frustrating) interaction. This interaction arises from the gauge-invariant coupling of the Josephson-junction phases to the vector potential of the resonant photons field. In the N ≫1 semiclassical limit, we found a critical coupling at which the ground state of the system switches to one with a net collective electric dipole moment of the Cooper pair boxes coupled to a super-radiant equilibrium photonic condensate. This phase transition changes from the first to second order if the frustrating interaction is switched off. A self-consistently "rotating" Holstein-Primakoff representation for the Cartesian components of the total superspin is proposed, that enables one to trace both the first- and the second-order quantum phase transitions in the extended and standard Dicke models, respectively.

Chemistry Is Like A...

ERIC Educational Resources Information Center

Licata, Kenneth P.

1988-01-01

Explains the use of constructing and analyzing analogies as a way to enhance student understanding and recollection of scientific concepts. Offers suggestions for topics including energy activation, phases of matter, electron transitions, equilibrium, covalent bonds, wave and particle duality, reaction types, ideal versus real gases, and oxidation…

Geometry induced phase transitions in magnetic spherical shell

NASA Astrophysics Data System (ADS)

Sloika, Mykola I.; Sheka, Denis D.; Kravchuk, Volodymyr P.; Pylypovskyi, Oleksandr V.; Gaididei, Yuri

2017-12-01

Equilibrium magnetization states in spherical shells of a magnetically soft ferromagnet form two out-of-surface vortices with codirectionally magnetized vortex cores at the sphere poles: (i) a whirligig state with the in-surface magnetization oriented along parallels is typical for thick shells; (ii) a three dimensional onion state with the in-surface meridional direction of the magnetization is realized in thin shells. The geometry of spherical shell prohibits an existence of spatially homogeneous magnetization distribution, even in the case of small sample radii. By varying geometrical parameters a continuous phase transition between the whirligig and onion states takes place. The detailed analytical description of the phase diagram is well confirmed by micromagnetic simulations.

Heat capacity and phase equilibria of almandine, Fe3Al2Si3O12

USGS Publications Warehouse

Anovitz, Lawrence M.; Essene, E.J.; Metz, G.W.; Bohlen, S.R.; Westrum, E.F.; Hemingway, B.S.

1993-01-01

The heat capacity of a synthetic almandine, Fe3Al2Si3O12, was measured from 6 to 350 K using equilibrium, intermittent-heating quasi-adiabatic calorimetry and from 420 to 1000 K using differential scanning calorimetry. These measurements yield Cp298 = 342.80 ?? 1.4 J/mol ?? K and S298o = 342.60 J/mol ?? K. Mo??ssbauer characterizations show the almandine to contain less than 2 ?? 1% of the total iron as Fe3+. X-ray diffraction studies of this synthetic almandine yield a = 11.521 ?? 0.001 A?? and V298o = 115.11 +- 0.01 cm3/mol, somewhat smaller than previously reported. The low-temperature Cp data indicate a lambda transition at 8.7 K related to an antiferromagnetic-paramagnetic transition with TN = 7.5 K. Modeling of the lattice contribution to the total entropy suggests the presence of entropy in excess of that attributable to the effects of lattice vibrations and the magnetic transition. This probably arises from a low-temperature electronic transition (Schottky contribution). Combination of the Cp data with existing thermodynamic and phase equilibrium data on almandine yields ??Gf,298o = -4938.3 kJ/mol and ??Hf,298o= -5261.3 kJ/mol for almandine when calculated from the elements. The equilibrium almandine = hercynite + fayalite + quartz limits the upper T P for almandine and is metastably located at ca. 570??C at P = 1 bar, with a dP dT of +17 bars/??C. This agrees well with reversed experiments on almandine stability when they are corrected for magnetite and hercynite solid-solutions. In {norm of matrix}O2-T space, almandine oxidizes near QFM by the reactions almandine + O2 = magnetite + sillimanite + quartz and almandine + 02 = hercynite + magnetite + quartz. With suitable correction for reduced activities of solid phases, these equilibria provide useful oxygen barometers for medium- to high-grade metamorphic rocks. ?? 1993.

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.

Spin-Hall effect and emergent antiferromagnetic phase transition in n-Si

NASA Astrophysics Data System (ADS)

Lou, Paul C.; Kumar, Sandeep

2018-04-01

Spin current experiences minimal dephasing and scattering in Si due to small spin-orbit coupling and spin-lattice interactions is the primary source of spin relaxation. We hypothesize that if the specimen dimension is of the same order as the spin diffusion length then spin polarization will lead to non-equilibrium spin accumulation and emergent phase transition. In n-Si, spin diffusion length has been reported up to 6 μm. The spin accumulation in Si will modify the thermal transport behavior of Si, which can be detected with thermal characterization. In this study, we report observation of spin-Hall effect and emergent antiferromagnetic phase transition behavior using magneto-electro-thermal transport characterization. The freestanding Pd (1 nm)/Ni80Fe20 (75 nm)/MgO (1 nm)/n-Si (2 μm) thin film specimen exhibits a magnetic field dependent thermal transport and spin-Hall magnetoresistance behavior attributed to Rashba effect. An emergent phase transition is discovered using self-heating 3ω method, which shows a diverging behavior at 270 K as a function of temperature similar to a second order phase transition. We propose that spin-Hall effect leads to the spin accumulation and resulting emergent antiferromagnetic phase transition. We propose that the length scale for Rashba effect can be equal to the spin diffusion length and two-dimensional electron gas is not essential for it. The emergent antiferromagnetic phase transition is attributed to the site inversion asymmetry in diamond cubic Si lattice.

Calorimetric study of phase transitions in nanocomposites of quantum dots and a liquid crystal

NASA Astrophysics Data System (ADS)

Kalakonda, P.; Iannacchione, G. S.

2015-06-01

The complex specific heat is measured over a wide temperature range for the liquid crystal (LC) 4-cyano-4-octylbiphenyl (8CB) and cadmium sulfate quantum dots (QDs) composites as a function of QD concentration. The thermal scans were performed under near-equilibrium conditions for all samples having QDs weight percent (φw) from 0 to 3wt% over a wide range of temperature well above and below the two transitions in pure 8CB. Isotropic (I) to nematic (N) and nematic to smectic-A (SmA) phase transitions evolve in character and their transition temperatures offset by (∼2.3 to 2.6 K) lower for all composite samples as compared to that in pure 8CB. The enthalpy change associated with I-N phase transitions shows slightly different behavior on heating and cooling and it also shows crossover behavior at lower and higher QD content. The enthalpy change associated with N-SmA phase transitions is independent of QD loading and thermal treatment. Given the homogeneous and random distribution of QD in these nanocomposites, we interpret that these results as arising that the nematic phase imposes self-assembly on QDs to form one-dimensional arrays leading to QDs and induces net local disordering effect in LC media.

The major volume /density/ of solid oxygen in equilibrium with vapor

NASA Technical Reports Server (NTRS)

Roder, H. M.

1979-01-01

Data from the literature on the molar volume of solid oxygen have been compiled and critically analyzed. A correlated and thermodynamically consistent set of molar volumes, including the volume changes at the various solid phase transitions, is presented. Evidence for the existence of a delta-solid phase is reviewed. Uncertainties in the data and in the recommended set of values are discussed.

Possible existence of two amorphous phases of D-mannitol related by a first-order transition

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

Zhu, Men; Yu, Lian, E-mail: lian.yu@wisc.edu; Wang, Jun-Qiang

2015-06-28

We report that the common polyalcohol D-mannitol may have two amorphous phases related by a first-order transition. Slightly above its glass transition temperature T{sub g} (284 K), the supercooled liquid (SCL) of D-mannitol transforms to a low-energy, apparently amorphous phase with stronger hydrogen bonds. The enthalpy of this so-called Phase X is approximately halfway between those of the known amorphous and crystalline phases, a position low for glass aging and high for crystal polymorphs. Similar to the SCL, Phase X is transparent with broad X-ray diffraction and Raman scattering; upon temperature cycling, it exhibits a glass-transition-like change of heat capacity.more » On fast heating, Phase X transforms back to the SCL near T{sub g} + 50 K, enabling a determination of their equilibrium temperature. The presence of D-sorbitol as a plasticizer enables observation of a first-order transition from the SCL to Phase X entirely in the liquid state (liquid-liquid transition). The transition from D-mannitol’s SCL to Phase X has intriguing similarities with the formation of the glacial phase of triphenyl phosphite (TPP) and the conversion from high-density to low-density amorphous ice, both studied intensely in the context of polyamorphism. All three processes occur near T{sub g} with substantial enthalpy decrease toward the crystalline phases; the processes in water and D-mannitol both strengthen the hydrogen bonds. In contrast to TPP, D-mannitol’s Phase X forms more rapidly and can transform back to the SCL. These features make D-mannitol a valuable new model for understanding polyamorphism.« less

Entrainment in nerve by a ferroelectric model (II): Quasi-periodic oscillation and the phase locking

NASA Astrophysics Data System (ADS)

Shirane, Kotaro; Tokimoto, Takayuki; Kushibe, Hiroyuki

1997-09-01

A nonlinear state equation for membrane excitation can be simplified by Leuchtag's ferroelectric model which is applied to a chemical network theory. A dissipative structure of such a membrane is described by an equilibrium space, η 3 + aη + b = 0, giving a cusp catastrophe, and the membrane is self-organized in the resting state under the condition, a < 0( T < Tc), where η corresponds to the membrane potential, and a and b imply dipole-dipole and dipole-ion interactions of channel proteins embedded in the membrane, respectively. As well known, a specific characteristic of nonlinear electrical phenomena in the membrane is a limit cycle arising through the entrainment by periodical stimuli or chaos. A phase transition between the equilibrium and the non-equilibrium states (a dissipative structure without the resting state) is described by a parameter giving the difference from thermal equilibrium. In this dynamic system, quasi-periodic oscillations which arise in periodic external fields and the phase locking, that is, entrainment, caused by changing I0 at ω ≠ ω n (ω n - the natural frequency of the membrane) are studied with parameters introduced into Zeeman's formulas of ȧ and ḃ.

Thermodynamics, stability and Hawking-Page transition of Kerr black holes from Rényi statistics

NASA Astrophysics Data System (ADS)

Czinner, Viktor G.; Iguchi, Hideo

2017-12-01

Thermodynamics of rotating black holes described by the Rényi formula as equilibrium and zeroth law compatible entropy function is investigated. We show that similarly to the standard Boltzmann approach, isolated Kerr black holes are stable with respect to axisymmetric perturbations in the Rényi model. On the other hand, when the black holes are surrounded by a bath of thermal radiation, slowly rotating black holes can also be in stable equilibrium with the heat bath at a fixed temperature, in contrast to the Boltzmann description. For the question of possible phase transitions in the system, we show that a Hawking-Page transition and a first order small black hole/large black hole transition occur, analogous to the picture of rotating black holes in AdS space. These results confirm the similarity between the Rényi-asymptotically flat and Boltzmann-AdS approaches to black hole thermodynamics in the rotating case as well. We derive the relations between the thermodynamic parameters based on this correspondence.

High-pressure phase transitions of α-quartz under nonhydrostatic dynamic conditions: A reconnaissance study at PETRA III

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

Carl, Eva-Regine; Mansfeld, Ulrich; Liermann, Hanns-Peter

Hypervelocity collisions of solid bodies occur frequently in the solar system and affect rocks by shock waves and dynamic loading. A range of shock metamorphic effects and high-pressure polymorphs in rock-forming minerals are known from meteorites and terrestrial impact craters. In this paper, we investigate the formation of high-pressure polymorphs of α-quartz under dynamic and nonhydrostatic conditions and compare these disequilibrium states with those predicted by phase diagrams derived from static experiments under equilibrium conditions. We create highly dynamic conditions utilizing a mDAC and study the phase transformations in α-quartz in situ by synchrotron powder X-ray diffraction. Phase transitions ofmore » α-quartz are studied at pressures up to 66.1 and different loading rates. At compression rates between 0.14 and 1.96 GPa s -1, experiments reveal that α-quartz is amorphized and partially converted to stishovite between 20.7 GPa and 28.0 GPa. Therefore, coesite is not formed as would be expected from equilibrium conditions. With the increasing compression rate, a slight increase in the transition pressure occurs. The experiments show that dynamic compression causes an instantaneous formation of structures consisting only of SiO 6 octahedra rather than the rearrangement of the SiO 4 tetrahedra to form a coesite. Although shock compression rates are orders of magnitude faster, a similar mechanism could operate in impact events.« less

High-pressure phase transitions of α-quartz under nonhydrostatic dynamic conditions: A reconnaissance study at PETRA III

DOE PAGES

Carl, Eva-Regine; Mansfeld, Ulrich; Liermann, Hanns-Peter; ...

2017-03-27

Hypervelocity collisions of solid bodies occur frequently in the solar system and affect rocks by shock waves and dynamic loading. A range of shock metamorphic effects and high-pressure polymorphs in rock-forming minerals are known from meteorites and terrestrial impact craters. In this paper, we investigate the formation of high-pressure polymorphs of α-quartz under dynamic and nonhydrostatic conditions and compare these disequilibrium states with those predicted by phase diagrams derived from static experiments under equilibrium conditions. We create highly dynamic conditions utilizing a mDAC and study the phase transformations in α-quartz in situ by synchrotron powder X-ray diffraction. Phase transitions ofmore » α-quartz are studied at pressures up to 66.1 and different loading rates. At compression rates between 0.14 and 1.96 GPa s -1, experiments reveal that α-quartz is amorphized and partially converted to stishovite between 20.7 GPa and 28.0 GPa. Therefore, coesite is not formed as would be expected from equilibrium conditions. With the increasing compression rate, a slight increase in the transition pressure occurs. The experiments show that dynamic compression causes an instantaneous formation of structures consisting only of SiO 6 octahedra rather than the rearrangement of the SiO 4 tetrahedra to form a coesite. Although shock compression rates are orders of magnitude faster, a similar mechanism could operate in impact events.« less

Space and time renormalization in phase transition dynamics

DOE PAGES

Francuz, Anna; Dziarmaga, Jacek; Gardas, Bartłomiej; ...

2016-02-18

Here, when a system is driven across a quantum critical point at a constant rate, its evolution must become nonadiabatic as the relaxation time τ diverges at the critical point. According to the Kibble-Zurek mechanism (KZM), the emerging post-transition excited state is characterized by a finite correlation length ξˆ set at the time tˆ=τˆ when the critical slowing down makes it impossible for the system to relax to the equilibrium defined by changing parameters. This observation naturally suggests a dynamical scaling similar to renormalization familiar from the equilibrium critical phenomena. We provide evidence for such KZM-inspired spatiotemporal scaling by investigatingmore » an exact solution of the transverse field quantum Ising chain in the thermodynamic limit.« less

Wetting phenomenon in the liquid-vapor phase coexistence of a partially miscible Lennard-Jones binary mixture

NASA Astrophysics Data System (ADS)

Ramírez-Santiago, Guillermo; Díaz-Herrera, Enrique; Moreno Razo, José A.

2004-03-01

We have carried out extensive equilibrium MD simulations to study wetting phenomena in the liquid-vapor phase coexistence of a partially miscible binary LJ mixture. We find that in the temperature range 0.60 ≤ T^* < 0.80, the system separates forming a liquid A-liquid B interface in coexistence with the vapor phase. At higher temperatures, 0.80 ≤ T^* < 1.25 the liquid phases are wet by the vapor phase. By studying the behavior of the surface tension as a function of temperature we estimate the wetting transition temperature (WTT) to be T^*_w≃ 0.80. The adsorption of molecules at the liquid-liquid interface shows a discontinuity at about T^*≃ 0.79 suggesting that the wetting transition is a first order phase transition. These results are in agreement with some experiments carried out in fluid binary mixtures. In addition, we estimated the consolute temperature to be T^* _cons≃ 1.25. The calculated phase diagram of the mixture suggest the existence of a tricritical point.

A molecular dynamic investigation for shock induced phase transition of water

NASA Astrophysics Data System (ADS)

Mitra, Nilanjan; Neogi, Anupam

2015-06-01

Atomistic equilibrium molecular dynamics (EMD) was carried out to investigate shock induced phase transition of bulk liquid water. Multi-scale shock technique (MSST) was utilized to investigate low (US = 2 . 5km /s) to strong (US = 6 . 5km /s) intensity shock response on an extended flexible three point model up to 100 ns. The thermodynamic pathway of phase transition from liquid water to ice VII was investigated using temporal variation of thermodynamic state variables, power spectrum analyses of O-H bond vibration along with temporal evolution of pair correlation function between O-O, O-H and H-H atoms. Static structure factor along with pair-distribution function extended up to 20 Å was calculated and compared against the ideal ice VII to get information regarding long range ordering. Bragg reflection at different crystal planes were evaluated to investigate percentage of crystallinity of the shocked sample. Specific questions answered in this work involves: What is the exact time frame after the passage of shock at certain intensity in which nucleation of solid phase can be observed? Is it a complete or partial phase transition? Are external nucleators essential for this transformation? What is the percentage of crystallinity of the nucleated phase?

A calorimetric study on the low temperature dynamics of doped ice V and its reversible phase transition to hydrogen ordered ice XIII.

PubMed

Salzmann, Christoph G; Radaelli, Paolo G; Finney, John L; Mayer, Erwin

2008-11-07

Doped ice V samples made from solutions containing 0.01 M HCl (DCl), HF (DF), or KOH (KOD) in H(2)O (D(2)O) were slow-cooled from 250 to 77 K at 0.5 GPa. The effect of the dopant on the hydrogen disorder --> order transition and formation of hydrogen ordered ice XIII was studied by differential scanning calorimetry (DSC) with samples recovered at 77 K. DSC scans of acid-doped samples are consistent with a reversible ice XIII <--> ice V phase transition at ambient pressure, showing an endothermic peak on heating due to the hydrogen ordered ice XIII --> disordered ice V phase transition, and an exothermic peak on subsequent cooling due to the ice V --> ice XIII phase transition. The equilibrium temperature (T(o)) for the ice V <--> ice XIII phase transition is 112 K for both HCl doped H(2)O and DCl doped D(2)O. From the maximal enthalpy change of 250 J mol(-1) on the ice XIII --> ice V phase transition and T(o) of 112 K, the change in configurational entropy for the ice XIII --> ice V transition is calculated as 2.23 J mol(-1) K(-1) which is 66% of the Pauling entropy. For HCl, the most effective dopant, the influence of HCl concentration on the formation of ice XIII was determined: on decreasing the concentration of HCl from 0.01 to 0.001 M, its effectiveness is only slightly lowered. However, further HCl decrease to 0.0001 M drastically lowered its effectiveness. HF (DF) doping is less effective in inducing formation of ice XIII than HCl (DCl) doping. On heating at a rate of 5 K min(-1), kinetic unfreezing starts in pure ice V at approximately 132 K, whereas in acid doped ice XIII it starts at about 105 K due to acceleration of reorientation of water molecules. KOH doping does not lead to formation of hydrogen ordered ice XIII, a result which is consistent with our powder neutron diffraction study (C. G. Salzmann, P. G. Radaelli, A. Hallbrucker, E. Mayer, J. L. Finney, Science, 2006, 311, 1758). We further conjecture whether or not ice XIII has a stable region in the water/ice phase diagram, and on a metastable triple point where ice XIII, ice V and ice II are in equilibrium.

Stability limits and transformation pathways of α-quartz under high pressure

NASA Astrophysics Data System (ADS)

Hu, Q. Y.; Shu, J.-F.; Yang, W. G.; Park, C.; Chen, M. W.; Fujita, T.; Mao, H.-K.; Sheng, H. W.

2017-03-01

Ubiquitous on Earth, α-quartz plays an important role in modern science and technology. However, despite extensive research in the past, the mechanism of the polymorphic transitions of α-quartz at high pressures remains poorly understood. Here, combining in situ single-crystal x-ray diffraction experiment and advanced ab initio modeling, we report two stability limits and competing transition pathways of α-quartz under high pressure. Under near-equilibrium compression conditions at room temperature, α-quartz transits to a new P 2 /c silica phase via a structural intermediate. If the thermally activated transition is kinetically suppressed, the ultimate stability of α-quartz is controlled by its phonon instability and α-quartz collapses into a different crystalline phase. Our studies reveal that pressure-induced solid-state transformation of α-quartz undergoes a succession of structural stability limits, due to thermodynamic and mechanical catastrophes, and exhibits a hierarchy of transition pathways contingent upon kinetic conditions.

Predictions of nucleation theory applied to Ehrenfest thermodynamic transitions

NASA Technical Reports Server (NTRS)

Barker, R. E., Jr.; Campbell, K. W.

1984-01-01

A modified nucleation theory is used to determine a critical nucleus size and a critical activation-energy barrier for second-order Ehrenfest thermodynamic transitions as functions of the degree of undercooling, the interfacial energy, the heat-capacity difference, the specific volume of the transformed phase, and the equilibrium transition temperature. The customary approximations of nucleation theory are avoided by expanding the Gibbs free energy in a Maclaurin series and applying analytical thermodynamic expressions to evaluate the expansion coefficients. Nonlinear correction terms for first-order-transition calculations are derived, and numerical results are presented graphically for water and polystyrene as examples of first-order and quasi-second-order transitions, respectively.

How Accurate Are Transition States from Simulations of Enzymatic Reactions?

PubMed Central

2015-01-01

The rate expression of traditional transition state theory (TST) assumes no recrossing of the transition state (TS) and thermal quasi-equilibrium between the ground state and the TS. Currently, it is not well understood to what extent these assumptions influence the nature of the activated complex obtained in traditional TST-based simulations of processes in the condensed phase in general and in enzymes in particular. Here we scrutinize these assumptions by characterizing the TSs for hydride transfer catalyzed by the enzyme Escherichia coli dihydrofolate reductase obtained using various simulation approaches. Specifically, we compare the TSs obtained with common TST-based methods and a dynamics-based method. Using a recently developed accurate hybrid quantum mechanics/molecular mechanics potential, we find that the TST-based and dynamics-based methods give considerably different TS ensembles. This discrepancy, which could be due equilibrium solvation effects and the nature of the reaction coordinate employed and its motion, raises major questions about how to interpret the TSs determined by common simulation methods. We conclude that further investigation is needed to characterize the impact of various TST assumptions on the TS phase-space ensemble and on the reaction kinetics. PMID:24860275

A Liquid-Liquid Transition in an Undercooled Ti-Zr-Ni Liquid

NASA Technical Reports Server (NTRS)

Lee, G. W.; Gangopadhyay, A. K.; Kelton, K. F.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.

2003-01-01

If crystallization can be avoided, liquids enter a metastable (undercooled) state below their equilibrium liquidus temperatures, TI, finally freezing into a glass below a characteristic temperature called the glass transition temperature, T,. In rare cases, the undercooled liquid may undergo a liquid-liquid phase transition (liquid polymorphism) before entering the glassy state. This has been suggested from experimental studies of HzO and Si4. Such phase transitions have been predicted in some stable liquids, i.e. above TI at atmospheric pressure, for Si02 and BeF;, but these have not been verified experimentally. They have been observed in liquids of P7, Sis and C9, but only under high pressure. All of these transitions are driven by an anomalous density change, i.e. change in local structure, with temperature or pressure. In this letter we present the first experimental evidence for a phase transition in a low viscosity liquid that is not driven by an anomalous density change, but by an approach to a constant configuration state. A maximum in the specific heat at constant pressure, similar to what is normally observed near T,, is reported here for undercooled low viscosity liquids of quasicrystal- forming Ti-Zr-Ni alloys. that includes cooperativity, by incorporating a temperature dependent excitation energy fits the data well, signaling a phase transition.

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.

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.

Information dynamics in living systems: prokaryotes, eukaryotes, and cancer.

PubMed

Frieden, B Roy; Gatenby, Robert A

2011-01-01

Living systems use information and energy to maintain stable entropy while far from thermodynamic equilibrium. The underlying first principles have not been established. We propose that stable entropy in living systems, in the absence of thermodynamic equilibrium, requires an information extremum (maximum or minimum), which is invariant to first order perturbations. Proliferation and death represent key feedback mechanisms that promote stability even in a non-equilibrium state. A system moves to low or high information depending on its energy status, as the benefit of information in maintaining and increasing order is balanced against its energy cost. Prokaryotes, which lack specialized energy-producing organelles (mitochondria), are energy-limited and constrained to an information minimum. Acquisition of mitochondria is viewed as a critical evolutionary step that, by allowing eukaryotes to achieve a sufficiently high energy state, permitted a phase transition to an information maximum. This state, in contrast to the prokaryote minima, allowed evolution of complex, multicellular organisms. A special case is a malignant cell, which is modeled as a phase transition from a maximum to minimum information state. The minimum leads to a predicted power-law governing the in situ growth that is confirmed by studies measuring growth of small breast cancers. We find living systems achieve a stable entropic state by maintaining an extreme level of information. The evolutionary divergence of prokaryotes and eukaryotes resulted from acquisition of specialized energy organelles that allowed transition from information minima to maxima, respectively. Carcinogenesis represents a reverse transition: of an information maximum to minimum. The progressive information loss is evident in accumulating mutations, disordered morphology, and functional decline characteristics of human cancers. The findings suggest energy restriction is a critical first step that triggers the genetic mutations that drive somatic evolution of the malignant phenotype.

New Density Functional Approach for Solid-Liquid-Vapor Transitions in Pure Materials

NASA Astrophysics Data System (ADS)

Kocher, Gabriel; Provatas, Nikolas

2015-04-01

A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most quantitative features to date in PFC modeling of pure substances, and full consistency with thermodynamics in pressure-volume-temperature space is demonstrated. A method to control either the volume or the pressure of the system is also introduced. Nonequilibrium simulations show that 2- and 3-phase growth of solid, vapor, and liquid can be achieved, while our formalism also allows for a full range of pressure-induced transformations. This model opens up a new window for the study of pressure driven interactions of condensed phases with vapor, an experimentally relevant paradigm previously missing from phase field crystal theories.

Optical supercavitation in soft matter.

PubMed

Conti, C; DelRe, E

2010-09-10

We investigate theoretically, numerically, and experimentally nonlinear optical waves in an absorbing out-of-equilibrium colloidal material at the gelification transition. At a sufficiently high optical intensity, absorption is frustrated and light propagates into the medium. The process is mediated by the formation of a matter-shock wave due to optically induced thermodiffusion and largely resembles the mechanism of hydrodynamical supercavitation, as it is accompanied by a dynamic phase-transition region between the beam and the absorbing material.

Optical Supercavitation in Soft Matter

NASA Astrophysics Data System (ADS)

Conti, C.; Delre, E.

2010-09-01

We investigate theoretically, numerically, and experimentally nonlinear optical waves in an absorbing out-of-equilibrium colloidal material at the gelification transition. At a sufficiently high optical intensity, absorption is frustrated and light propagates into the medium. The process is mediated by the formation of a matter-shock wave due to optically induced thermodiffusion and largely resembles the mechanism of hydrodynamical supercavitation, as it is accompanied by a dynamic phase-transition region between the beam and the absorbing material.

Dimerization and conformation-related free energy landscapes of dye-tagged amyloid-β12-28 linked to FRET experiments.

PubMed

Kulesza, Alexander; Daly, Steven; Dugourd, Philippe

2017-04-05

We have investigated the free energy landscape of Aβ-peptide dimer models in connection to gas-phase FRET experiments. We use a FRET-related distance coordinate and one conformation-related coordinate per monomer for accelerated structural exploration with well-tempered metadynamics in solvent and in vacuo. The free energy profiles indicate that FRET under equilibrium conditions should be significantly affected by the de-solvation upon the transfer of ions to the gas-phase. In contrast, a change in the protonation state is found to be less impacting once de-solvated. Comparing F19P and WT alloforms, for which we measure different FRET efficiencies in the gas-phase, we predict only the relevant structural differences in the solution populations, not under gas-phase equilibrium conditions. This finding supports the hypothesis that the gas-phase action-FRET measurement after ESI operates under non-equilibrium conditions, with a memory of the solution conditions - even for the dimer of this relatively short peptide. The structural differences in solution are rationalized in terms of conformational propensities around residue 19, which show a transition to a poly-proline type of pattern upon mutation to F19P - a difference that gets lost in the gas-phase.

Ultrafast evolution and transient phases of a prototype out-of-equilibrium Mott–Hubbard material

DOE PAGES

Lantz, G.; Mansart, B.; Grieger, D.; ...

2017-01-09

Photoexcited strongly correlated materials is attracting growing interest since their rich phase diagram often translates into an equally rich out-of-equilibrium behavior, including non-thermal phases and photoinduced phase transitions. With femtosecond optical pulses, electronic and lattice degrees of freedom can be transiently decoupled, giving the opportunity of stabilizing new states of matter inaccessible by quasi-adiabatic pathways. We present a study of the ultrafast non-equilibrium evolution of the prototype Mott-Hubbard material V 2O 3, which presents a transient non-thermal phase developing immediately after photoexcitation and lasting few picoseconds. For both the insulating and the metallic phase, the formation of the transient configurationmore » is triggered by the excitation of electrons into the bonding a 1g orbital, and is then stabilized by a lattice distortion characterized by a marked hardening of the A 1g coherent phonon. Furthermore, this configuration is in stark contrast with the thermally accessible ones - the A 1g phonon frequency actually softens when heating the material. Our results show the importance of selective electron-lattice interplay for the ultrafast control of material parameters, and are of particular relevance for the optical manipulation of strongly correlated systems, whose electronic and structural properties are often strongly intertwinned.« less

Ultrafast evolution and transient phases of a prototype out-of-equilibrium Mott–Hubbard material

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

Lantz, G.; Mansart, B.; Grieger, D.

Photoexcited strongly correlated materials is attracting growing interest since their rich phase diagram often translates into an equally rich out-of-equilibrium behavior, including non-thermal phases and photoinduced phase transitions. With femtosecond optical pulses, electronic and lattice degrees of freedom can be transiently decoupled, giving the opportunity of stabilizing new states of matter inaccessible by quasi-adiabatic pathways. We present a study of the ultrafast non-equilibrium evolution of the prototype Mott-Hubbard material V 2O 3, which presents a transient non-thermal phase developing immediately after photoexcitation and lasting few picoseconds. For both the insulating and the metallic phase, the formation of the transient configurationmore » is triggered by the excitation of electrons into the bonding a 1g orbital, and is then stabilized by a lattice distortion characterized by a marked hardening of the A 1g coherent phonon. Furthermore, this configuration is in stark contrast with the thermally accessible ones - the A 1g phonon frequency actually softens when heating the material. Our results show the importance of selective electron-lattice interplay for the ultrafast control of material parameters, and are of particular relevance for the optical manipulation of strongly correlated systems, whose electronic and structural properties are often strongly intertwinned.« less

Crystal Structures and Phase Relationships of 2 Polymorphs of 1,4-Diazabicyclo[3.2.2]nonane-4-Carboxylic Acid 4-Bromophenyl Ester Fumarate, A Selective α-7 Nicotinic Receptor Partial Agonist.

PubMed

Robert, Benoît; Perrin, Marc-Antoine; Barrio, Maria; Tamarit, Josep-Lluis; Coquerel, Gérard; Ceolin, René; Rietveld, Ivo B

2016-01-01

Two polymorphs of the 1:1 fumarate salt of 1,4-diazabicyclo[3.2.2]nonane-4-carboxylic acid 4-bromophenyl ester, developed for the treatment of cognitive symptoms of schizophrenia and Alzheimer disease, have been characterized. The 2 crystal structures have been solved, and their phase relationships have been established. The space group of form I is P2₁/c with a unit-cell volume of 1811.6 (5) Å(3) with Z = 4. The crystals of form I were 2-component nonmerohedral twins. The space group of form II is P2₁/n with a unit-cell volume of 1818.6 (3) Å(3) with Z = 4. Relative stabilities have been inferred from experimental and topological P-T diagrams exhibiting an overall enantiotropic relationship between forms I and II although the solid-solid transition has never been observed. The slope of the I-II equilibrium in the P-T diagram is negative, form II is the stable phase below the solid-solid transition temperature of 371 K, and form I exhibits a stable melting equilibrium. The I-II transition temperature has been obtained from the intersection of the sublimation curves of the 2 solid forms. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Phase transitions in a system of hard Y-shaped particles on the triangular lattice

NASA Astrophysics Data System (ADS)

Mandal, Dipanjan; Nath, Trisha; Rajesh, R.

2018-03-01

We study the different phases and the phase transitions in a system of Y-shaped particles, examples of which include immunoglobulin-G and trinaphthylene molecules, on a triangular lattice interacting exclusively through excluded volume interactions. Each particle consists of a central site and three of its six nearest neighbors chosen alternately, such that there are two types of particles which are mirror images of each other. We study the equilibrium properties of the system using grand canonical Monte Carlo simulations that implement an algorithm with cluster moves that is able to equilibrate the system at densities close to full packing. We show that, with increasing density, the system undergoes two entropy-driven phase transitions with two broken-symmetry phases. At low densities, the system is in a disordered phase. As intermediate phases, there is a solidlike sublattice phase in which one type of particle is preferred over the other and the particles preferentially occupy one of four sublattices, thus breaking both particle symmetry as well as translational invariance. At even higher densities, the phase is a columnar phase, where the particle symmetry is restored, and the particles preferentially occupy even or odd rows along one of the three directions. This phase has translational order in only one direction, and breaks rotational invariance. From finite-size scaling, we demonstrate that both the transitions are first order in nature. We also show that the simpler system with only one type of particle undergoes a single discontinuous phase transition from a disordered phase to a solidlike sublattice phase with an increasing density of particles.

An improved lattice Boltzmann scheme for multiphase fluid with multi-range interactions

NASA Astrophysics Data System (ADS)

Maquignon, Nicolas; Duchateau, Julien; Roussel, Gilles; Rousselle, François; Renaud, Christophe

2014-10-01

Modeling of fluids with liquid to gas phase transition has become important for understanding many environmental or industrial processes. Such simulations need new techniques, because traditional solvers are often limited. The Lattice Boltzmann Model (LBM) allows simulate complex fluids, because its mesoscopic nature gives possibility to incorporate additional physics in comparison to usual methods. In this work, an improved lattice Boltzmann model for phase transition flow will be introduced. First, the state of art for Shan & Chen [1] [2] (SC) type of LBM will be reminded. Then, link to real thermodynamics will be established with Maxwell equal areas construction. Convergence to isothermal liquid vapor equilibrium will be shown and discussed. Inclusion of an equation of state for real fluid and better incorporation of force term is presented [4] [5]. Multi-range interactions have been used for SC model [8], but it hasn't been yet applied to real fluid with non-ideal equation of state. In this work, we evaluate this model when it is applied to real liquid-vapor equilibrium. We show that important differences are found for evaluation of gas density. In order to recover thermodynamic consistency, we use a new scheme for calculation of force term, which is a combination of multi range model and numerical weighting used by Gong & Cheng [6] [7]. We show the superiority of our new model by studying convergence to equilibrium values over a large temperature range. We prove that spurious velocities remaining at equilibrium are decreased.

An improved lattice Boltzmann scheme for multiphase fluid with multi-range interactions

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

Maquignon, Nicolas; Duchateau, Julien; Roussel, Gilles

2014-10-06

Modeling of fluids with liquid to gas phase transition has become important for understanding many environmental or industrial processes. Such simulations need new techniques, because traditional solvers are often limited. The Lattice Boltzmann Model (LBM) allows simulate complex fluids, because its mesoscopic nature gives possibility to incorporate additional physics in comparison to usual methods. In this work, an improved lattice Boltzmann model for phase transition flow will be introduced. First, the state of art for Shan and Chen (SC) type of LBM will be reminded. Then, link to real thermodynamics will be established with Maxwell equal areas construction. Convergence tomore » isothermal liquid vapor equilibrium will be shown and discussed. Inclusion of an equation of state for real fluid and better incorporation of force term is presented. Multi-range interactions have been used for SC model, but it hasn't been yet applied to real fluid with non-ideal equation of state. In this work, we evaluate this model when it is applied to real liquid-vapor equilibrium. We show that important differences are found for evaluation of gas density. In order to recover thermodynamic consistency, we use a new scheme for calculation of force term, which is a combination of multi range model and numerical weighting used by Gong and Cheng. We show the superiority of our new model by studying convergence to equilibrium values over a large temperature range. We prove that spurious velocities remaining at equilibrium are decreased.« less

Ultrafast Nanoimaging of the Photoinduced Phase Transition Dynamics in VO2.

PubMed

Dönges, Sven A; Khatib, Omar; O'Callahan, Brian T; Atkin, Joanna M; Park, Jae Hyung; Cobden, David; Raschke, Markus B

2016-05-11

Many phase transitions in correlated matter exhibit spatial inhomogeneities with expected yet unexplored effects on the associated ultrafast dynamics. Here we demonstrate the combination of ultrafast nondegenerate pump-probe spectroscopy with far from equilibrium excitation, and scattering scanning near-field optical microscopy (s-SNOM) for ultrafast nanoimaging. In a femtosecond near-field near-IR (NIR) pump and mid-IR (MIR) probe study, we investigate the photoinduced insulator-to-metal (IMT) transition in nominally homogeneous VO2 microcrystals. With pump fluences as high as 5 mJ/cm(2), we can reach three distinct excitation regimes. We observe a spatial heterogeneity on ∼50-100 nm length scales in the fluence-dependent IMT dynamics ranging from <100 fs to ∼1 ps. These results suggest a high sensitivity of the IMT with respect to small local variations in strain, doping, or defects that are difficult to discern microscopically. We provide a perspective with the distinct requirements and considerations of ultrafast spatiotemporal nanoimaging of phase transitions in quantum materials.

Phase Transitions on Random Lattices: How Random is Topological Disorder?

NASA Astrophysics Data System (ADS)

Barghathi, Hatem; Vojta, Thomas

2015-03-01

We study the effects of topological (connectivity) disorder on phase transitions. We identify a broad class of random lattices whose disorder fluctuations decay much faster with increasing length scale than those of generic random systems, yielding a wandering exponent of ω = (d - 1) / (2 d) in d dimensions. The stability of clean critical points is thus governed by the criterion (d + 1) ν > 2 rather than the usual Harris criterion dν > 2 , making topological disorder less relevant than generic randomness. The Imry-Ma criterion is also modified, allowing first-order transitions to survive in all dimensions d > 1 . These results explain a host of puzzling violations of the original criteria for equilibrium and nonequilibrium phase transitions on random lattices. We discuss applications, and we illustrate our theory by computer simulations of random Voronoi and other lattices. This work was supported by the NSF under Grant Nos. DMR-1205803 and PHYS-1066293. We acknowledge the hospitality of the Aspen Center for Physics.

Universality of phase transition dynamics: topological defects from symmetry breaking

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

Zurek, Wojciech H.; Del Campo, Adolfo

In the course of a non-equilibrium continuous phase transition, the dynamics ceases to be adiabatic in the vicinity of the critical point as a result of the critical slowing down (the divergence of the relaxation time in the neighborhood of the critical point). This enforces a local choice of the broken symmetry and can lead to the formation of topological defects. The Kibble-Zurek mechanism (KZM) was developed to describe the associated nonequilibrium dynamics and to estimate the density of defects as a function of the quench rate through the transition. During recent years, several new experiments investigating formation of defectsmore » in phase transitions induced by a quench both in classical and quantum mechanical systems were carried out. At the same time, some established results were called into question. We review and analyze the Kibble-Zurek mechanism focusing in particular on this surge of activity, and suggest possible directions for further progress.« less

Non-convergent ordering and displacive phase transition in pigeonite: in situ HT XRD study

NASA Astrophysics Data System (ADS)

Cámara, F.; Carpenter, M. A.; Domeneghetti, M. C.; Tazzoli, V.

A natural Ca-rich pigeonite (En47Fs43Wo10), free of augite exsolution products, was studied by in situ high-temperature single-crystal X-ray diffraction. The sample, monoclinic P21/c (a=9.719(7) Å, b=8.947(9) Å, c=5.251(3) Å, β=108.49(5), V=433.0(6) Å3), was annealed up to 1000 °C to induce a phase transition from P21/c to C2/c symmetry. Complete single-crystal X-ray diffraction data collections were carried out in situ at 650, 750, 850 and 950 °C after the crystal had reached equilibrium for the Fe-Mg intracrystalline exchange reaction at each temperature. The variation, with increasing temperature, of lattice parameters, of intensity of hkl reflections with h + k=2n + 1 (which vanish at high temperature) and of some geometrical parameters from structure refinement, showed that the displacive phase transition P21/cC2/c was continuous in character. This contrasts with the first-order character for the HT phase transition in pigeonite containing significantly less calcium.

Experimental Program to Stimulate Competitive Research (EPSCoR)

NASA Technical Reports Server (NTRS)

Dingerson, Michael R.

1997-01-01

Report includes: (1) CLUSTER: "Studies in Macromolecular Behavior in Microgravity Environment": The Role of Protein Oligomers in Protein Crystallization; Phase Separation Phenomena in Microgravity; Traveling Front Polymerizations; Investigating Mechanisms Affecting Phase Transition Response and Changes in Thermal Transport Properties in ER-Fluids under Normal and Microgravity Conditions. (2) CLUSTER: "Computational/Parallel Processing Studies": Flows in Local Chemical Equilibrium; A Computational Method for Solving Very Large Problems; Modeling of Cavitating Flows.

On the P 21/m and Pmmn pathways of the B1 B2 phase transition in NaCl: a quantum-mechanical study

NASA Astrophysics Data System (ADS)

Catti, Michele

2004-06-01

The monoclinic P 21/m and orthorhombic Pmmn (Watanabe et al' s-type) mechanisms of the high-pressure phase transition of NaCl between the B1 (rocksalt, Fm\\overline 3 m ) and B2 (CsCl-like, Pm\\overline 3 m ) cubic phases were investigated by ab initio DFT techniques with all-electron localized basis sets. Enthalpy profiles versus the order parameter were computed at constant pressures of 15, 26.3 (equilibrium) and 35 GPa for each pathway. The monoclinic path shows a lower activation enthalpy at the equilibrium pressure, but at different p values (hysteresis effects) the other mechanism becomes competitive. In the P 21/m case, sharp jumps of structural parameters are observed along the transformation coordinate, which can be explained by a mechanism based on discontinuous sliding of alternating pairs of (100) atomic layers. This accounts also for the predicted formation of a metastable intermediate Cmcm phase with TlI-like structure, similar to that observed experimentally at high pressure in AgCl, and the relations with the KOH structure are discussed, too. On the other hand, along the Pmmn pathway the structural parameters vary quite smoothly, indicating a continuous motion of neighbouring atomic planes within the constraint of the additional mirror symmetry.

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.

Lepton effects on the protoneutron stars with the hadron-quark mixed phase in the Nambu-Jona-Lasinio model

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

Yasutake, Nobutoshi; Kashiwa, Kouji

2009-02-15

We study the structures of hybrid stars with leptons at finite temperature under beta equilibrium. For the quark phase, we use the three flavor Nambu-Jona-Lasinio (NJL) model. For the hadron phase, we adopt the nuclear equation of state (EOS) by Shen et al.. This EOS is in the framework of the relativistic mean field theory including the tree body effects. For the hadron-quark phase transition, we impose the bulk Gibbs construction or the Maxwell construction to take into account uncertainties by finite-size effects. We find that the pure quark phase does not appear in stable star cores in all cases.more » With the phase transition, the maximum masses increase {approx}10% for high lepton fraction. On the contrary, without the transition, they decrease {approx}10%. We also find that, in the NJL model, the lepton fraction is more important for structures of unstable stars than the temperature. This result is important for many astrophysical phenomena such as the core collapse of massive stars.« less

Monotropic polymorphism in a glass-forming metallic alloy

NASA Astrophysics Data System (ADS)

Pogatscher, S.; Leutenegger, D.; Schawe, J. E. K.; Maris, P.; Schäublin, R.; Uggowitzer, P. J.; Löffler, J. F.

2018-06-01

This study investigates the crystallization and phase transition behavior of the amorphous metallic alloy Au70Cu5.5Ag7.5Si17. This alloy has been recently shown to exhibit a transition of a metastable to a more stable crystalline state, occurring via metastable melting under strong non-equilibrium conditions. Such behavior had so far not been observed in other metallic alloys. In this investigation fast differential scanning calorimetry (FDSC) is used to explore crystallization and the solid–liquid–solid transition upon linear heating and during isothermal annealing, as a function of the conditions under which the metastable phase is formed. It is shown that the occurrence of the solid–liquid–solid transformation in FDSC depends on the initial conditions; this is explained by a history-dependent nucleation of the stable crystalline phase. The microstructure was investigated by scanning and transmission electron microscopy and x-ray diffraction. Chemical mapping was performed by energy dispersive x-ray spectrometry. The relationship between the microstructure and the phase transitions observed in FSDC is discussed with respect to the possible kinetic paths of the solid–liquid–solid transition, which is a typical phenomenon in monotropic polymorphism.

Reversible monolayer-to-crystalline phase transition in amphiphilic silsesquioxane at the air-water interface

DOE PAGES

Banerjee, R.; Sanyal, M. K.; Bera, M. K.; ...

2015-02-17

We report on the counter intuitive reversible crystallisation of two-dimensional monolayer of Trisilanolisobutyl Polyhedral Oligomeric SilSesquioxane (TBPOSS) on water surface using synchrotron x-ray scattering measurements. Amphiphilic TBPOSS form rugged monolayers and Grazing Incidence X-ray Scattering (GIXS) measurements reveal that the in-plane inter-particle correlation peaks, characteristic of two-dimensional system, observed before transition is replaced by intense localized spots after transition. The measured x-ray scattering data of the non-equilibrium crystalline phase on the air-water interface could be explained with a model that assumes periodic stacking of the TBPOSS dimers. These crystalline stacking relaxes upon decompression and the TBPOSS layer retains its initialmore » monolayer state. The existence of these crystals in compressed phase is confirmed by atomic force microscopy measurements by lifting the materials on a solid substrate.« less

Volume phase transitions of cholesteric liquid crystalline gels.

PubMed

Matsuyama, Akihiko

2015-05-07

We present a mean field theory to describe anisotropic deformations of a cholesteric elastomer without solvent molecules and a cholesteric liquid crystalline gel immersed in isotropic solvents at a thermal equilibrium state. Based on the neoclassical rubber theory of nematic elastomers, we derive an elastic energy and a twist distortion energy, which are important to determine the shape of a cholesteric elastomer (or gel). We demonstrate that when the elastic energy dominates in the free energy, the cholesteric elastomer causes a spontaneous compression in the pitch axis and elongates along the director on the plane perpendicular to the pitch axis. Our theory can qualitatively describe the experimental results of a cholesteric elastomer. We also predict the first-order volume phase transitions and anisotropic deformations of a gel at the cholesteric-isotropic phase transition temperature. Depending on a chirality of a gel, we find a prolate or oblate shape of cholesteric gels.

Quantum monodromy and quantum phase transitions in floppy molecules

NASA Astrophysics Data System (ADS)

Larese, Danielle

2012-10-01

A simple algebraic Hamiltonian has been used to explore the vibrational and rotational spectra of the skeletal bending modes of HCNO, BrCNO, NCNCS, and other "floppy" (quasi-linear or quasi-bent) molecules. These molecules have large-amplitude, low-energy bending modes and champagne-bottle potential surfaces, making them good candidates for observing quantum phase transitions (QPT). We describe the geometric phase transitions from bent to linear in these and other non-rigid molecules, quantitatively analyzing the spectroscopic signatures of ground state QPT, excited state QPT, and quantum monodromy. The algebraic framework is ideal for this work because of its small calculational effort yet robust results. Although these methods have historically found success with tri-and four-atomic molecules, we now address five-atomic and simple branched molecules such as CH3NCO and GeH3NCO. Extraction of potential functions are completed for several molecules, resulting in predictions of barriers to linearity and equilibrium bond angles.

Water freezing and ice melting

DOE PAGES

Malolepsza, Edyta; Keyes, Tom

2015-10-12

The generalized replica exchange method (gREM) is designed to sample states with coexisting phases and thereby to describe strong first order phase transitions. The isobaric MD version of the gREM is presented and applied to freezing of liquid water, and melting of hexagonal and cubic ice. It is confirmed that coexisting states are well sampled. The statistical temperature as a function of enthalpy, T S(H), is obtained. Hysteresis between freezing and melting is observed and discussed. The entropic analysis of phase transitions is applied and equilibrium transition temperatures, latent heats, and surface tensions are obtained for hexagonal ice↔liquid and cubicmore » ice↔liquid, with excellent agreement with published values. A new method is given to assign water molecules among various symmetry types. As a result, pathways for water freezing, ultimately leading to hexagonal ice, are found to contain intermediate layered structures built from hexagonal and cubic ice.« less

Brain Performance versus Phase Transitions

NASA Astrophysics Data System (ADS)

Torres, Joaquín J.; Marro, J.

2015-07-01

We here illustrate how a well-founded study of the brain may originate in assuming analogies with phase-transition phenomena. Analyzing to what extent a weak signal endures in noisy environments, we identify the underlying mechanisms, and it results a description of how the excitability associated to (non-equilibrium) phase changes and criticality optimizes the processing of the signal. Our setting is a network of integrate-and-fire nodes in which connections are heterogeneous with rapid time-varying intensities mimicking fatigue and potentiation. Emergence then becomes quite robust against wiring topology modification—in fact, we considered from a fully connected network to the Homo sapiens connectome—showing the essential role of synaptic flickering on computations. We also suggest how to experimentally disclose significant changes during actual brain operation.

Kinetics and mechanism of the pressure-induced lamellar order/disorder transition in phosphatidylethanolamine: a time-resolved X-ray diffraction study.

PubMed

Mencke, A P; Caffrey, M

1991-03-05

By using synchrotron radiation, a movie was made of the X-ray scattering pattern from a biological liquid crystal undergoing a phase transition induced by a pressure jump. The system studied includes the fully hydrated phospholipid dihexadecylphosphatidylethanolamine in the lamellar gel (L beta') phase at a temperature of 68 degrees C and a pressure of 9.7 MPa (1400 psig). Following the rapid release of pressure to atmospheric the L beta' phase transforms slowly into the lamellar liquid crystal (L alpha) phase. The pressure perturbation is applied with the intention of producing a sudden phase disequilibrium followed by monitoring the system as it relaxes to its new equilibrium condition. Remarkably, the proportion of sample in the L alpha phase grows linearly with time, taking 37 s to totally consume the L beta' phase. The time dependencies of radius, peak intensity, and width of the powder diffraction ring of the low-angle (001) lamellar reflections were obtained from the movie by image processing. The concept of an "effective pressure" is introduced to account for the temperature variations that accompany the phase transition and to establish that the observed large transit time is indeed intrinsic to the sample and not due to heat exchange with the environment. The reverse transformation, L alpha to L beta', induced by a sudden jump from atmospheric pressure to 9.7 MPa, is complete in less than 13 s. These measurements represent a new approach for studying the kinetics of lipid phase transitions and for gaining insights into the mechanism of the lamellar order/disorder transition.

Kinetic theory for DNA melting with vibrational entropy

NASA Astrophysics Data System (ADS)

Sensale, Sebastian; Peng, Zhangli; Chang, Hsueh-Chia

2017-10-01

By treating DNA as a vibrating nonlinear lattice, an activated kinetic theory for DNA melting is developed to capture the breakage of the hydrogen bonds and subsequent softening of torsional and bending vibration modes. With a coarse-grained lattice model, we identify a key bending mode with GHz frequency that replaces the hydrogen vibration modes as the dominant out-of-phase phonon vibration at the transition state. By associating its bending modulus to a universal in-phase bending vibration modulus at equilibrium, we can hence estimate the entropic change in the out-of-phase vibration from near-equilibrium all-atom simulations. This and estimates of torsional and bending entropy changes lead to the first predictive and sequence-dependent theory with good quantitative agreement with experimental data for the activation energy of melting of short DNA molecules without intermediate hairpin structures.

Visualization of the ultrafast structural phase transitions in warm dense matter

NASA Astrophysics Data System (ADS)

Mo, Mianzhen

2017-10-01

It is still a great challenge to obtain real-time atomistic-scale information on the structural phase transitions that lead to warm dense matter state. Recent advances in ultrafast electron diffraction (UED) techniques have opened up exciting prospects to unravel the mechanisms of solid-liquid phase transitions under these extreme non-equilibrium conditions. Here we report on precise measurements of melt time dependency on laser excitation energy density that resolve for the first time the transition from heterogeneous to homogeneous melting. This transition appears in both polycrystalline and single-crystal gold nanofilms with distinct measurable differences. These results test predictions from molecular-dynamics simulations with different interatomic potential models. These data further deliver accurate structure factor data to large wavenumbers that allow us to constrain electron-ion equilibration constants. Our results demonstrate electron-phonon coupling strength much weaker than DFT calculations, and contrary to previous results, provide evidence for bond softening. This work is supported by DOE Office of Science, Fusion Energy Science under FWP 100182, and the DOE BES Accelerator and Detector R&D program.

A Novel Liquid-Liquid Transition in Undercooled Ti-Zr-Ni Liquids

NASA Technical Reports Server (NTRS)

Lee, G. W.; Gangopadhyay, A. K.; Kelton, K. F.; Bradshaw, R. C.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.

2004-01-01

If crystallization can be avoided, liquids enter a metastable (undercooled) state below their equilibrium liquidus temperatures, T(sub l), finally 'freezing' into a glass below a characteristic temperature called the glass transition temperature, T(sub g). In rare cases, the undercooled liquid may undergo a liquid-liquid phase transition (liquid polymorphism) before entering the glassy state. This has been suggested from experimental studies of H2O and Si. Such phase transitions have been predicted in some stable liquids, ie. above T(sub l) at atmospheric pressure, for SiO2 and BeF2, but these have not been verified experimentally. They have been observed in liquids of P, Si and C, but only under high pressure. In this letter we present the first experimental evidence for a phase transition in a low viscosity metallic liquid that is driven by an approach to a constant entropy configuration state and correlated with a growing icosahedral order in the liquid. A maximum in the specific heat at constant pressure, similar to what is normally observed near T(sub g), is reported for undercooled liquids of quasicrystal-forming Ti-Zr-Ni alloys. A two-state excitation model that includes cooperativity by incorporating a temperature-dependent excitation energy, fits the specific heat data well, signaling a phase transition. An inflection in the liquid density with decreasing temperature instead of a discontinuity indicates that this is not a typical first order phase transition; it could be a weakly first order or higher order transition. While showing many similarities to a glass transition, this liquid-liquid phase transition occurs in a mobile liquid, making it novel.

Observation of a discrete time crystal

NASA Astrophysics Data System (ADS)

Zhang, J.; Hess, P. W.; Kyprianidis, A.; Becker, P.; Lee, A.; Smith, J.; Pagano, G.; Potirniche, I.-D.; Potter, A. C.; Vishwanath, A.; Yao, N. Y.; Monroe, C.

2017-03-01

Spontaneous symmetry breaking is a fundamental concept in many areas of physics, including cosmology, particle physics and condensed matter. An example is the breaking of spatial translational symmetry, which underlies the formation of crystals and the phase transition from liquid to solid. Using the analogy of crystals in space, the breaking of translational symmetry in time and the emergence of a ‘time crystal’ was recently proposed, but was later shown to be forbidden in thermal equilibrium. However, non-equilibrium Floquet systems, which are subject to a periodic drive, can exhibit persistent time correlations at an emergent subharmonic frequency. This new phase of matter has been dubbed a ‘discrete time crystal’. Here we present the experimental observation of a discrete time crystal, in an interacting spin chain of trapped atomic ions. We apply a periodic Hamiltonian to the system under many-body localization conditions, and observe a subharmonic temporal response that is robust to external perturbations. The observation of such a time crystal opens the door to the study of systems with long-range spatio-temporal correlations and novel phases of matter that emerge under intrinsically non-equilibrium conditions.

Observation of a discrete time crystal.

PubMed

Zhang, J; Hess, P W; Kyprianidis, A; Becker, P; Lee, A; Smith, J; Pagano, G; Potirniche, I-D; Potter, A C; Vishwanath, A; Yao, N Y; Monroe, C

2017-03-08

Spontaneous symmetry breaking is a fundamental concept in many areas of physics, including cosmology, particle physics and condensed matter. An example is the breaking of spatial translational symmetry, which underlies the formation of crystals and the phase transition from liquid to solid. Using the analogy of crystals in space, the breaking of translational symmetry in time and the emergence of a 'time crystal' was recently proposed, but was later shown to be forbidden in thermal equilibrium. However, non-equilibrium Floquet systems, which are subject to a periodic drive, can exhibit persistent time correlations at an emergent subharmonic frequency. This new phase of matter has been dubbed a 'discrete time crystal'. Here we present the experimental observation of a discrete time crystal, in an interacting spin chain of trapped atomic ions. We apply a periodic Hamiltonian to the system under many-body localization conditions, and observe a subharmonic temporal response that is robust to external perturbations. The observation of such a time crystal opens the door to the study of systems with long-range spatio-temporal correlations and novel phases of matter that emerge under intrinsically non-equilibrium conditions.

Successive disorder to disorder phase transitions in ionic liquid [HMIM][BF4] under high pressure

NASA Astrophysics Data System (ADS)

Zhu, Xiang; Yuan, Chaosheng; Li, Haining; Zhu, Pinwen; Su, Lei; Yang, Kun; Wu, Jie; Yang, Guoqiang; Liu, Jing

2016-02-01

In situ high-pressure Raman spectroscopy and synchrotron X-ray diffraction have been employed to investigate the phase behavior of ionic liquid, 1-hexyl-3-methylimidazolium tetrafluoroborate ([HMIM][BF4]) under high pressure up to 20 GPa at room temperature. With increasing pressure, some characteristic bands of [HMIM][BF4] disappear, and some characteristic bands of [HMIM][BF4] display non-monotonic pressure-induced frequency shift and non-monotonic variation of full width at half-maximum. Two successive phase transitions at ˜1.7 GPa and 7.3 GPa have been corroborated by the results above. The glass transition pressure (Pg) of [HMIM][BF4] at ˜7.3 GPa has been obtained by ruby R1 line broadening measurements and analysis of synchrotron X-ray diffraction patterns, and its glass transition mechanism is also analyzed in detail. These facts are suggestive of two successive disorder to disorder phase transitions induced by compression, that is, [HMIM][BF4] serves as a superpressurized glass under the pressure above 7.3 GPa, which is similar to the glassy state at low temperature, and a compression-induced liquid to liquid phase transition in [HMIM][BF4] occurs at ˜1.7 GPa. Besides, the conformational equilibrium of the GAAA conformer and AAAA conformer was converted easily in liquid [HMIM][BF4], while it was difficult to be influenced in glassy state.

Resolving Discrepancies in the Measurements of the Interfacial Tension for the CO2 + H2O Mixture by Computer Simulation.

PubMed

Müller, Erich A; Mejía, Andrés

2014-04-03

Literature values regarding the pressure dependence of the interfacial tension of the system of carbon dioxide (CO2) + water (H2O) show an unexplained divergence and scatter at the transition between low-pressure gas-liquid equilibrium and the high-pressure liquid-liquid equilibrium. We employ the Statistical Associating Fluid Theory (SAFT) and canonical molecular dynamics simulations based on the corresponding coarse grained force field to map out the phase diagram of the mixture and the interfacial tension for this system. We showcase how at ambient temperatures a triple point (gas-liquid-liquid) is expected and detail the implications that the appearance of the third phase has on the interfacial tensions of the system.

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

Deformability of adsorbents during adsorption and principles of the thermodynamics of solid-phase systems

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2017-09-01

A microscopic theory of adsorption, based on a discrete continuum lattice gas model for noninert (including deformable) adsorbents that change their lattice parameters during adsorption, is presented. Cases of the complete and partial equilibrium states of the adsorbent are considered. In the former, the adsorbent consists of coexisting solid and vapor phases of adsorbent components, and the adsorbate is a mobile component of the vapor phase with an arbitrary density (up to that of the liquid adsorbate phase). The adsorptive transitioning to the bound state changes the state of the near-surface region of the adsorbent. In the latter, there are no equilibrium components of the adsorbent between the solid and vapor phases. The adsorbent state is shown to be determined by its prehistory, rather than set by chemical potentials of vapor of its components. Relations between the microscopic theory and thermodynamic interpretations are discussed: (1) adsorption on an open surface, (2) two-dimensional stratification of the adsorbate mobile phase on an open homogeneous surface, (3) small microcrystals in vacuum and the gas phase, and (4) adsorption in porous systems.

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.

Dynamical quantum phase transitions in extended transverse Ising models

NASA Astrophysics Data System (ADS)

Bhattacharjee, Sourav; Dutta, Amit

2018-04-01

We study the dynamical quantum phase transitions (DQPTs) manifested in the subsequent unitary dynamics of an extended Ising model with an additional three spin interactions following a sudden quench. Revisiting the equilibrium phase diagram of the model, where different quantum phases are characterized by different winding numbers, we show that in some situations the winding number may not change across a gap closing point in the energy spectrum. Although, usually there exists a one-to-one correspondence between the change in winding number and the number of critical time scales associated with DQPTs, we show that the extended nature of interactions may lead to unusual situations. Importantly, we show that in the limit of the cluster Ising model, three critical modes associated with DQPTs become degenerate, thereby leading to a single critical time scale for a given sector of Fisher zeros.

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

NASA Astrophysics Data System (ADS)

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

2014-02-01

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

Non-Condon equilibrium Fermi’s golden rule electronic transition rate constants via the linearized semiclassical method

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

Sun, Xiang; Geva, Eitan

2016-06-28

In this paper, we test the accuracy of the linearized semiclassical (LSC) expression for the equilibrium Fermi’s golden rule rate constant for electronic transitions in the presence of non-Condon effects. We do so by performing a comparison with the exact quantum-mechanical result for a model where the donor and acceptor potential energy surfaces are parabolic and identical except for shifts in the equilibrium energy and geometry, and the coupling between them is linear in the nuclear coordinates. Since non-Condon effects may or may not give rise to conical intersections, both possibilities are examined by considering: (1) A modified Garg-Onuchic-Ambegaokar modelmore » for charge transfer in the condensed phase, where the donor-acceptor coupling is linear in the primary mode coordinate, and for which non-Condon effects do not give rise to a conical intersection; (2) the linear vibronic coupling model for electronic transitions in gas phase molecules, where non-Condon effects give rise to conical intersections. We also present a comprehensive comparison between the linearized semiclassical expression and a progression of more approximate expressions. The comparison is performed over a wide range of frictions and temperatures for model (1) and over a wide range of temperatures for model (2). The linearized semiclassical method is found to reproduce the exact quantum-mechanical result remarkably well for both models over the entire range of parameters under consideration. In contrast, more approximate expressions are observed to deviate considerably from the exact result in some regions of parameter space.« less

Thermodynamics of water intrusion in nanoporous hydrophobic solids.

PubMed

Cailliez, Fabien; Trzpit, Mickael; Soulard, Michel; Demachy, Isabelle; Boutin, Anne; Patarin, Joël; Fuchs, Alain H

2008-08-28

We report a joint experimental and molecular simulation study of water intrusion in silicalite-1 and ferrerite zeolites. The main conclusion of this study is that water condensation takes place through a genuine first-order phase transition, provided that the interconnected pores structure is 3-dimensional. In the extreme confinement situation (ferrierite zeolite), condensation takes place through a continuous transition, which is explained by a shift of both the first-order transition line and the critical point with increasing confinement. The present findings are at odds with the common belief that conventional phase transitions cannot take place in microporous solids such as zeolites. The most important features of the intrusion/extrusion process can be understood in terms of equilibrium thermodynamics considerations. We believe that these findings are very general for hydrophobic solids, i.e. for both nonwetting as well as wetting water-solid interface systems.

On entropy determination from magnetic and calorimetric experiments in conventional giant magnetocaloric materials

NASA Astrophysics Data System (ADS)

Chen, Jing-Han; Us Saleheen, Ahmad; Adams, Philip W.; Young, David P.; Ali, Naushad; Stadler, Shane

2018-04-01

In this work, we discuss measurement protocols for the determination of the magnetic entropy change associated with first-order magneto-structural transitions from both magnetization and calorimetric experiments. The Cu-doped Ni2MnGa Heusler alloy with a first-order magneto-structural phase transition is used as a case study to illustrate how commonly-used magnetization measurement protocols result in spurious entropy evaluations. Two magnetization measurement protocols which allow for the accurate assessment of the magnetic entropy change across first-order magneto-structural transitions are presented. In addition, calorimetric measurements were performed to validate the results from the magnetization measurements. Self-consistent results between the magnetization and calorimetric measurements were obtained when the non-equilibrium thermodynamic state was carefully handled. Such methods could be applicable to other systems displaying giant magnetocaloric effects caused by first-order phase transitions with magnetic and thermal hysteresis.

Depinning and nonequilibrium dynamic phases of particle assemblies driven over random and ordered substrates: A review

DOE PAGES

Reichhardt, Charles; Olson Reichhardt, Cynthia Jane

2016-12-20

Here, we review the depinning and nonequilibrium phases of collectively interacting particle systems driven over random or periodic substrates. This type of system is relevant to vortices in type-II superconductors, sliding charge density waves, electron crystals, colloids, stripe and pattern forming systems, and skyrmions, and could also have connections to jamming, glassy behaviors, and active matter. These systems are also ideal for exploring the broader issues of characterizing transient and steady state nonequilibrium flow phases as well as nonequilibrium phase transitions between distinct dynamical phases, analogous to phase transitions between different equilibrium states. We discuss the differences between elastic andmore » plastic depinning on random substrates and the different types of nonequilibrium phases which are associated with specific features in the velocity-force curves, fluctuation spectra, scaling relations, and local or global particle ordering. We describe how these quantities can change depending on the dimension, anisotropy, disorder strength, and the presence of hysteresis. Within the moving phase we discuss how there can be a transition from a liquid-like state to dynamically ordered moving crystal, smectic, or nematic states. Systems with periodic or quasiperiodic substrates can have multiple nonequilibrium second or first order transitions in the moving state between chaotic and coherent phases, and can exhibit hysteresis. We also discuss systems with competing repulsive and attractive interactions, which undergo dynamical transitions into stripes and other complex morphologies when driven over random substrates. Throughout this work we highlight open issues and future directions such as absorbing phase transitions, nonequilibrium work relations, inertia, the role of non-dissipative dynamics such as Magnus effects, and how these results could be extended to the broader issues of plasticity in crystals, amorphous solids, and jamming phenomena.« less

Depinning and nonequilibrium dynamic phases of particle assemblies driven over random and ordered substrates: a review

NASA Astrophysics Data System (ADS)

Reichhardt, C.; Olson Reichhardt, C. J.

2017-02-01

We review the depinning and nonequilibrium phases of collectively interacting particle systems driven over random or periodic substrates. This type of system is relevant to vortices in type-II superconductors, sliding charge density waves, electron crystals, colloids, stripe and pattern forming systems, and skyrmions, and could also have connections to jamming, glassy behaviors, and active matter. These systems are also ideal for exploring the broader issues of characterizing transient and steady state nonequilibrium flow phases as well as nonequilibrium phase transitions between distinct dynamical phases, analogous to phase transitions between different equilibrium states. We discuss the differences between elastic and plastic depinning on random substrates and the different types of nonequilibrium phases which are associated with specific features in the velocity-force curves, fluctuation spectra, scaling relations, and local or global particle ordering. We describe how these quantities can change depending on the dimension, anisotropy, disorder strength, and the presence of hysteresis. Within the moving phase we discuss how there can be a transition from a liquid-like state to dynamically ordered moving crystal, smectic, or nematic states. Systems with periodic or quasiperiodic substrates can have multiple nonequilibrium second or first order transitions in the moving state between chaotic and coherent phases, and can exhibit hysteresis. We also discuss systems with competing repulsive and attractive interactions, which undergo dynamical transitions into stripes and other complex morphologies when driven over random substrates. Throughout this work we highlight open issues and future directions such as absorbing phase transitions, nonequilibrium work relations, inertia, the role of non-dissipative dynamics such as Magnus effects, and how these results could be extended to the broader issues of plasticity in crystals, amorphous solids, and jamming phenomena.

Spontaneous and Flow-Driven Interfacial Phase Change: Dynamics of Microemulsion Formation at the Pore Scale.

PubMed

Tagavifar, Mohsen; Xu, Ke; Jang, Sung Hyun; Balhoff, Matthew T; Pope, Gary A

2017-11-14

The dynamic behavior of microemulsion-forming water-oil-amphiphiles mixtures is investigated in a 2.5D micromodel. The equilibrium phase behavior of such mixtures is well-understood in terms of macroscopic phase transitions. However, what is less understood and where experimental data are lacking is the coupling between the phase change and the bulk flow. Herein, we study the flow of an aqueous surfactant solution-oil mixture in porous media and analyze the dependence of phase formation and spatial phase configurations on the bulk flow rate. We find that a microemulsion forms instantaneously as a boundary layer at the initial surface of contact between the surfactant solution and oil. The boundary layer is temporally continuous because of the imposed convection. In addition to the imposed flow, we observe spontaneous pulsed Marangoni flows that drag the microemulsion and surfactant solution into the oil stream, forming large (macro)emulsion droplets. The formation of the microemulsion phase at the interface distinguishes the situation from that of the more common Marangoni flow with only two phases present. Additionally, an emulsion forms via liquid-liquid nucleation or the Ouzo effect (i.e., spontaneous emulsification) at low flow rates and via mechanical mixing at high flow rates. With regard to multiphase flow, contrary to the common belief that the microemulsion is the wetting liquid, we observe that the minor oil phase wets the solid surface. We show that a layered flow pattern is formed because of the out-of-equilibrium phase behavior at high volumetric flow rates (order of 2 m/day) where advection is much faster than the diffusive interfacial mass transfer and transverse mixing, which promote equilibrium behavior. At lower flow rates (order of 30 cm/day), however, the dynamic and equilibrium phase behaviors are well-correlated. These results clearly show that the phase change influences the macroscale flow behavior.

Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation

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

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Mukherjee, D.; Joshi, K. D.

2016-05-23

Ab-initio total energy calculations have been performed in lutetium nitride (LuN) as a function of hydrostatic compression to understand the high pressure behavior of this compound. Our calculations predict a phase transition from ambient rocksalt type structure (B1 phase) to a tetragonal structure (B10 phase) at ~ 240 GPa. The phase transition has been identified as first order in nature with volume discontinuity of ~ 6%. The predicted high pressure phase has been found to be stable up to at least 400 GPa, the maximum pressure up to which calculations have been performed.Further, to substantiate the results of static lattice calculations analysismore » of lattice dynamic stability of B1 and B10 phase has been carried out at different pressures. Apart from this, we have analyzed the lattice dynamic stability CsCl type (B2) phase around the 240 GPa, the pressure reported for B1 to B2 transition in previous all-electron calculations by Gupta et al. 2013. We find that the B2 structure is lattice dynamically unstable at this pressure and remains unstable up to ~ 400 GPa, ruling out the possibility of B1 to B2 phase transition at least up to ~ 400 GPa. Further, the theoretically determined equation of state has been utilized to derive various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus of B1 phase at ambient conditions.« less

Equilibrium sampling by reweighting nonequilibrium simulation trajectories

NASA Astrophysics Data System (ADS)

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

2016-03-01

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

Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

PubMed

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

2016-03-01

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

Thermodynamic Model Formulations for Inhomogeneous Solids with Application to Non-isothermal Phase Field Modelling

NASA Astrophysics Data System (ADS)

Gladkov, Svyatoslav; Kochmann, Julian; Reese, Stefanie; Hütter, Markus; Svendsen, Bob

2016-04-01

The purpose of the current work is the comparison of thermodynamic model formulations for chemically and structurally inhomogeneous solids at finite deformation based on "standard" non-equilibrium thermodynamics [SNET: e. g. S. de Groot and P. Mazur, Non-equilibrium Thermodynamics, North Holland, 1962] and the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) [H. C. Öttinger, Beyond Equilibrium Thermodynamics, Wiley Interscience, 2005]. In the process, non-isothermal generalizations of standard isothermal conservative [e. g. J. W. Cahn and J. E. Hilliard, Free energy of a non-uniform system. I. Interfacial energy. J. Chem. Phys. 28 (1958), 258-267] and non-conservative [e. g. S. M. Allen and J. W. Cahn, A macroscopic theory for antiphase boundary motion and its application to antiphase domain coarsening. Acta Metall. 27 (1979), 1085-1095; A. G. Khachaturyan, Theory of Structural Transformations in Solids, Wiley, New York, 1983] diffuse interface or "phase-field" models [e. g. P. C. Hohenberg and B. I. Halperin, Theory of dynamic critical phenomena, Rev. Modern Phys. 49 (1977), 435-479; N. Provatas and K. Elder, Phase Field Methods in Material Science and Engineering, Wiley-VCH, 2010.] for solids are obtained. The current treatment is consistent with, and includes, previous works [e. g. O. Penrose and P. C. Fife, Thermodynamically consistent models of phase-field type for the kinetics of phase transitions, Phys. D 43 (1990), 44-62; O. Penrose and P. C. Fife, On the relation between the standard phase-field model and a "thermodynamically consistent" phase-field model. Phys. D 69 (1993), 107-113] on non-isothermal systems as a special case. In the context of no-flux boundary conditions, the SNET- and GENERIC-based approaches are shown to be completely consistent with each other and result in equivalent temperature evolution relations.

High pressure behaviour of uranium dicarbide (UC{sub 2}): Ab-initio study

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

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Mukherjee, D.; Joshi, K. D.

2016-08-28

The structural stability of uranium dicarbide has been examined under hydrostatic compression employing evolutionary structure search algorithm implemented in the universal structure predictor: evolutionary Xtallography (USPEX) code in conjunction with ab-initio electronic band structure calculation method. The ab-initio total energy calculations involved for this purpose have been carried out within both generalized gradient approximations (GGA) and GGA + U approximations. Our calculations under GGA approximation predict the high pressure structural sequence of tetragonal → monoclinic → orthorhombic for this material with transition pressures of ∼8 GPa and 42 GPa, respectively. The same transition sequence is predicted by calculations within GGA + U also with transition pressuresmore » placed at ∼24 GPa and ∼50 GPa, respectively. Further, on the basis of comparison of zero pressure equilibrium volume and equation of state with available experimental data, we find that GGA + U approximation with U = 2.5 eV describes this material better than the simple GGA approximation. The theoretically predicted high pressure structural phase transitions are in disagreement with the only high experimental study by Dancausse et al. [J. Alloys. Compd. 191, 309 (1993)] on this compound which reports a tetragonal to hexagonal phase transition at a pressure of ∼17.6 GPa. Interestingly, during lowest enthalpy structure search using USPEX, we do not see any hexagonal phase to be closer to the predicted monoclinic phase even within 0.2 eV/f. unit. More experiments with varying carbon contents in UC{sub 2} sample are required to resolve this discrepancy. The existence of these high pressure phases predicted by static lattice calculations has been further substantiated by analyzing the elastic and lattice dynamic stability of these structures in the pressure regimes of their structural stability. Additionally, various thermo-physical quantities such as equilibrium volume, bulk modulus, Debye temperature, thermal expansion coefficient, Gruneisen parameter, and heat capacity at ambient conditions have been determined from these calculations and compared with the available experimental data.« less

Non-equilibrium theory of arrested spinodal decomposition

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

Olais-Govea, José Manuel; López-Flores, Leticia; Medina-Noyola, Magdaleno

The non-equilibrium self-consistent generalized Langevin equation theory of irreversible relaxation [P. E. Ramŕez-González and M. Medina-Noyola, Phys. Rev. E 82, 061503 (2010); 82, 061504 (2010)] is applied to the description of the non-equilibrium processes involved in the spinodal decomposition of suddenly and deeply quenched simple liquids. For model liquids with hard-sphere plus attractive (Yukawa or square well) pair potential, the theory predicts that the spinodal curve, besides being the threshold of the thermodynamic stability of homogeneous states, is also the borderline between the regions of ergodic and non-ergodic homogeneous states. It also predicts that the high-density liquid-glass transition line, whosemore » high-temperature limit corresponds to the well-known hard-sphere glass transition, at lower temperature intersects the spinodal curve and continues inside the spinodal region as a glass-glass transition line. Within the region bounded from below by this low-temperature glass-glass transition and from above by the spinodal dynamic arrest line, we can recognize two distinct domains with qualitatively different temperature dependence of various physical properties. We interpret these two domains as corresponding to full gas-liquid phase separation conditions and to the formation of physical gels by arrested spinodal decomposition. The resulting theoretical scenario is consistent with the corresponding experimental observations in a specific colloidal model system.« less

Polyelectrolyte hydrogel instabilities in ionic solutions

NASA Astrophysics Data System (ADS)

English, Anthony E.; Tanaka, Toyoichi; Edelman, Elazer R.

1996-12-01

The phase behavior of polyelectrolyte hydrogels has been examined as a function of relative charge composition, bath salt concentration, and solvent quality. Nonlinear swelling instabilities of 2-hydroxyethyl methacrylate (HEMA) and methacrylic acid (MAAc) copolymer hydrogels manifested themselves as discontinuous first order swelling transitions as a function of bath salt concentration. A modified Flory-Huggins model was used to describe the regions of instability when bath salt concentration and solvent quality are considered as control variables. The role of ion dissociation equilibrium in the change from local or smooth transitions to nonlocal or discontinuous swelling transitions is illustrated within the framework of our model.

Collapse of superconductivity in cuprates via ultrafast quenching of phase coherence

DOE PAGES

Boschini, F.; da Silva Neto, E. H.; Razzoli, E.; ...

2018-04-02

The possibility of driving phase transitions in low-density condensates through the loss of phase coherence alone has far-reaching implications for the study of quantum phases of matter. This has inspired the development of tools to control and explore the collective properties of condensate phases via phase fluctuations. Electrically gated oxide interfaces, ultracold Fermi atoms and cuprate superconductors, which are characterized by an intrinsically small phase stiffness, are paradigmatic examples where these tools are having a dramatic impact. In this study, we use light pulses shorter than the internal thermalization time to drive and probe the phase fragility of the Bimore » 2Sr 2CaCu 2O 8+δ cuprate superconductor, completely melting the superconducting condensate without affecting the pairing strength. The resulting ultrafast dynamics of phase fluctuations and charge excitations are captured and disentangled by time-resolved photoemission spectroscopy. This work demonstrates the dominant role of phase coherence in the superconductor-to-normal state phase transition and offers a benchmark for non-equilibrium spectroscopic investigations of the cuprate phase diagram.« less

Collapse of superconductivity in cuprates via ultrafast quenching of phase coherence

NASA Astrophysics Data System (ADS)

Boschini, F.; da Silva Neto, E. H.; Razzoli, E.; Zonno, M.; Peli, S.; Day, R. P.; Michiardi, M.; Schneider, M.; Zwartsenberg, B.; Nigge, P.; Zhong, R. D.; Schneeloch, J.; Gu, G. D.; Zhdanovich, S.; Mills, A. K.; Levy, G.; Jones, D. J.; Giannetti, C.; Damascelli, A.

2018-05-01

The possibility of driving phase transitions in low-density condensates through the loss of phase coherence alone has far-reaching implications for the study of quantum phases of matter. This has inspired the development of tools to control and explore the collective properties of condensate phases via phase fluctuations. Electrically gated oxide interfaces1,2, ultracold Fermi atoms3,4 and cuprate superconductors5,6, which are characterized by an intrinsically small phase stiffness, are paradigmatic examples where these tools are having a dramatic impact. Here we use light pulses shorter than the internal thermalization time to drive and probe the phase fragility of the Bi2Sr2CaCu2O8+δ cuprate superconductor, completely melting the superconducting condensate without affecting the pairing strength. The resulting ultrafast dynamics of phase fluctuations and charge excitations are captured and disentangled by time-resolved photoemission spectroscopy. This work demonstrates the dominant role of phase coherence in the superconductor-to-normal state phase transition and offers a benchmark for non-equilibrium spectroscopic investigations of the cuprate phase diagram.

Collapse of superconductivity in cuprates via ultrafast quenching of phase coherence

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

Boschini, F.; da Silva Neto, E. H.; Razzoli, E.

The possibility of driving phase transitions in low-density condensates through the loss of phase coherence alone has far-reaching implications for the study of quantum phases of matter. This has inspired the development of tools to control and explore the collective properties of condensate phases via phase fluctuations. Electrically gated oxide interfaces, ultracold Fermi atoms and cuprate superconductors, which are characterized by an intrinsically small phase stiffness, are paradigmatic examples where these tools are having a dramatic impact. In this study, we use light pulses shorter than the internal thermalization time to drive and probe the phase fragility of the Bimore » 2Sr 2CaCu 2O 8+δ cuprate superconductor, completely melting the superconducting condensate without affecting the pairing strength. The resulting ultrafast dynamics of phase fluctuations and charge excitations are captured and disentangled by time-resolved photoemission spectroscopy. This work demonstrates the dominant role of phase coherence in the superconductor-to-normal state phase transition and offers a benchmark for non-equilibrium spectroscopic investigations of the cuprate phase diagram.« less

Nonequilibrium phase transitions of sheared colloidal microphases: Results from dynamical density functional theory

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Roth, Roland

2018-06-01

By means of classical density functional theory and its dynamical extension, we consider a colloidal fluid with spherically symmetric competing interactions, which are well known to exhibit a rich bulk phase behavior. This includes complex three-dimensional periodically ordered cluster phases such as lamellae, two-dimensional hexagonally packed cylinders, gyroid structures, or spherical micelles. While the bulk phase behavior has been studied extensively in earlier work, in this paper we focus on such structures confined between planar repulsive walls under shear flow. For sufficiently high shear rates, we observe that microphase separation can become fully suppressed. For lower shear rates, however, we find that, e.g., the gyroid structure undergoes a kinetic phase transition to a hexagonally packed cylindrical phase, which is found experimentally and theoretically in amphiphilic block copolymer systems. As such, besides the known similarities between the latter and colloidal systems regarding the equilibrium phase behavior, our work reveals further intriguing nonequilibrium relations between copolymer melts and colloidal fluids with competing interactions.

Phase transitions in local equation-of-state approximation and anomalies of spatial charge profiles in non-uniform plasma

NASA Astrophysics Data System (ADS)

Chigvintsev, A. Yu; Zorina, I. G.; Noginova, L. Yu; Iosilevskiy, I. L.

2018-01-01

Impressive appearance of discontinuities in equilibrium spatial charge profiles in non-uniform Coulomb systems is under discussions in wide number of thermoelectrostatics problems. Such discontinuities are considered as peculiar micro-level manifestation of phase transitions and intrinsic macro-level non-ideality effects in local equation of state (EOS), which should be used for description of non-ideal ionic subsystem in frames of local-density (or “pseudofluid”, or “jellium” etc) approximation. Such discontinuities were discussed already by the authors for electronic subsystems. Special emphasis is made in present paper on the mentioned above non-ideality effects in non-uniform ionic subsystems, such as micro-ions profile within screening “cloud” around macro-ion in complex (dusty, colloid etc) plasmas, equilibrium charge profile in ionic traps or (and) in the neighborhood vicinity of “charged wall” etc). Multiphase EOS for simplified ionic model of classical charged hard spheres on uniformly compressible electrostatic compensating background was constructed and several illustrative examples of discussed discontinuous ionic profiles were calculated.

A pseudo-equilibrium thermodynamic model of information processing in nonlinear brain dynamics.

PubMed

Freeman, Walter J

2008-01-01

Computational models of brain dynamics fall short of performance in speed and robustness of pattern recognition in detecting minute but highly significant pattern fragments. A novel model employs the properties of thermodynamic systems operating far from equilibrium, which is analyzed by linearization near adaptive operating points using root locus techniques. Such systems construct order by dissipating energy. Reinforcement learning of conditioned stimuli creates a landscape of attractors and their basins in each sensory cortex by forming nerve cell assemblies in cortical connectivity. Retrieval of a selected category of stored knowledge is by a phase transition that is induced by a conditioned stimulus, and that leads to pattern self-organization. Near self-regulated criticality the cortical background activity displays aperiodic null spikes at which analytic amplitude nears zero, and which constitute a form of Rayleigh noise. Phase transitions in recognition and recall are initiated at null spikes in the presence of an input signal, owing to the high signal-to-noise ratio that facilitates capture of cortex by an attractor, even by very weak activity that is typically evoked by a conditioned stimulus.

Probing equilibrium by nonequilibrium dynamics: Aging in Co/Cr superlattices

NASA Astrophysics Data System (ADS)

Binek, Christian

2013-03-01

Magnetic aging phenomena are investigated in a structurally ordered Co/Cr superlattice through measurements of magnetization relaxation, magnetic susceptibility, and hysteresis at various temperatures above and below the onset of collective magnetic order. We take advantage of the fact that controlled growth of magnetic multilayer thin films via molecular beam epitaxy allows tailoring the intra and inter-layer exchange interaction and thus enables tuning of magnetic properties including the spin-fluctuation spectra. Tailored nanoscale periodicity in Co/Cr multilayers creates mesoscopic spatial magnetic correlations with slow relaxation dynamics when quenching the system into a nonequilibrium state. Magnetization relaxation in weakly correlated spin systems depends on the microscopic spin-flip time of about 10 ns and is therefore a fast process. The spin correlations in our Co/Cr superlattice bring the magnetization dynamics to experimentally better accessible time scales of seconds or hours. In contrast to spin-glasses, where slow dynamics due to disorder and frustration is a well-known phenomenon, we tune and increase relaxation times in ordered structures. This is achieved by increasing spin-spin correlation between mesoscopically correlated regions rather than individual atomic spins, a concept with some similarity to block spin renormalization. Magnetization transients are measured after exposing the Co/Cr heterostructure to a magnetic set field for various waiting times. Scaling analysis reveals an asymptotic power-law behavior in accordance with a full aging scenario. The temperature dependence of the relaxation exponent shows pronounced anomalies at the equilibrium phase transitions of the antiferromagnetic superstructure and the ferromagnetic to paramagnetic transition of the Co layers. The latter leaves only weak fingerprints in the equilibrium magnetic behavior but gives rise to a prominent change in nonequilibrium properties. Our findings suggest that scaling analysis of nonequilibrium data can serve as a probe for weak equilibrium phase transitions. Financial support by NRI, and NSF through EPSCoR, and MRSEC 0820521 is greatly acknowledged.

Universal far-from-equilibrium dynamics of a holographic superconductor.

PubMed

Sonner, Julian; Del Campo, Adolfo; Zurek, Wojciech H

2015-06-23

Symmetry-breaking phase transitions are an example of non-equilibrium processes that require real-time treatment, a major challenge in strongly coupled systems without long-lived quasiparticles. Holographic duality provides such an approach by mapping strongly coupled field theories in D dimensions into weakly coupled quantum gravity in D+1 anti-de Sitter spacetime. Here we use holographic duality to study the formation of topological defects-winding numbers-in the course of a superconducting transition in a strongly coupled theory in a 1D ring. When the system undergoes the transition on a given quench time, the condensate builds up with a delay that can be deduced using the Kibble-Zurek mechanism from the quench time and the universality class of the theory, as determined from the quasinormal mode spectrum of the dual model. Typical winding numbers deposited in the ring exhibit a universal fractional power law dependence on the quench time, also predicted by the Kibble-Zurek Mechanism.

[Critical phenomena, phase equilibria, and the temperature and structural optimum of homeostasis, as revealed by a model system water-biopolymer-electrolyte].

PubMed

Rozhkov, S P

2005-01-01

Equations of spinodal and two quasispinodals corresponding to critical and supercritical phase transitions leading to a rise of different dynamic structures of solution in the phase diagram of a model system water-biopolymer-electrolyte were obtained. The section of the phase diagram was considered where there exists the probability of quasi-equilibrium monomer-cluster and the principle of water-ion homeostasis is realized. Based on these results, a possible mechanism of origination of unspecific adaptation reactions of a biomolecular system at the stage of chemical evolution was suggested.

Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

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

Baldsiefen, Tim; Cangi, Attila; Eich, F. G.

Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

DOE PAGES

Baldsiefen, Tim; Cangi, Attila; Eich, F. G.; ...

2017-12-18

Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

Nematic-like stable glasses without equilibrium liquid crystal phases

DOE Data Explorer

Gomez, Jaritza [Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Gujral, Ankit [Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Huang, Chengbin [School of Pharmacy, University of Wisconsin-Madison, 777 Highland Avenue, Madison, Wisconsin 53705-2222, USA; Bishop, Camille [Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Yu, Lian [School of Pharmacy, University of Wisconsin-Madison, 777 Highland Avenue, Madison, Wisconsin 53705-2222, USA; Ediger, Mark [Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA

2017-02-01

We report the thermal and structural properties of glasses of posaconazole, a rod-like molecule, prepared using physical vapor deposition (PVD). PVD glasses of posaconazole can show substantial molecular orientation depending upon the choice of substrate temperature, Tsubstrate, during deposition.Ellipsometry and IR measurements indicate that glasses prepared at Tsubstrate very near the glass transition temperature (Tg) are highly ordered. For these posaconazole glasses, the orientation order parameter is similar to that observed in macroscopically aligned nematic liquid crystals, indicating that the molecules are mostly parallel to one another and perpendicular to the interface. To our knowledge, these are the most anisotropic glasses ever prepared by PVD from a molecule that does not form equilibrium liquid crystal phases. These results are consistent with a previously proposed mechanism in which molecular orientation in PVD glasses is inherited from the orientation present at the free surface of the equilibrium liquid. This mechanism suggests that molecular orientation at the surface of the equilibrium liquid of posaconazole is nematic-like. Posaconazole glasses can show very high kinetic stability; the isothermal transformation of a 400 nm glass into the supercooled liquid occurs via a propagating front that originates at the free surface and requires ~105 times the structural relaxation time of the liquid (τα). We also studied the kinetic stability of PVD glasses of itraconazole, which is a structurally similar molecule with equilibrium liquid crystal phases. While itraconazole glasses can be even more anisotropic than posaconazole glasses, they exhibit lower kinetic stability.

Glassiness versus Order in Densely Frustrated Josephson Arrays

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

Gupta, P.; Teitel, S.; Gingras, M.J.

1998-01-01

We carry out extensive Monte Carlo simulations of the Coulomb gas dual to the uniformly frustrated two-dimensional XY model, for a sequence of frustrations f converging to the irrational (3{minus}{radical}(5))/ 2. We find in these systems a sharp first order equilibrium phase transition to an ordered vortex structure at a T{sub c} which varies only slightly with f . This ordered vortex structure remains, in general, phase incoherent until a lower vortex pinning transition T{sub p}(f) that varies with f. We argue that the glassy behaviors reported for this model in earlier simulations are dynamic effects. {copyright} {ital 1997} {italmore » The American Physical Society}« less

Preparation and mechanical characterization of a PNIPA hydrogel composite.

PubMed

Liu, Kaifeng; Ovaert, Timothy C; Mason, James J

2008-04-01

A poly (N-isopropylacrylamide) (PNIPA) hydrogel was synthesized by free radical polymerization and reinforced with a polyurethane foam to make a hydrogel composite. The temperature dependence of the elastic modulus of the PNIPA hydrogel and the composite due to volume phase transition was found using a uniaxial compression test, and the swelling property was investigated using an equilibrium swelling ratio experiment. The gel composite preserves the ability to undergo the volume phase transition and its elastic modulus has strong temperature dependence. The temperature dependence of the elastic modulus and swelling ratio of the gel composite were compared to the PNIPA hydrogel. Not surprisingly, the modulus and swelling ratio of the composite were less dramatic than in the gel.

A path integral approach to the full Dicke model with dipole-dipole interaction

NASA Astrophysics Data System (ADS)

Aparicio Alcalde, M.; Stephany, J.; Svaiter, N. F.

2011-12-01

We consider the full Dicke spin-boson model composed by a single bosonic mode and an ensemble of N identical two-level atoms with different couplings for the resonant and anti-resonant interaction terms, and incorporate a dipole-dipole interaction between the atoms. Assuming that the system is in thermal equilibrium with a reservoir at temperature β-1, we compute the free energy in the thermodynamic limit N → ∞ in the saddle-point approximation to the path integral and determine the critical temperature for the super-radiant phase transition. In the zero temperature limit, we recover the critical coupling of the quantum phase transition, presented in the literature.

Many-Body Localization and Thermalization in Quantum Statistical Mechanics

NASA Astrophysics Data System (ADS)

Nandkishore, Rahul; Huse, David A.

2015-03-01

We review some recent developments in the statistical mechanics of isolated quantum systems. We provide a brief introduction to quantum thermalization, paying particular attention to the eigenstate thermalization hypothesis (ETH) and the resulting single-eigenstate statistical mechanics. We then focus on a class of systems that fail to quantum thermalize and whose eigenstates violate the ETH: These are the many-body Anderson-localized systems; their long-time properties are not captured by the conventional ensembles of quantum statistical mechanics. These systems can forever locally remember information about their local initial conditions and are thus of interest for possibilities of storing quantum information. We discuss key features of many-body localization (MBL) and review a phenomenology of the MBL phase. Single-eigenstate statistical mechanics within the MBL phase reveal dynamically stable ordered phases, and phase transitions among them, that are invisible to equilibrium statistical mechanics and can occur at high energy and low spatial dimensionality, where equilibrium ordering is forbidden.

Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy

PubMed Central

He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao-Qing; Zhu, Yimei; Gan, Hong; Mo, Yifei; Stach, Eric A.; Murray, Christopher B.; Su, Dong

2016-01-01

Spinel transition metal oxides are important electrode materials for lithium-ion batteries, whose lithiation undergoes a two-step reaction, whereby intercalation and conversion occur in a sequential manner. These two reactions are known to have distinct reaction dynamics, but it is unclear how their kinetics affects the overall electrochemical response. Here we explore the lithiation of nanosized magnetite by employing a strain-sensitive, bright-field scanning transmission electron microscopy approach. This method allows direct, real-time, high-resolution visualization of how lithiation proceeds along specific reaction pathways. We find that the initial intercalation process follows a two-phase reaction sequence, whereas further lithiation leads to the coexistence of three distinct phases within single nanoparticles, which has not been previously reported to the best of our knowledge. We use phase-field theory to model and describe these non-equilibrium reaction pathways, and to directly correlate the observed phase evolution with the battery's discharge performance. PMID:27157119

Mg2+ ion effect on conformational equilibrium of poly A . 2 poly U and poly A poly U in aqueous solutions.

PubMed

Sorokin, Victor A; Valeev, Vladimir A; Gladchenko, Galina O; Degtiar, Marina V; Karachevtsev, Victor A; Blagoi, Yuri P

2003-01-15

Differential UV spectroscopy and thermal denaturation were used to study the Mg(2+) ion effect on the conformational equilibrium in poly A.2 poly U (A2U) and poly A . poly U (AU) solutions at low (0.01 M Na(+)) and high (0.1 M Na(+)) ionic strengths. Four complete phase diagrams were obtained for Mg(2+)-polynucleotide complexes in ranges of temperatures 20-96 degrees C and concentrations (10(-5)-10(-2)) M Mg(2+). Three of them have a 'critical' point at which the type of the conformational transition changes. The value of the 'critical' concentration ([Mg(t)(2+)](cr)=(4.5+/-1.0) x 10(-5) M) is nearly independent of the initial conformation of polynucleotides (AU, A2U) and of Na(+) contents in the solution. Such a value is observed for Ni(2+) ions too. The phase diagram of the (A2U+Mg(2+)) complex with 0.01 M Na(+) has no 'critical' point: temperatures of (3-->2) and (2-->1) transitions increase in the whole Mg(2+) range. In (AU+Mg(2+)) phase diagram at 0.01 M Na(+) the temperature interval in which triple helices are formed and destroyed is several times larger than at 0.1 M Na(+). Using the ligand theory, a qualitative thermodynamic analysis of the phase diagrams was performed.

Depletion forces drive polymer-like self-assembly in vibrofluidized granular materials†

PubMed Central

Nossal, Ralph

2011-01-01

Ranging from nano- to granular-scales, control of particle assembly can be achieved by limiting the available free space, for example by increasing the concentration of particles (“crowding”) or through their restriction to 2D environments. It is unclear, however, if self-assembly principles governing thermally-equilibrated molecules can also apply to mechanically-excited macroscopic particles in non-equilibrium steady-state. Here we show that low densities of vibrofluidized steel rods, when crowded by high densities of spheres and confined to quasi-2D planes, can self-assemble into linear polymer-like structures. Our 2D Monte Carlo simulations show similar finite sized aggregates in thermally equilibrated binary mixtures. Using theory and simulations, we demonstrate how depletion interactions create oriented “binding” forces between rigid rods to form these “living polymers.” Unlike rod-sphere mixtures in 3D that can demonstrate well-defined equilibrium phases, our mixtures confined to 2D lack these transitions because lower dimensionality favors the formation of linear aggregates, thus suppressing a true phase transition. The qualitative and quantitative agreement between equilibrium and granular patterning for these mixtures suggests that entropy maximization is the determining driving force for bundling. Furthermore, this study uncovers a previously unknown patterning behavior at both the granular and nanoscales, and may provide insights into the role of crowding at interfaces in molecular assembly. PMID:22039392

Thermodynamics of phase-separating nanoalloys: Single particles and particle assemblies

NASA Astrophysics Data System (ADS)

Fèvre, Mathieu; Le Bouar, Yann; Finel, Alphonse

2018-05-01

The aim of this paper is to investigate the consequences of finite-size effects on the thermodynamics of nanoparticle assemblies and isolated particles. We consider a binary phase-separating alloy with a negligible atomic size mismatch, and equilibrium states are computed using off-lattice Monte Carlo simulations in several thermodynamic ensembles. First, a semi-grand-canonical ensemble is used to describe infinite assemblies of particles with the same size. When decreasing the particle size, we obtain a significant decrease of the solid/liquid transition temperatures as well as a growing asymmetry of the solid-state miscibility gap related to surface segregation effects. Second, a canonical ensemble is used to analyze the thermodynamic equilibrium of finite monodisperse particle assemblies. Using a general thermodynamic formulation, we show that a particle assembly may split into two subassemblies of identical particles. Moreover, if the overall average canonical concentration belongs to a discrete spectrum, the subassembly concentrations are equal to the semi-grand-canonical equilibrium ones. We also show that the equilibrium of a particle assembly with a prescribed size distribution combines a size effect and the fact that a given particle size assembly can adopt two configurations. Finally, we have considered the thermodynamics of an isolated particle to analyze whether a phase separation can be defined within a particle. When studying rather large nanoparticles, we found that the region in which a two-phase domain can be identified inside a particle is well below the bulk phase diagram, but the concentration of the homogeneous core remains very close to the bulk solubility limit.

Prediction of Thermodynamic Equilibrium Temperature of Cu-Based Shape-Memory Smart Materials

NASA Astrophysics Data System (ADS)

Eskİl, Murat; Aldaş, Kemal; Özkul, İskender

2015-01-01

The thermodynamic equilibrium temperature ( T 0) is an important factor in the austenite and martensitic phases. In this study, the effects of alloying elements and heat treatments on T 0 temperature were investigated using Genetic Programming (GP) which has become one of the tools used in the study of condensed matter. Due to the changes in T 0, it is possible to analyze the changes in the entropy of the phase transitions. The data patterns of the GP formulation are based on well-established experimental results from the literature. The results of the GP-based formulation were compared with experimental results and found to be reliable with a very high correlation ( R 2 = 0.965 for training and R 2 = 0.952 for testing).

Dissipative exciton transfer in donor-bridge-acceptor systems: numerical renormalization group calculation of equilibrium properties.

PubMed

Tornow, Sabine; Tong, Ning-Hua; Bulla, Ralf

2006-07-05

We present a detailed model study of exciton transfer processes in donor-bridge-acceptor (DBA) systems. Using a model which includes the intermolecular Coulomb interaction and the coupling to a dissipative environment we calculate the phase diagram, the absorption spectrum as well as dynamic equilibrium properties with the numerical renormalization group. This method is non-perturbative and therefore allows one to cover the full parameter space, especially the case when the intermolecular Coulomb interaction is of the same order as the coupling to the environment and perturbation theory cannot be applied. For DBA systems with up to six sites we found a transition to the localized phase (self-trapping) depending on the coupling to the dissipative environment. We discuss various criteria which favour delocalized exciton transfer.

How should we understand non-equilibrium many-body steady states?

NASA Astrophysics Data System (ADS)

Maghrebi, Mohammad; Gorshkov, Alexey

: Many-body systems with both coherent dynamics and dissipation constitute a rich class of models which are nevertheless much less explored than their dissipationless counterparts. The advent of numerous experimental platforms that simulate such dynamics poses an immediate challenge to systematically understand and classify these models. In particular, nontrivial many-body states emerge as steady states under non-equilibrium dynamics. In this talk, I use a field-theoretic approach based on the Keldysh formalism to study nonequilibrium phases and phase transitions in such models. I show that an effective temperature generically emerges as a result of dissipation, and the universal behavior including the dynamics near the steady state is described by a thermodynamic universality class. In the end, I will also discuss possibilities that go beyond the paradigm of an effective thermodynamic behavior.

A chemical model for the interstellar medium in galaxies

NASA Astrophysics Data System (ADS)

Bovino, S.; Grassi, T.; Capelo, Pedro R.; Schleicher, D. R. G.; Banerjee, R.

2016-05-01

Aims: We present and test chemical models for three-dimensional hydrodynamical simulations of galaxies. We explore the effect of changing key parameters such as metallicity, radiation, and non-equilibrium versus equilibrium metal cooling approximations on the transition between the gas phases in the interstellar medium. Methods: The microphysics was modelled by employing the public chemistry package KROME, and the chemical networks were tested to work in a wide range of densities and temperatures. We describe a simple H/He network following the formation of H2 and a more sophisticated network that includes metals. Photochemistry, thermal processes, and different prescriptions for the H2 catalysis on dust are presented and tested within a one-zone framework. The resulting network is made publicly available on the KROME webpage. Results: We find that employing an accurate treatment of the dust-related processes induces a faster HI-H2 transition. In addition, we show when the equilibrium assumption for metal cooling holds and how a non-equilibrium approach affects the thermal evolution of the gas and the HII-HI transition. Conclusions: These models can be employed in any hydrodynamical code via an interface to KROME and can be applied to different problems including isolated galaxies, cosmological simulations of galaxy formation and evolution, supernova explosions in molecular clouds, and the modelling of star-forming regions. The metal network can be used for a comparison with observational data of CII 158 μm emission both for high-redshift and for local galaxies.

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.

Can xenon in water inhibit ice growth? Molecular dynamics of phase transitions in water-Xe system.

PubMed

Artyukhov, Vasilii I; Pulver, Alexander Yu; Peregudov, Alex; Artyuhov, Igor

2014-07-21

Motivated by recent experiments showing the promise of noble gases as cryoprotectants, we perform molecular dynamics modeling of phase transitions in water with xenon under cooling. We follow the structure and dynamics of xenon water solution as a function of temperature. Homogeneous nucleation of clathrate hydrate phase is observed and characterized. As the temperature is further reduced we observe hints of dissociation of clathrate due to stronger hydrophobic hydration, pointing towards a possible instability of clathrate at cryogenic temperatures and conversion to an amorphous phase comprised of "xenon + hydration shell" Xe·(H2O)21.5 clusters. Simulations of ice-xenon solution interface in equilibrium and during ice growth reveal the effects of xenon on the ice-liquid interface, where adsorbed xenon causes roughening of ice surface but does not preferentially form clathrate. These results provide evidence against the ice-blocker mechanism of xenon cryoprotection.

Nonequilibrium optical control of dynamical states in superconducting nanowire circuits.

PubMed

Madan, Ivan; Buh, Jože; Baranov, Vladimir V; Kabanov, Viktor V; Mrzel, Aleš; Mihailovic, Dragan

2018-03-01

Optical control of states exhibiting macroscopic phase coherence in condensed matter systems opens intriguing possibilities for materials and device engineering, including optically controlled qubits and photoinduced superconductivity. Metastable states, which in bulk materials are often associated with the formation of topological defects, are of more practical interest. Scaling to nanosize leads to reduced dimensionality, fundamentally changing the system's properties. In one-dimensional superconducting nanowires, vortices that are present in three-dimensional systems are replaced by fluctuating topological defects of the phase. These drastically change the dynamical behavior of the superconductor and introduce dynamical periodic long-range ordered states when the current is driven through the wire. We report the control and manipulation of transitions between different dynamically stable states in superconducting δ 3 -MoN nanowire circuits by ultrashort laser pulses. Not only can the transitions between different dynamically stable states be precisely controlled by light, but we also discovered new photoinduced hidden states that cannot be reached under near-equilibrium conditions, created while laser photoexcited quasi-particles are outside the equilibrium condition. The observed switching behavior can be understood in terms of dynamical stabilization of various spatiotemporal periodic trajectories of the order parameter in the superconductor nanowire, providing means for the optical control of the superconducting phase with subpicosecond control of timing.

Nonequilibrium optical control of dynamical states in superconducting nanowire circuits

PubMed Central

Madan, Ivan; Baranov, Vladimir V.

2018-01-01

Optical control of states exhibiting macroscopic phase coherence in condensed matter systems opens intriguing possibilities for materials and device engineering, including optically controlled qubits and photoinduced superconductivity. Metastable states, which in bulk materials are often associated with the formation of topological defects, are of more practical interest. Scaling to nanosize leads to reduced dimensionality, fundamentally changing the system’s properties. In one-dimensional superconducting nanowires, vortices that are present in three-dimensional systems are replaced by fluctuating topological defects of the phase. These drastically change the dynamical behavior of the superconductor and introduce dynamical periodic long-range ordered states when the current is driven through the wire. We report the control and manipulation of transitions between different dynamically stable states in superconducting δ3-MoN nanowire circuits by ultrashort laser pulses. Not only can the transitions between different dynamically stable states be precisely controlled by light, but we also discovered new photoinduced hidden states that cannot be reached under near-equilibrium conditions, created while laser photoexcited quasi-particles are outside the equilibrium condition. The observed switching behavior can be understood in terms of dynamical stabilization of various spatiotemporal periodic trajectories of the order parameter in the superconductor nanowire, providing means for the optical control of the superconducting phase with subpicosecond control of timing. PMID:29670935

Non-equilibrium hydrogen ionization in 2D simulations of the solar atmosphere

NASA Astrophysics Data System (ADS)

Leenaarts, J.; Carlsson, M.; Hansteen, V.; Rutten, R. J.

2007-10-01

Context: The ionization of hydrogen in the solar chromosphere and transition region does not obey LTE or instantaneous statistical equilibrium because the timescale is long compared with important hydrodynamical timescales, especially of magneto-acoustic shocks. Since the pressure, temperature, and electron density depend sensitively on hydrogen ionization, numerical simulation of the solar atmosphere requires non-equilibrium treatment of all pertinent hydrogen transitions. The same holds for any diagnostic application employing hydrogen lines. Aims: To demonstrate the importance and to quantify the effects of non-equilibrium hydrogen ionization, both on the dynamical structure of the solar atmosphere and on hydrogen line formation, in particular Hα. Methods: We implement an algorithm to compute non-equilibrium hydrogen ionization and its coupling into the MHD equations within an existing radiation MHD code, and perform a two-dimensional simulation of the solar atmosphere from the convection zone to the corona. Results: Analysis of the simulation results and comparison to a companion simulation assuming LTE shows that: a) non-equilibrium computation delivers much smaller variations of the chromospheric hydrogen ionization than for LTE. The ionization is smaller within shocks but subsequently remains high in the cool intershock phases. As a result, the chromospheric temperature variations are much larger than for LTE because in non-equilibrium, hydrogen ionization is a less effective internal energy buffer. The actual shock temperatures are therefore higher and the intershock temperatures lower. b) The chromospheric populations of the hydrogen n = 2 level, which governs the opacity of Hα, are coupled to the ion populations. They are set by the high temperature in shocks and subsequently remain high in the cool intershock phases. c) The temperature structure and the hydrogen level populations differ much between the chromosphere above photospheric magnetic elements and above quiet internetwork. d) The hydrogen n = 2 population and column density are persistently high in dynamic fibrils, suggesting that these obtain their visibility from being optically thick in Hα also at low temperature. Movie and Appendix A are only available in electronic form at http://www.aanda.org

Surface thermodynamic analysis of fluid confined in a cone and comparison with the sphere-plate and plate-plate geometries.

PubMed

Zargarzadeh, Leila; Elliott, Janet A W

2013-10-22

The behavior of pure fluid confined in a cone is investigated using thermodynamic stability analysis. Four situations are explained on the basis of the initial confined phase (liquid/vapor) and its pressure (above/below the saturation pressure). Thermodynamic stability analysis (a plot of the free energy of the system versus the size of the new potential phase) reveals whether the phase transition is possible and, if so, the number and type (unstable/metastable/stable) of equilibrium states in each of these situations. Moreover we investigated the effect of the equilibrium contact angle and the cone angle (equivalent to the confinement's surface separation distance) on the free energy (potential equilibrium states). The results are then compared to our previous study of pure fluid confined in the gap between a sphere and a flat plate and the gap between two flat plates.1 Confined fluid behavior of the four possible situations (for these three geometries) can be explained in a unified framework under two categories based on only the meniscus shape (concave/convex). For systems with bulk-phase pressure imposed by a reservoir, the stable coexistence of pure liquid and vapor is possible only when the meniscus is concave.

Cumulants and large deviations of the current through non-equilibrium steady states

NASA Astrophysics Data System (ADS)

Bodineau, Thierry; Derrida, Bernard

2007-06-01

Using a generalisation of detailed balance for systems maintained out of equilibrium by contact with 2 reservoirs at unequal temperatures or at unequal densities, one can recover the fluctuation theorem for the large deviation function of the current. For large diffusive systems, we show how the large deviation function of the current can be computed using a simple additivity principle. The validity of this additivity principle and the occurrence of phase transitions are discussed in the framework of the macroscopic fluctuation theory. To cite this article: T. Bodineau, B. Derrida, C. R. Physique 8 (2007).

Supermode-density-wave-polariton condensation with a Bose–Einstein condensate in a multimode cavity

PubMed Central

Kollár, Alicia J.; Papageorge, Alexander T.; Vaidya, Varun D.; Guo, Yudan; Keeling, Jonathan; Lev, Benjamin L.

2017-01-01

Phase transitions, where observable properties of a many-body system change discontinuously, can occur in both open and closed systems. By placing cold atoms in optical cavities and inducing strong coupling between light and excitations of the atoms, one can experimentally study phase transitions of open quantum systems. Here we observe and study a non-equilibrium phase transition, the condensation of supermode-density-wave polaritons. These polaritons are formed from a superposition of cavity photon eigenmodes (a supermode), coupled to atomic density waves of a quantum gas. As the cavity supports multiple photon spatial modes and because the light–matter coupling can be comparable to the energy splitting of these modes, the composition of the supermode polariton is changed by the light–matter coupling on condensation. By demonstrating the ability to observe and understand density-wave-polariton condensation in the few-mode-degenerate cavity regime, our results show the potential to study similar questions in fully multimode cavities. PMID:28211455

Thermochemical Properties of the 1-Ethyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid under Conditions of Equilibrium with Atmospheric Moisture

NASA Astrophysics Data System (ADS)

Ramenskaya, L. M.; Grishina, E. P.; Kudryakova, N. O.

2018-01-01

Thermochemical properties of the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ionic liquid [EMim]NTf2 containing moisture absorbed from the atmosphere (0.242 wt %) are investigated. The phase behavior and thermal stability relative to salt dried in vacuum are studied by means of thermogravimetry and differential scanning calorimetry at different heating and cooling rates. The glass transition, crystallization, and melting temperatures, the enthalpies of phase transitions, and the changes in heat capacity during the formation of glass are determined. It is established that the absorbed water crystallizes at a temperature of around -40.6°C and has virtually no effect on the thermal stability and phase behavior of the salt. Rapid cooling results in the ionic liquid transitioning into the glass state at -91.7 °C and the formation of three mesophases with different melting temperatures; one crystalline modification that melts at a temperature of -19.3°C forms upon slow cooling.

An Algebraic Method for Exploring Quantum Monodromy and Quantum Phase Transitions in Non-Rigid Molecules

NASA Astrophysics Data System (ADS)

Larese, D.; Iachello, F.

2011-06-01

A simple algebraic Hamiltonian has been used to explore the vibrational and rotational spectra of the skeletal bending modes of HCNO, BrCNO, NCNCS, and other ``floppy`` (quasi-linear or quasi-bent) molecules. These molecules have large-amplitude, low-energy bending modes and champagne-bottle potential surfaces, making them good candidates for observing quantum phase transitions (QPT). We describe the geometric phase transitions from bent to linear in these and other non-rigid molecules, quantitatively analysing the spectroscopy signatures of ground state QPT, excited state QPT, and quantum monodromy.The algebraic framework is ideal for this work because of its small calculational effort yet robust results. Although these methods have historically found success with tri- and four-atomic molecules, we now address five-atomic and simple branched molecules such as CH_3NCO and GeH_3NCO. Extraction of potential functions is completed for several molecules, resulting in predictions of barriers to linearity and equilibrium bond angles.

Statistical mechanics of complex economies

NASA Astrophysics Data System (ADS)

Bardoscia, Marco; Livan, Giacomo; Marsili, Matteo

2017-04-01

In the pursuit of ever increasing efficiency and growth, our economies have evolved to remarkable degrees of complexity, with nested production processes feeding each other in order to create products of greater sophistication from less sophisticated ones, down to raw materials. The engine of such an expansion have been competitive markets that, according to general equilibrium theory (GET), achieve efficient allocations under specific conditions. We study large random economies within the GET framework, as templates of complex economies, and we find that a non-trivial phase transition occurs: the economy freezes in a state where all production processes collapse when either the number of primary goods or the number of available technologies fall below a critical threshold. As in other examples of phase transitions in large random systems, this is an unintended consequence of the growth in complexity. Our findings suggest that the Industrial Revolution can be regarded as a sharp transition between different phases, but also imply that well developed economies can collapse if too many intermediate goods are introduced.

Stochastic many-particle model for LFP electrodes

NASA Astrophysics Data System (ADS)

Guhlke, Clemens; Gajewski, Paul; Maurelli, Mario; Friz, Peter K.; Dreyer, Wolfgang

2018-02-01

In the framework of non-equilibrium thermodynamics, we derive a new model for many-particle electrodes. The model is applied to LiFePO4 (LFP) electrodes consisting of many LFP particles of nanometer size. The phase transition from a lithium-poor to a lithium-rich phase within LFP electrodes is controlled by both different particle sizes and surface fluctuations leading to a system of stochastic differential equations. An explicit relation between battery voltage and current controlled by the thermodynamic state variables is derived. This voltage-current relation reveals that in thin LFP electrodes lithium intercalation from the particle surfaces into the LFP particles is the principal rate-limiting process. There are only two constant kinetic parameters in the model describing the intercalation rate and the fluctuation strength, respectively. The model correctly predicts several features of LFP electrodes, viz. the phase transition, the observed voltage plateaus, hysteresis and the rate-limiting capacity. Moreover we study the impact of both the particle size distribution and the active surface area on the voltage-charge characteristics of the electrode. Finally we carefully discuss the phase transition for varying charging/discharging rates.

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

NASA Astrophysics Data System (ADS)

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

2013-03-01

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

Toward a theory of the general-anesthetic-induced phase transition of the cerebral cortex. I. A thermodynamics analogy

NASA Astrophysics Data System (ADS)

Steyn-Ross, Moira L.; Steyn-Ross, D. A.; Sleigh, J. W.; Wilcocks, Lara C.

2001-07-01

In a recent paper the authors developed a stochastic model for the response of the cerebral cortex to a general anesthetic agent. The model predicted that there would be an anesthetic-induced phase change at the point of transition into unconsciousness, manifested as a divergence in the electroencephalogram spectral power, and a change in spectral energy distribution from being relatively broadband in the conscious state to being strongly biased towards much lower frequencies in the unconscious state. Both predictions have been verified in recent clinical measurements. In the present paper we extend the model by calculating the equilibrium distribution function for the cortex, allowing us to establish a correspondence between the cortical phase transition and the more familiar thermodynamic phase transitions. This correspondence is achieved by first identifying a cortical free energy function, then by postulating that there exists an inverse relationship between an anesthetic effect and a quantity we define as cortical excitability, which plays a role analogous to temperature in thermodynamic phase transitions. We follow standard thermodynamic theory to compute a cortical entropy and a cortical ``heat capacity,'' and we investigate how these will vary with anesthetic concentration. The significant result is the prediction that the entropy will decrease discontinuously at the moment of induction into unconsciousness, concomitant with a release of ``latent heat'' which should manifest as a divergence in the analogous heat capacity. There is clear clinical evidence of heat capacity divergence in historical anesthetic-effect measurements performed in 1977 by Stullken et al. [Anesthesiology 46, 28 (1977)]. The discontinuous step change in cortical entropy suggests that the cortical phase transition is analogous to a first-order thermodynamic transition in which the comatose-quiescent state is strongly ordered, while the active cortical state is relatively disordered.

Shape transition of endotaxial islands growth from kinetically constrained to equilibrium regimes

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

Li, Zhi-Peng, E-mail: LI.Zhipeng@nims.go.jp; Global Research Center for Environment and Energy based on Nanomaterials Science, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044; Tok, Engsoon

2013-09-01

Graphical abstract: - Highlights: • All Fe{sub 13}Ge{sub 8} islands will grow into Ge(0 0 1) substrate at temperatures from 350 to 675 °C. • Shape transition occurred from kinetically constrained to equilibrium regime. • All endotaxial islands can be clarified into two types. • The mechanisms of endotaxial growth and shape transition have been rationalized. - Abstract: A comprehensive study of Fe grown on Ge(0 0 1) substrates has been conducted at elevated temperatures, ranging from 350 to 675 °C. All iron germinide islands, with the same Fe{sub 13}Ge{sub 8} phase, grow into the Ge substrate with the samemore » epitaxial relationship. Shape transition occurs from small square islands (low temperatures), to elongated orthogonal islands or orthogonal nanowires (intermediate temperatures), and then finally to large square orthogonal islands (high temperatures). According to both transmission electron microscopy (TEM) and atomic force microscopy (AFM) investigations, all islands can be defined as either type-I or type-II. Type-I islands usually form at kinetically constrained growth regimes, like truncated pyramids. Type-II islands usually appear at equilibrium growth regimes forming a dome-like shape. Based on a simple semi-quantitative model, type-II islands have a lower total energy per volume than type-I, which is considered as the dominant mechanism for this type of shape transition. Moreover, this study not only elucidates details of endotaxial growth in the Fe–Ge system, but also suggests the possibility of controlled fabrication of temperature-dependent nanostructures, especially in materials with dissimilar crystal structures.« less

The role of zonal flows and predator–prey oscillations in triggering the formation of edge and core transport barriers

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

Schmitz, Lothar; Zeng, Lei; Rhodes, Terry L.

2014-04-24

Here, we present direct evidence of low frequency, radially sheared, turbulence-driven flows (zonal flows (ZFs)) triggering edge transport barrier formation preceding the L- to H-mode transition via periodic turbulence suppression in limit-cycle oscillations (LCOs), consistent with predator–prey dynamics. The final transition to edge-localized mode-free H-mode occurs after the equilibrium E × B flow shear increases due to ion pressure profile evolution. ZFs are also observed to initiate formation of an electron internal transport barrier (ITB) at the q = 2 rational surface via local suppression of electron-scale turbulence. Multi-channel Doppler backscattering (DBS) has revealed the radial structure of the ZF-induced shear layer and the E × B shearing rate, ω E×B, in both barrier types. During edge barrier formation, the shearing rate lags the turbulence envelope during the LCO by 90°, transitioning to anti-correlation (180°) when the equilibrium shear dominates the turbulence-driven flow shear due to the increasing edge pressure gradient. The time-dependent flow shear and the turbulence envelope are anti-correlated (180° out of phase) in the electron ITB. LCOs with time-reversed evolution dynamics (transitioning from an equilibrium-flow dominated to a ZF-dominated state) have also been observed during the H–L back-transition and are potentially of interest for controlled ramp-down of the plasma stored energy and pressure (normalized to the poloidal magnetic field)more » $$\\beta_{\\theta} =2\\mu_{0} n{( {T_{{\\rm e}} +T_{{\\rm i}}})}/{B_{\\theta}^{2}}$$ in ITER.« less

The role of zonal flows and predator-prey oscillations in triggering the formation of edge and core transport barriers

NASA Astrophysics Data System (ADS)

Schmitz, L.; Zeng, L.; Rhodes, T. L.; Hillesheim, J. C.; Peebles, W. A.; Groebner, R. J.; Burrell, K. H.; McKee, G. R.; Yan, Z.; Tynan, G. R.; Diamond, P. H.; Boedo, J. A.; Doyle, E. J.; Grierson, B. A.; Chrystal, C.; Austin, M. E.; Solomon, W. M.; Wang, G.

2014-07-01

We present direct evidence of low frequency, radially sheared, turbulence-driven flows (zonal flows (ZFs)) triggering edge transport barrier formation preceding the L- to H-mode transition via periodic turbulence suppression in limit-cycle oscillations (LCOs), consistent with predator-prey dynamics. The final transition to edge-localized mode-free H-mode occurs after the equilibrium E × B flow shear increases due to ion pressure profile evolution. ZFs are also observed to initiate formation of an electron internal transport barrier (ITB) at the q = 2 rational surface via local suppression of electron-scale turbulence. Multi-channel Doppler backscattering (DBS) has revealed the radial structure of the ZF-induced shear layer and the E × B shearing rate, ωE×B, in both barrier types. During edge barrier formation, the shearing rate lags the turbulence envelope during the LCO by 90°, transitioning to anti-correlation (180°) when the equilibrium shear dominates the turbulence-driven flow shear due to the increasing edge pressure gradient. The time-dependent flow shear and the turbulence envelope are anti-correlated (180° out of phase) in the electron ITB. LCOs with time-reversed evolution dynamics (transitioning from an equilibrium-flow dominated to a ZF-dominated state) have also been observed during the H-L back-transition and are potentially of interest for controlled ramp-down of the plasma stored energy and pressure (normalized to the poloidal magnetic field) \\beta_{\\theta} =2\\mu_{0} n{( {T_{e} +T_{i}})}/{B_{\\theta}^{2}} in ITER.

Critical phase transitions during ablation of atrial fibrillation

NASA Astrophysics Data System (ADS)

Iravanian, Shahriar; Langberg, Jonathan J.

2017-09-01

Atrial fibrillation (AF) is the most common sustained cardiac arrhythmia with significant morbidity and mortality. Pharmacological agents are not very effective in the management of AF. Therefore, ablation procedures have become the mainstay of AF management. The irregular and seemingly chaotic atrial activity in AF is caused by one or more meandering spiral waves. Previously, we have shown the presence of sudden rhythm organization during ablation of persistent AF. We hypothesize that the observed transitions from a disorganized to an organized rhythm is a critical phase transition. Here, we explore this hypothesis by simulating ablation in an anatomically-correct 3D AF model. In 722 out of 2160 simulated ablation, at least one sudden transition from AF to an organized rhythm (flutter) was noted (33%). They were marked by a sudden decrease in the cycle length entropy and increase in the mean cycle length. At the same time, the number of reentrant wavelets decreased from 2.99 ± 0.06 in AF to 1.76 ± 0.05 during flutter, and the correlation length scale increased from 13.3 ± 1.0 mm to 196.5 ± 86.6 mm (both P < 0.0001). These findings are consistent with the hypothesis that transitions from AF to an anatomical flutter behave as phase transitions in complex non-equilibrium dynamical systems with flutter acting as an absorbing state. Clinically, the facilitation of phase transition should be considered a novel mechanism of ablation and may help to design effective ablation strategies.

Phase transitions and structural formation of PEG-PCL-PEG copolymer in the processes of fused deposition 3D printing

NASA Astrophysics Data System (ADS)

Dunaev, A.; Mariyanac, A.; Mironov, A.; Mironova, O.; Popov, V.; Syachina, M.

2018-04-01

In present work the analysis of thermal field distribution and thermal analysis were used to study phase and structural transformations in the block copolymer of polycaprolactone and polyethylene glycol in the process of scaffolds fabrication for tissue engineering using fused deposition modeling. It was shown that the intact polymer has a noticeable thermal history and formed degree of crystallinity which is close to its equilibrium value, while the microstructure of the polymer stays unchanged.

Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development

NASA Astrophysics Data System (ADS)

Tallury, Syamal S.; Mineart, Kenneth P.; Woloszczuk, Sebastian; Williams, David N.; Thompson, Russell B.; Pasquinelli, Melissa A.; Banaszak, Michal; Spontak, Richard J.

2014-09-01

Molecularly asymmetric triblock copolymers progressively grown from a parent diblock copolymer can be used to elucidate the phase and property transformation from diblock to network-forming triblock copolymer. In this study, we use several theoretical formalisms and simulation methods to examine the molecular-level characteristics accompanying this transformation, and show that reported macroscopic-level transitions correspond to the onset of an equilibrium network. Midblock conformational fractions and copolymer morphologies are provided as functions of copolymer composition and temperature.

Hot string soup: Thermodynamics of strings near the Hagedorn transition

NASA Astrophysics Data System (ADS)

Lowe, David A.; Thorlacius, Lárus

1995-01-01

Above the Hagedorn energy density closed fundamental strings form a long string phase. The dynamics of weakly interacting long strings is described by a simple Boltzmann equation which can be solved explicitly for equilibrium distributions. The averge total number of long strings grows logarithmically with total energy in the microcanonical ensemble. This is consistent with calculations of the free single string density of states provided the thermodynamic limit is carefully defined. If the theory contains open strings the long string phase is suppressed.

Atomic Force Microscopy Studies of Functional and Dysfunctional Pulmonary Surfactant Films. I. Micro- and Nanostructures of Functional Pulmonary Surfactant Films and the Effect of SP-A

PubMed Central

Zuo, Yi Y.; Keating, Eleonora; Zhao, Lin; Tadayyon, Seyed M.; Veldhuizen, Ruud A. W.; Petersen, Nils O.; Possmayer, Fred

2008-01-01

Monolayers of a functional pulmonary surfactant (PS) can reach very low surface tensions well below their equilibrium value. The mechanism by which PS monolayers reach such low surface tensions and maintain film stability remains unknown. As shown previously by fluorescence microscopy, phospholipid phase transition and separation seem to be important for the normal biophysical properties of PS. This work studied phospholipid phase transitions and separations in monolayers of bovine lipid extract surfactant using atomic force microscopy. Atomic force microscopy showed phospholipid phase separation on film compression and a monolayer-to-multilayer transition at surface pressure 40–50 mN/m. The tilted-condensed phase consisted of domains not only on the micrometer scale, as detected previously by fluorescence microscopy, but also on the nanometer scale, which is below the resolution limits of conventional optical methods. The nanodomains were embedded uniformly within the liquid-expanded phase. On compression, the microdomains broke up into nanodomains, thereby appearing to contribute to tilted-condensed and liquid-expanded phase remixing. Addition of surfactant protein A altered primarily the nanodomains and promoted the formation of multilayers. We conclude that the nanodomains play a predominant role in affecting the biophysical properties of PS monolayers and the monolayer-to-multilayer transition. PMID:18212010

Time-resolved x-ray diffraction and calorimetric studies at low scan rates

PubMed Central

Yao, Haruhiko; Hatta, Ichiro; Koynova, Rumiana; Tenchov, Boris

1992-01-01

The phase transitions of dipalmitoylphosphatidylethanolamine (DPPE) in excess water have been examined by low-angle time-resolved x-ray diffraction and calorimetry at low scan rates. The lamellar subgel/lamellar liquid-crystalline (Lc → Lα), lamellar gel/lamellar liquid-crystalline (Lβ → Lα), and lamellar liquid-crystalline/lamellar gel (Lα → Lβ) phase transitions proceed via coexistence of the initial and final phases with no detectable intermediates at scan rates 0.1 and 0.5°C/min. At constant temperature within the region of the Lβ → Lα transition the ratio of the two coexisting phases was found to be stable for over 30 min. The state of stable phase coexistence was preceded by a 150-s relaxation taking place at constant temperature after termination of the heating scan in the transition region. While no intermediate structures were present in the coexistence region, a well reproducible multipeak pattern, with at least four prominent heat capacity peaks separated in temperature by 0.4-0.5°C, has been observed in the cooling transition (Lα → Lβ) by calorimetry. The multipeak pattern became distinct with an increase of incubation time in the liquid-crystalline phase. It was also clearly resolved in the x-ray diffraction intensity versus temperature plots recorded at slow cooling rates. These data suggest that the equilibrium state of the Lα phase of hydrated DPPE is represented by a mixture of domains that differ in thermal behavior, but cannot be distinguished structurally by x-ray scattering. Imagesp689-aFIGURE 9 PMID:19431820

DNA unzipping phase diagram calculated via replica theory.

PubMed

Roland, C Brian; Hatch, Kristi Adamson; Prentiss, Mara; Shakhnovich, Eugene I

2009-05-01

We show how single-molecule unzipping experiments can provide strong evidence that the zero-force melting transition of long molecules of natural dsDNA should be classified as a phase transition of the higher-order type (continuous). Toward this end, we study a statistical-mechanics model for the fluctuating structure of a long molecule of dsDNA, and compute the equilibrium phase diagram for the experiment in which the molecule is unzipped under applied force. We consider a perfect-matching dsDNA model, in which the loops are volume-excluding chains with arbitrary loop exponent c . We include stacking interactions, hydrogen bonds, and main-chain entropy. We include sequence heterogeneity at the level of random sequences; in particular, there is no correlation in the base-pairing (bp) energy from one sequence position to the next. We present heuristic arguments to demonstrate that the low-temperature macrostate does not exhibit degenerate ergodicity breaking. We use this claim to understand the results of our replica-theoretic calculation of the equilibrium properties of the system. As a function of temperature, we obtain the minimal force at which the molecule separates completely. This critical-force curve is a line in the temperature-force phase diagram that marks the regions where the molecule exists primarily as a double helix versus the region where the molecule exists as two separate strands. We compare our random-sequence model to magnetic tweezer experiments performed on the 48 502 bp genome of bacteriophage lambda . We find good agreement with the experimental data, which is restricted to temperatures between 24 and 50 degrees C . At higher temperatures, the critical-force curve of our random-sequence model is very different for that of the homogeneous-sequence version of our model. For both sequence models, the critical force falls to zero at the melting temperature T_{c} like |T-T_{c}|;{alpha} . For the homogeneous-sequence model, alpha=1/2 almost exactly, while for the random-sequence model, alpha approximately 0.9 . Importantly, the shape of the critical-force curve is connected, via our theory, to the manner in which the helix fraction falls to zero at T_{c} . The helix fraction is the property that is used to classify the melting transition as a type of phase transition. In our calculation, the shape of the critical-force curve holds strong evidence that the zero-force melting transition of long natural dsDNA should be classified as a higher-order (continuous) phase transition. Specifically, the order is 3rd or greater.

Femtosecond laser pulse induced phase transition of Cr-doped Sb2Te1 films studied with a pump-probe system

NASA Astrophysics Data System (ADS)

Jiang, Minghui; Wang, Qing; Lei, Kai; Wang, Yang; Liu, Bo; Song, Zhitang

2016-10-01

The Femtosecond laser pulse induced phase transition dynamics of Cr-doped Sb2Te1 films was studied by real-time reflectivity measurements with a pump-probe system. It was found that crystallization of the as-deposited CrxSb2Te1 phase-change thin films exhibits a multi-stage process lasting for about 40ns.The time required for the multi-stage process seems to be not related to the contents of Cr element. The durations of the crystallization and amorphization processes are approximately the same. Doping Cr into Sb2Te1 thin film can improve its photo-thermal stability without obvious change in the crystallization rate. Optical images and image intensity cross sections are used to visualize the transformed regions. This work may provide further insight into the phase-change mechanism of CrxSb2Te1 under extra-non-equilibrium conditions and aid to develop new ultrafast phase-change memory materials.

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

Tao, Zhensheng; Zhou, Faran; Han, Tzong-Ru T.

Photoinduced threshold switching processes that lead to bistability and the formation of metastable phases in photoinduced phase transition of VO 2 are elucidated through ultrafast electron diffraction and diffusive scattering techniques with varying excitation wavelengths. We uncover two distinct regimes of the dynamical phase change: a nearly instantaneous crossover into an intermediate state and its decay led by lattice instabilities over 10 ps timescales. The structure of this intermediate state is identified to be monoclinic, but more akin to M 2 rather than M1 based on structure refinements. The extinction of all major monoclinic features within just a few picosecondsmore » at the above-threshold-level (~20%) photoexcitations and the distinct dynamics in diffusive scattering that represents medium-range atomic fluctuations at two photon wavelengths strongly suggest a density-driven and nonthermal pathway for the initial process of the photoinduced phase transition. These results highlight the critical roles of electron correlations and lattice instabilities in driving and controlling phase transformations far from equilibrium.« less

Kinetics of the chiral phase transition in a linear σ model

NASA Astrophysics Data System (ADS)

Wesp, Christian; van Hees, Hendrik; Meistrenko, Alex; Greiner, Carsten

2018-02-01

We study the dynamics of the chiral phase transition in a linear quark-meson σ model using a novel approach based on semiclassical wave-particle duality. The quarks are treated as test particles in a Monte Carlo simulation of elastic collisions and the coupling to the σ meson, which is treated as a classical field, via a kinetic approach motivated by wave-particle duality. The exchange of energy and momentum between particles and fields is described in terms of appropriate Gaussian wave packets. It has been demonstrated that energy-momentum conservation and the principle of detailed balance are fulfilled, and that the dynamics leads to the correct equilibrium limit. First schematic studies of the dynamics of matter produced in heavy-ion collisions are presented.

Non-monotonicity and divergent time scale in Axelrod model dynamics

NASA Astrophysics Data System (ADS)

Vazquez, F.; Redner, S.

2007-04-01

We study the evolution of the Axelrod model for cultural diversity, a prototypical non-equilibrium process that exhibits rich dynamics and a dynamic phase transition between diversity and an inactive state. We consider a simple version of the model in which each individual possesses two features that can assume q possibilities. Within a mean-field description in which each individual has just a few interaction partners, we find a phase transition at a critical value qc between an active, diverse state for q < qc and a frozen state. For q lesssim qc, the density of active links is non-monotonic in time and the asymptotic approach to the steady state is controlled by a time scale that diverges as (q-qc)-1/2.

Clustering and phase transitions on a neutral landscape

NASA Astrophysics Data System (ADS)

Scott, Adam D.; King, Dawn M.; Marić, Nevena; Bahar, Sonya

2013-06-01

Recent computational studies have shown that speciation can occur under neutral conditions, i.e., when the simulated organisms all have identical fitness. These works bear comparison with mathematical studies of clustering on neutral landscapes in the context of branching and coalescing random walks. Here, we show that sympatric clustering/speciation can occur on a neutral landscape whose dimensions specify only the simulated organisms’ phenotypes. We demonstrate that clustering occurs not only in the case of assortative mating, but also in the case of asexual fission; it is not observed in the control case of random mating. We find that the population size and the number of clusters undergo a second-order non-equilibrium phase transition as the maximum mutation size is varied.

Single-Photon-Triggered Quantum Phase Transition

NASA Astrophysics Data System (ADS)

Lü, Xin-You; Zheng, Li-Li; Zhu, Gui-Lei; Wu, Ying

2018-06-01

We propose a hybrid quantum model combining cavity QED and optomechanics, which allows the occurrence of an equilibrium superradiant quantum phase transition (QPT) triggered by a single photon. This single-photon-triggered QPT exists in the cases of both ignoring and including the so-called A2 term; i.e., it is immune to the no-go theorem. It originally comes from the photon-dependent quantum criticality featured by the proposed hybrid quantum model. Moreover, a reversed superradiant QPT is induced by the competition between the introduced A2 term and the optomechanical interaction. This work offers an approach to manipulate QPT with a single photon, which should inspire the exploration of single-photon quantum-criticality physics and the engineering of new single-photon quantum devices.

Entropy production in a Glauber–Ising irreversible model with dynamical competition

NASA Astrophysics Data System (ADS)

Barbosa, Oscar A.; Tomé, Tânia

2018-06-01

An out of equilibrium Glauber–Ising model, evolving in accordance with an irreversible and stochastic Markovian dynamics, is analyzed in order to improve our comprehension concerning critical behavior and phase transitions in nonequilibrium systems. Therefore, a lattice model ruled by the competition between two Glauber dynamics acting on interlaced square lattices is proposed. Previous results have shown how the entropy production provides information about irreversibility and criticality. Mean-field approximations and Monte Carlo simulations were used in the analysis. The results obtained here show a continuous phase transition, reflected in the entropy production as a logarithmic divergence of its derivative, which suggests a shared universality class with the irreversible models invariant under the symmetry operations of the Ising model.

Anisotropic thermal transport in van der Waals layered alloys WSe2(1-x)Te2x

NASA Astrophysics Data System (ADS)

Qian, Xin; Jiang, Puqing; Yu, Peng; Gu, Xiaokun; Liu, Zheng; Yang, Ronggui

2018-06-01

Transition metal dichalcogenide (TMD) alloys have attracted great interest in recent years due to their tunable electronic properties and the semiconductor-metal phase transition along with their potential applications in solid-state memories and thermoelectrics among others. However, the thermal conductivity of layered TMD alloys remains largely unexplored despite that it plays a critical role in the reliability and functionality of TMD-enabled devices. In this work, we study the composition- and temperature-dependent anisotropic thermal conductivity of the van der Waals layered TMD alloys WSe2(1-x)Te2x in both the in-plane direction (parallel to the basal planes) and the cross-plane direction (along the c-axis) using time-domain thermoreflectance measurements. In the WSe2(1-x)Te2x alloys, the cross-plane thermal conductivity is observed to be dependent on the heating frequency (modulation frequency of the pump laser) due to the non-equilibrium transport between different phonon modes. Using a two-channel heat conduction model, we extracted the anisotropic thermal conductivity at the equilibrium limit. A clear discontinuity in both the cross-plane and the in-plane thermal conductivity is observed as x increases from 0.4 to 0.6 due to the phase transition from the 2H to the Td phase in the layered alloys. The temperature dependence of thermal conductivity for the TMD alloys was found to become weaker compared with the pristine 2H WSe2 and Td WTe2 due to the atomic disorder. This work serves as an important starting point for exploring phonon transport in layered alloys.

Thermostability of biological systems: fundamentals, challenges, and quantification.

PubMed

He, Xiaoming

2011-01-01

This review examines the fundamentals and challenges in engineering/understanding the thermostability of biological systems over a wide temperature range (from the cryogenic to hyperthermic regimen). Applications of the bio-thermostability engineering to either destroy unwanted or stabilize useful biologicals for the treatment of diseases in modern medicine are first introduced. Studies on the biological responses to cryogenic and hyperthermic temperatures for the various applications are reviewed to understand the mechanism of thermal (both cryo and hyperthermic) injury and its quantification at the molecular, cellular and tissue/organ levels. Methods for quantifying the thermophysical processes of the various applications are then summarized accounting for the effect of blood perfusion, metabolism, water transport across cell plasma membrane, and phase transition (both equilibrium and non-equilibrium such as ice formation and glass transition) of water. The review concludes with a summary of the status quo and future perspectives in engineering the thermostability of biological systems.

Thermostability of Biological Systems: Fundamentals, Challenges, and Quantification

PubMed Central

He, Xiaoming

2011-01-01

This review examines the fundamentals and challenges in engineering/understanding the thermostability of biological systems over a wide temperature range (from the cryogenic to hyperthermic regimen). Applications of the bio-thermostability engineering to either destroy unwanted or stabilize useful biologicals for the treatment of diseases in modern medicine are first introduced. Studies on the biological responses to cryogenic and hyperthermic temperatures for the various applications are reviewed to understand the mechanism of thermal (both cryo and hyperthermic) injury and its quantification at the molecular, cellular and tissue/organ levels. Methods for quantifying the thermophysical processes of the various applications are then summarized accounting for the effect of blood perfusion, metabolism, water transport across cell plasma membrane, and phase transition (both equilibrium and non-equilibrium such as ice formation and glass transition) of water. The review concludes with a summary of the status quo and future perspectives in engineering the thermostability of biological systems. PMID:21769301

High pressure phase transformation in uranium carbide: A first principle study

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

2013-02-01

First principles calculations have been carried out to analyze structural, elastic and dynamic stability, of UC under hydrostatic compression. The comparison of enthalpies of rocksalt type (B1) and body centered orthorhombic (bco) structures as a function of pressure suggests the B1 →bco transition at ˜ 23 GPa, in good agreement with experimental value of 27 GPa. From the lattice dynamic calculations we have determined the phonon dispersion relations for B1 phase at various compressions. It is found that TA phonon branch along Γ-X direction becomes imaginary around the transition pressure. Further, the phonon instability so caused is of long wavelength nature as it occurs near the Brillouin zone centre. This long wavelength phonon instability at the transition point indicates that the B1 →bco transition is driven by elastic failure (the vanishing of C44 modulus). Various physical quantities such as equilibrium volume, bulk modulus, pressure derivative of bulk modulus and elastic constants have been determined at zero pressure and compared with data available in literature.

Einstein's osmotic equilibrium of colloidal suspensions in conservative force fields

NASA Astrophysics Data System (ADS)

Fu, Jinxin; Ou-Yang, H. Daniel

2014-09-01

Predicted by Einstein in his 1905 paper on Brownian motion, colloidal particles in suspension reach osmotic equilibrium under gravity. The idea was demonstrated by J.B. Perrin to win Nobel Prize in Physics in 1926. We show Einstein's equation for osmotic equilibrium can be applied to colloids in a conservative force field generated by optical gradient forces. We measure the osmotic equation of state of 100nm Polystyrene latex particles in the presence of KCl salt and PEG polymer. We also obtain the osmotic compressibility, which is important for determining colloidal stability and the internal chemical potential, which is useful for predicting the phase transition of colloidal systems. This generalization allows for the use of any conservative force fields for systems ranging from colloidal systems to macromolecular solutions.

Equilibrium & Nonequilibrium Fluctuation Effects in Biopolymer Networks

NASA Astrophysics Data System (ADS)

Kachan, Devin Michael

Fluctuation-induced interactions are an important organizing principle in a variety of soft matter systems. In this dissertation, I explore the role of both thermal and active fluctuations within cross-linked polymer networks. The systems I study are in large part inspired by the amazing physics found within the cytoskeleton of eukaryotic cells. I first predict and verify the existence of a thermal Casimir force between cross-linkers bound to a semi-flexible polymer. The calculation is complicated by the appearance of second order derivatives in the bending Hamiltonian for such polymers, which requires a careful evaluation of the the path integral formulation of the partition function in order to arrive at the physically correct continuum limit and properly address ultraviolet divergences. I find that cross linkers interact along a filament with an attractive logarithmic potential proportional to thermal energy. The proportionality constant depends on whether and how the cross linkers constrain the relative angle between the two filaments to which they are bound. The interaction has important implications for the synthesis of biopolymer bundles within cells. I model the cross-linkers as existing in two phases: bound to the bundle and free in solution. When the cross-linkers are bound, they behave as a one-dimensional gas of particles interacting with the Casimir force, while the free phase is a simple ideal gas. Demanding equilibrium between the two phases, I find a discontinuous transition between a sparsely and a densely bound bundle. This discontinuous condensation transition induced by the long-ranged nature of the Casimir interaction allows for a similarly abrupt structural transition in semiflexible filament networks between a low cross linker density isotropic phase and a higher cross link density bundle network. This work is supported by the results of finite element Brownian dynamics simulations of semiflexible filaments and transient cross-linkers. I speculate that cells take advantage of this equilibrium effect by tuning near the transition point, where small changes in free cross-linker density will affect large structural rearrangements between free filament networks and networks of bundles. Cells are naturally found far from equilibrium, where the active influx of energy from ATP consumption controls the dynamics. Motor proteins actively generate forces within biopolymer networks, and one may ask how these differ from the random stresses characteristic of equilibrium fluctuations. Besides the trivial observation that the magnitude is independent of temperature, I find that the processive nature of the motors creates a temporally correlated, or colored, noise spectrum. I model the network with a nonlinear scalar elastic theory in the presence of active driving, and study the long distance and large scale properties of the system with renormalization group techniques. I find that there is a new critical point associated with diverging correlation time, and that the colored noise produces novel frequency dependence in the renormalized transport coefficients. Finally, I study marginally elastic solids which have vanishing shear modulus due to the presence of soft modes, modes with zero deformation cost. Although network coordination is a useful metric for determining the mechanical response of random spring networks in mechanical equilibrium, it is insufficient for describing networks under external stress. In particular, under-constrained networks which are fluid-like at zero load will dynamically stiffen at a critical strain, as observed in numerical simulations and experimentally in many biopolymer networks. Drawing upon analogies to the stress induced unjamming of emulsions, I develop a kinetic theory to explain the rigidity transition in spring and filament networks. Describing the dynamic evolution of non-affine deformation via a simple mechanistic picture, I recover the emergent nonlinear strain-stiffening behavior and compare this behavior to the yield stress flow seen in soft glassy fluids. I extend this theory to account for coordination number inhomogeneities and predict a breakdown of universal scaling near the critical point at sufficiently high disorder, and discuss the utility for this type of model in describing biopolymer networks.

Melt-Vapor Phase Diagram of the Te-S System

NASA Astrophysics Data System (ADS)

Volodin, V. N.; Trebukhov, S. A.; Kenzhaliyev, B. K.; Nitsenko, A. V.; Burabaeva, N. M.

2018-03-01

The values of partial pressure of saturated vapor of the constituents of the Te-S system are determined from boiling points. The boundaries of the melt-vapor phase transition at atmospheric pressure and in vacuum of 2000 and 100 Pa are calculated on the basis of partial pressures. A phase diagram that includes vapor-liquid equilibrium fields whose boundaries allow us to assess the behavior of elements upon distillation fractioning is plotted. It is established that the separation of elements is possible at the first evaporation-condensation cycle. Complications can be caused by crystallization of a sulfur solid solution in tellurium.

Implications of slab mineralogy for subduction dynamics

NASA Astrophysics Data System (ADS)

Bina, Craig R.; Stein, Seth; Marton, Frederic C.; Van Ark, Emily M.

2001-12-01

Phase relations among mantle minerals are perturbed by the thermal environment of subducting slabs, both under equilibrium and disequilibrium (metastable) conditions. Such perturbations yield anomalies not only in seismic velocities but also in density. The buoyancy forces arising from these density anomalies may exert several important effects. They contribute to the stress field within the slab, in a fashion consistent with observed patterns of seismicity. They may affect subduction rates, both by inducing time-dependent velocity changes under equilibrium conditions and by imposing velocity limits through a thermal feedback loop under disequilibrium conditions. They may affect slab morphology, possibly inhibiting penetration of slabs into the lower mantle and allowing temporary stagnation of deflected or detached slabs. Latent heat release from phase transitions under disequilibrium conditions in slabs can yield isobaric superheating, which may generate adiabatic shear instabilities capable of triggering deep seismicity.

Two-component Fermi-liquid theory - Equilibrium properties of liquid metallic hydrogen

NASA Technical Reports Server (NTRS)

Oliva, J.; Ashcroft, N. W.

1981-01-01

It is reported that the transition of condensed hydrogen from an insulating molecular crystal phase to a metallic liquid phase, at zero temperature and high pressure, appears possible. Liquid metallic hydrogen (LMH), comprising interpenetrating proton and electron fluids, would constitute a two-component Fermi liquid with both a very high component-mass ratio and long-range, species-dependent bare interactions. The low-temperature equilibrium properties of LMH are examined by means of a generalization to the case of two components of the phenomenological Landau Fermi-liquid theory, and the low-temperature specific heat, compressibility, thermal expansion coefficient and spin susceptibility are given. It is found that the specific heat and the thermal expansion coefficient are vastly greater in the liquid than in the corresponding solid, due to the presence of proton quasiparticle excitations in the liquid.

Non-equilibrium statistical mechanics theory for the large scales of geophysical flows

NASA Astrophysics Data System (ADS)

Eric, S.; Bouchet, F.

2010-12-01

The aim of any theory of turbulence is to understand the statistical properties of the velocity field. As a huge number of degrees of freedom is involved, statistical mechanics is a natural approach. The self-organization of two-dimensional and geophysical turbulent flows is addressed based on statistical mechanics methods. We discuss classical and recent works on this subject; from the statistical mechanics basis of the theory up to applications to Jupiter’s troposphere and ocean vortices and jets. The equilibrium microcanonical measure is built from the Liouville theorem. Important statistical mechanics concepts (large deviations, mean field approach) and thermodynamic concepts (ensemble inequivalence, negative heat capacity) are briefly explained and used to predict statistical equilibria for turbulent flows. This is applied to make quantitative models of two-dimensional turbulence, the Great Red Spot and other Jovian vortices, ocean jets like the Gulf-Stream, and ocean vortices. A detailed comparison between these statistical equilibria and real flow observations will be discussed. We also present recent results for non-equilibrium situations, for which forces and dissipation are in a statistical balance. As an example, the concept of phase transition allows us to describe drastic changes of the whole system when a few external parameters are changed. F. Bouchet and E. Simonnet, Random Changes of Flow Topology in Two-Dimensional and Geophysical Turbulence, Physical Review Letters 102 (2009), no. 9, 094504-+. F. Bouchet and J. Sommeria, Emergence of intense jets and Jupiter's Great Red Spot as maximum-entropy structures, Journal of Fluid Mechanics 464 (2002), 165-207. A. Venaille and F. Bouchet, Ocean rings and jets as statistical equilibrium states, submitted to JPO F. Bouchet and A. Venaille, Statistical mechanics of two-dimensional and geophysical flows, submitted to Physics Reports Non-equilibrium phase transitions for the 2D Navier-Stokes equations with stochastic forces (time series and probability density functions (PDFs) of the modulus of the largest scale Fourrier component, showing bistability between dipole and unidirectional flows). This bistability is predicted by statistical mechanics.

Emergent phases and critical behavior in a non-Markovian open quantum system

NASA Astrophysics Data System (ADS)

Cheung, H. F. H.; Patil, Y. S.; Vengalattore, M.

2018-05-01

Open quantum systems exhibit a range of novel out-of-equilibrium behavior due to the interplay between coherent quantum dynamics and dissipation. Of particular interest in these systems are driven, dissipative transitions, the emergence of dynamical phases with novel broken symmetries, and critical behavior that lies beyond the conventional paradigm of Landau-Ginzburg phenomenology. Here, we consider a parametrically driven two-mode system in the presence of non-Markovian system-reservoir interactions. We show that the non-Markovian dynamics modifies the phase diagram of this system, resulting in the emergence of a broken symmetry phase in a universality class that has no counterpart in the corresponding Markovian system. This emergent phase is accompanied by enhanced two-mode entanglement that remains robust at finite temperatures. Such reservoir-engineered dynamical phases can potentially shed light on universal aspects of dynamical phase transitions in a wide range of nonequilibrium systems, and aid in the development of techniques for the robust generation of entanglement and quantum correlations at finite temperatures with potential applications to quantum control, state preparation, and metrology.

Superconducting compounds and alloys research

NASA Technical Reports Server (NTRS)

Otto, G.

1975-01-01

Resistivity measurements as a function of temperature were performed on alloys of the binary material system In sub(1-x) Bi sub x for x varying between 0 and 1. It was found that for all single-phase alloys (the pure elements, alpha-In, and the three intermetallic compounds) at temperatures sufficiently above the Debye-temperature, the resistivity p can be expressed as p = a sub o T(n), where a sub o and n are composition-dependent constants. The same exponential relationship can also be applied for the sub-system In-In2Bi, when the two phases are in compositional equilibrium. Superconductivity measurements on single and two-phase alloys can be explained with respect to the phase diagram. There occur three superconducting phases (alpha-In, In2Bi, and In5Bi3) with different transition temperatures in the alloying system. The magnitude of the transition temperatures for the various intermetallic phases of In-Bi is such that the disappearance or occurrence of a phase in two component alloys can be demonstrated easily by means of superconductivity measurements.

Potential Energy Landscape of the Liquid-Liquid Phase Transition in Water and the transformation between Low-Density and High-Density Amorphous Ice

NASA Astrophysics Data System (ADS)

Giovambattista, N.; Sciortino, F.; Starr, F. W.; Poole, P. H.

The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics for describing supercooled liquids and glasses. We use the PEL formalism and computer simulations to study the transformation between low-density (LDL) and high-density liquid (HDL) water, and between low-density (LDA) and high-density amorphous ice (HDA). We employ the ST2 water model that exhibits a LDL-HDL first-order phase transition and a sharp LDA-HDA transformation, as observed in experiments. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that LDL configurations are located in the same megabasin as LDA, and that HDL configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid and the amorphous ice differ. We also study the liquid-to-ice-VII first-order phase transition. The PEL properties across this transition are qualitatively similar to the changes found during the LDA-HDA transformation, supporting the interpretation that the LDA-HDA transformation is a first-order-like phase transition between out-of-equilibrium states.

Coupled Brownian motors: Anomalous hysteresis and zero-bias negative conductance

NASA Astrophysics Data System (ADS)

Reimann, P.; Kawai, R.; Van den Broeck, C.; Hänggi, P.

1999-03-01

We introduce a model of interacting Brownian particles in a symmetric, periodic potential that undergoes a noise-induced non-equilibrium phase transition. The associated spontaneous symmetry breaking entails a ratchet-like transport mechanism. In response to an external force we identify several novel features; among the most prominent being a zero-bias negative conductance and a prima facie counterintuitive, anomalous hysteresis.

Equilibrium and kinetics of DNA overstretching modeled with a quartic energy landscape.

PubMed

Argudo, David; Purohit, Prashant K

2014-11-04

It is well known that the dsDNA molecule undergoes a phase transition from B-DNA into an overstretched state at high forces. For some time, the structure of the overstretched state remained unknown and highly debated, but recent advances in experimental techniques have presented evidence of more than one possible phase (or even a mixed phase) depending on ionic conditions, temperature, and basepair sequence. Here, we present a theoretical model to study the overstretching transition with the possibility that the overstretched state is a mixture of two phases: a structure with portions of inner strand separation (melted or M-DNA), and an extended phase that retains the basepair structure (S-DNA). We model the double-stranded DNA as a chain composed of n segments of length l, where the transition is studied by means of a Landau quartic potential with statistical fluctuations. The length l is a measure of cooperativity of the transition and is key to characterizing the overstretched phase. By analyzing the different values of l corresponding to a wide spectrum of experiments, we find that for a range of temperatures and ionic conditions, the overstretched form is likely to be a mix of M-DNA and S-DNA. For a transition close to a pure S-DNA state, where the change in extension is close to 1.7 times the original B-DNA length, we find l ? 25 basepairs regardless of temperature and ionic concentration. Our model is fully analytical, yet it accurately reproduces the force-extension curves, as well as the transient kinetic behavior, seen in DNA overstretching experiments.

Numerical time evolution of ETH spin chains by means of matrix product density operators

NASA Astrophysics Data System (ADS)

White, Christopher; Zaletel, Michael; Mong, Roger; Refael, Gil

We introduce a method for approximating density operators of 1D systems that, when combined with a standard framework for time evolution (TEBD), makes possible simulation of the dynamics of strongly thermalizing systems to arbitrary times. We demonstrate that the method works on both near-equilibrium initial states (Gibbs states with spatially varying temperatures) and far-from-equilibrium initial states, including quenches across phase transitions and pure states. This work was supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE \\x901144469 and by the Caltech IQIM, an NSF Physics Frontiers Center with support of the Gordon and Betty Moore.

Ferroelastic domain structure and phase transition in single-crystalline [PbZn 1/3Nb 2/3O 3] 1-x[PbTiO 3] x observed via in situ x-ray microbeam

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

Li, Tao; Du, Zehui; Tamura, Nobumichi

(1-x)Pb(Zn 1/3Nb 2/3)O 3-xPbTiO 3 ((1-x)PZN-xPT in short) is one of the most important piezoelectric materials. In this study, we extensively investigated (1-x)PZN-xPT (x = 0.07–0.11) ferroelectric single crystals using in-situ synchrotron μXRD, complemented by TEM and PFM, to correlate microstructures with phase transitions. The results reveal that (i) at 25°C, the equilibrium state of (1-x)PZN-xPT is a metastable orthorhombic phase for x = 0.07 and 0.08, while it shows coexistence of orthorhombic and tetragonal phases for x = 0.09 and x = 0.11, with all ferroelectric phases accompanied by ferroelastic domains; (ii) upon heating, the phase transformation in xmore » = 0.07 is Orthorhombic → Monoclinic → Tetragonal → Cubic. The coexistence of ferroelectric tetragonal and paraelectric cubic phases was in-situ observed in x = 0.08 above Curie temperature (T C), and (iii) phase transition can be explained by the evolution of the ferroelectric and ferroelastic domains. These results disclose that (1-x)PZN-xPT are in an unstable regime, which is possible factor for its anomalous dielectric response and high piezoelectric coefficient.« less

Ferroelastic domain structure and phase transition in single-crystalline [PbZn 1/3Nb 2/3O 3] 1-x[PbTiO 3] x observed via in situ x-ray microbeam

DOE PAGES

Li, Tao; Du, Zehui; Tamura, Nobumichi; ...

2017-11-10

(1-x)Pb(Zn 1/3Nb 2/3)O 3-xPbTiO 3 ((1-x)PZN-xPT in short) is one of the most important piezoelectric materials. In this study, we extensively investigated (1-x)PZN-xPT (x = 0.07–0.11) ferroelectric single crystals using in-situ synchrotron μXRD, complemented by TEM and PFM, to correlate microstructures with phase transitions. The results reveal that (i) at 25°C, the equilibrium state of (1-x)PZN-xPT is a metastable orthorhombic phase for x = 0.07 and 0.08, while it shows coexistence of orthorhombic and tetragonal phases for x = 0.09 and x = 0.11, with all ferroelectric phases accompanied by ferroelastic domains; (ii) upon heating, the phase transformation in xmore » = 0.07 is Orthorhombic → Monoclinic → Tetragonal → Cubic. The coexistence of ferroelectric tetragonal and paraelectric cubic phases was in-situ observed in x = 0.08 above Curie temperature (T C), and (iii) phase transition can be explained by the evolution of the ferroelectric and ferroelastic domains. These results disclose that (1-x)PZN-xPT are in an unstable regime, which is possible factor for its anomalous dielectric response and high piezoelectric coefficient.« less

Solvent effect on the intermolecular proton transfer of the Watson and Crick guanine-cytosine and adenine-thymine base pairs: a polarizable continuum model study.

PubMed

Romero, Eduardo E; Hernandez, Florencio E

2018-01-03

Herein we present our results on the study of the double proton transfer (DPT) mechanism in the adenine-thymine (AT) and guanine-cytosine (GC) base pairs, both in gas phase and in solution. The latter was modeled using the polarizable continuum method (PCM) in different solvents. According to our DFT calculations, the DPT may occur for both complexes in a stepwise mechanism in condensate phase. In gas phase only the GC base pair exhibits a concerted DPT mechanism. Using the Wigner's tunneling corrections to the transition state theory we demonstrate that such corrections are important for the prediction of the rate constants of both systems in gas and in condensate phase. We also show that (i) as the polarity of the medium decreases the equilibrium constant of the DPT reaction increases in both complexes, and (ii) that the equilibrium constant in the GC complex is four orders of magnitude larger than in AT. This observation suggests that the spontaneous mutations in DNA base pairs are more probable in GC than in AT.

Interaction between phases in the liquid–gas system

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

Berry, R. S., E-mail: bmsmirnov@gmail.com; Smirnov, B. M.

This work analyzes the equilibrium between a liquid and a gas over this liquid separated by an interface. Various gas forms exist inside the liquid: dissolved gas molecules attached to solvent molecules, free gas molecules, and gaseous bubbles. Thermodynamic equilibrium is maintained between two phases; the first phase is the liquid containing dissolved and free molecules, and the second phase is the gas over the liquid and bubbles inside it. Kinetics of gas transition between the internal and external gas proceeds through bubbles and includes the processes of bubbles floating up and bubble growth as a result of association duemore » to the Smoluchowski mechanism. Evolution of a gas in the liquid is considered using the example of oxygen in water, and numerical parameters of this system are given. In the regime under consideration for an oxygen–water system, transport of oxygen into the surrounding air proceeds through micron-size bubbles with lifetimes of hours. This regime is realized if the total number of oxygen molecules in water is small compared with the numbers of solvated and free molecules in the liquid.« less

Kinetic transition in the order-disorder transformation at a solid/liquid interface

NASA Astrophysics Data System (ADS)

Galenko, P. K.; Nizovtseva, I. G.; Reuther, K.; Rettenmayr, M.

2018-01-01

Phase-field analysis for the kinetic transition in an ordered crystal structure growing from an undercooled liquid is carried out. The results are interpreted on the basis of analytical and numerical solutions of equations describing the dynamics of the phase field, the long-range order parameter as well as the atomic diffusion within the crystal/liquid interface and in the bulk crystal. As an example, the growth of a binary A50B50 crystal is described, and critical undercoolings at characteristic changes of growth velocity and the long-range order parameter are defined. For rapidly growing crystals, analogies and qualitative differences are found in comparison with known non-equilibrium effects, particularly solute trapping and disorder trapping. The results and model predictions are compared qualitatively with results of the theory of kinetic phase transitions (Chernov 1968 Sov. Phys. JETP 26, 1182-1190) and with experimental data obtained for rapid dendritic solidification of congruently melting alloy with order-disorder transition (Hartmann et al. 2009 Europhys. Lett. 87, 40007 (doi:10.1209/0295-5075/87/40007)). This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

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

Dan, K.; Roy, M.; Datta, A.

The present manuscript describes the role of entropic and enthalpic forces mediated by organic non-polar (hexane) and polar (methanol) solvents on the bulk and microscopic phase transition of a well known nematic liquid crystalline material MBBA (N-(4-methoxybenzylidene)-4-butylaniline) through Differential Scanning calorimetry (DSC), UV-Visible (UV–Vis), and Fourier Transform Infrared (FTIR) spectroscopy. DSC study indicates continuous linear decreases in both nematic-isotropic (N-I) phase transition temperature and enthalpy of MBBA in presence of hexane while both these parameters show a saturation after an initial decay in methanol. These distinct transitional behaviours were explained in terms of the “depletion force” model for entropic screeningmore » in hexane and “screening-self-screening” model for methanol. Heating rate dependent DSC studies find that non-Arrhenius behaviour, characteristic of pristine MBBA and a manifestation of non-equilibrium nature [Dan et al., J. Chem. Phys. 143, 094501 (2015)], is preserved in presence of entropic screening in the hexane solution, while it changes to Arrhenius behaviour (signifying equilibrium behaviour) in presence of enthalpic screening in methanol solution. FTIR spectra show similar dependence on the solvent induced screening in the intensities of the imine (—C = N) stretch and the out-of-plane distortion vibrations of the benzene rings of MBBA with hexane and methanol as in DSC, further establishing our entropic and enthalpic screening models. UV–Vis spectra of the electronic transitions in MBBA as a function of temperature also exhibit different dependences of intensities on the solvent induced screening, and an exponential decrease is observed in presence of hexane while methanol completely changes the nature of interaction to follow a linear dependence.« less

Quantum Quenches in a Spinor Condensate

NASA Astrophysics Data System (ADS)

Lamacraft, Austen

2007-04-01

We discuss the ordering of a spin-1 condensate when quenched from its paramagnetic phase to its ferromagnetic phase by reducing the magnetic field. We first elucidate the nature of the equilibrium quantum phase transition. Quenching rapidly through this transition reveals XY ordering either at a specific wave vector, or the “light-cone” correlations familiar from relativistic theories, depending on the end point of the quench. For a quench proceeding at a finite rate the ordering scale is governed by the Kibble-Zurek mechanism. The creation of vortices through growth of the magnetization fluctuations is also discussed. The long-time dynamics again depends on the end point, conserving the order parameter in a zero field, but not at a finite field, with differing exponents for the coarsening of magnetic order. The results are discussed in the light of a recent experiment by Sadler et al.

Dynamical patterns in nematic active matter on a sphere

NASA Astrophysics Data System (ADS)

Henkes, Silke; Marchetti, M. Cristina; Sknepnek, Rastko

2018-04-01

Using simulations of self-propelled agents with short-range repulsion and nematic alignment, we explore the dynamical phases of a dense active nematic confined to the surface of a sphere. We map the nonequilibrium phase diagram as a function of curvature, alignment strength, and activity. Our model reproduces several phases seen in recent experiments on active microtubule bundles confined the surfaces of vesicles. At low driving, we recover the equilibrium nematic ground state with four +1 /2 defects. As the driving is increased, geodesic forces drive the transition to a polar band wrapping around an equator, with large empty spherical caps corresponding to two +1 defects at the poles. Upon further increasing activity, the bands fold onto themselves, and the system eventually transitions to a turbulent state marked by the proliferation of pairs of topological defects. We highlight the key role of the nematic persistence length in controlling pattern formation in these confined systems with positive Gaussian curvature.

Counting of fermions and spins in strongly correlated systems in and out of thermal equilibrium

NASA Astrophysics Data System (ADS)

Braungardt, Sibylle; Rodríguez, Mirta; Sen(de), Aditi; Sen, Ujjwal; Glauber, Roy J.; Lewenstein, Maciej

2011-01-01

Atom counting theory can be used to study the role of thermal noise in quantum phase transitions and to monitor the dynamics of a quantum system. We illustrate this for a strongly correlated fermionic system, which is equivalent to an anisotropic quantum XY chain in a transverse field and can be realized with cold fermionic atoms in an optical lattice. We analyze the counting statistics across the phase diagram in the presence of thermal fluctuations and during its thermalization when the system is coupled to a heat bath. At zero temperature, the quantum phase transition is reflected in the cumulants of the counting distribution. We find that the signatures of the crossover remain visible at low temperature and are obscured with increasing thermal fluctuations. We find that the same quantities may be used to scan the dynamics during the thermalization of the system.

Haloing in bimodal magnetic colloids: The role of field-induced phase separation

NASA Astrophysics Data System (ADS)

Magnet, C.; Kuzhir, P.; Bossis, G.; Meunier, A.; Suloeva, L.; Zubarev, A.

2012-07-01

If a suspension of magnetic micrometer-sized and nanosized particles is subjected to a homogeneous magnetic field, the nanoparticles are attracted to the microparticles and form thick anisotropic halos (clouds) around them. Such clouds can hinder the approach of microparticles and result in effective repulsion between them [M. T. López-López, A. Yu. Zubarev, and G. Bossis, Soft Matter10.1039/c0sm00261e 6, 4346 (2010)]. In this paper, we present detailed experimental and theoretical studies of nanoparticle concentration profiles and of the equilibrium shapes of nanoparticle clouds around a single magnetized microsphere, taking into account interactions between nanoparticles. We show that at a strong enough magnetic field, the ensemble of nanoparticles experiences a gas-liquid phase transition such that a dense liquid phase is condensed around the magnetic poles of a microsphere while a dilute gas phase occupies the rest of the suspension volume. Nanoparticle accumulation around a microsphere is governed by two dimensionless parameters—the initial nanoparticle concentration (φ0) and the magnetic-to-thermal energy ratio (α)—and the three accumulation regimes are mapped onto a α-φ0 phase diagram. Our local thermodynamic equilibrium approach gives a semiquantitative agreement with the experiments on the equilibrium shapes of nanoparticle clouds. The results of this work could be useful for the development of the bimodal magnetorheological fluids and of the magnetic separation technologies used in bioanalysis and water purification systems.

Metastable phase formation in undercooled Fe-Co melts under terrestrial and parabolic flight conditions

NASA Astrophysics Data System (ADS)

Hermann, R.; Löser, W.; Lindenkreuz, H. G.; Yang-Bitterlich, W.; Mickel, Ch.; Diefenbach, A.; Schneider, S.; Dreier, W.

2007-12-01

Soft magnetic Fe-Co alloys display primary fcc phase solidification for>19,5 at% Co in conventional near-equilibrium solidification processes. Undercooled Fe-Co melt drops within the composition range of 30 to 50 at% Co have been investigated with the electromagnetic levitation technique. The solidification kinetics was measured in situ using a high-resolution Siphotodiode. Melt drops were undercooled up to 263 K below the liquidus temperature and subsequently quenched onto a chill substrate in order to characterize the solidification sequence and microstructure. The transition from stable fcc phase to metastable bcc primary phase solidification has been observed after reaching a critical undercooling level. The critical undercooling increases with rising Co content. The growth velocity drops obviously after transition to metastable bcc phase formation. Parabolic flight experiments were performed in order to study the phase selection under reduced gravity conditions. Under microgravity conditions, a much smaller critical undercooling and an increased life time of the metastable bcc phase were obtained. This result was validated with TEM investigations. The appearance of Fe-O particles gives an indirect hint for an intermediate fcc phase formation from the metastable bcc phase at elevated temperature.

Non-equilibrium thermodynamical description of rhythmic motion patterns of active systems: a canonical-dissipative approach.

PubMed

Dotov, D G; Kim, S; Frank, T D

2015-02-01

We derive explicit expressions for the non-equilibrium thermodynamical variables of a canonical-dissipative limit cycle oscillator describing rhythmic motion patterns of active systems. These variables are statistical entropy, non-equilibrium internal energy, and non-equilibrium free energy. In particular, the expression for the non-equilibrium free energy is derived as a function of a suitable control parameter. The control parameter determines the Hopf bifurcation point of the deterministic active system and describes the effective pumping of the oscillator. In analogy to the equilibrium free energy of the Landau theory, it is shown that the non-equilibrium free energy decays as a function of the control parameter. In doing so, a similarity between certain equilibrium and non-equilibrium phase transitions is pointed out. Data from an experiment on human rhythmic movements is presented. Estimates for pumping intensity as well as the thermodynamical variables are reported. It is shown that in the experiment the non-equilibrium free energy decayed when pumping intensity was increased, which is consistent with the theory. Moreover, pumping intensities close to zero could be observed at relatively slow intended rhythmic movements. In view of the Hopf bifurcation underlying the limit cycle oscillator model, this observation suggests that the intended limit cycle movements were actually more similar to trajectories of a randomly perturbed stable focus. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Reversible and Irreversible Behavior of Glass-forming Materials from the Standpoint of Hierarchical Dynamical Facilitation

NASA Astrophysics Data System (ADS)

Keys, Aaron

2013-03-01

Using molecular simulation and coarse-grained lattice models, we study the dynamics of glass-forming liquids above and below the glass transition temperature. In the supercooled regime, we study the structure, statistics, and dynamics of excitations responsible for structural relaxation for several atomistic models of glass-formers. Excitations (or soft spots) are detected in terms of persistent particle displacements. At supercooled conditions, we find that excitations are associated with correlated particle motions that are sparse and localized, and the statistics and dynamics of these excitations are facilitated and hierarchical. Excitations at one point in space facilitate the birth and death of excitations at neighboring locations, and space-time excitation structures are microcosms of heterogeneous dynamics at larger scales. Excitation-energy scales grow logarithmically with the characteristic size of the excitation, giving structural-relaxation times that can be predicted quantitatively from dynamics at short time scales. We demonstrate that these same physical principles govern the dynamics of glass-forming systems driven out-of-equilibrium by time-dependent protocols. For a system cooled and re-heated through the glass transition, non-equilibrium response functions, such as heat capacities, are notably asymmetric in time, and the response to melting a glass depends markedly on the cooling protocol by which the glass was formed. We introduce a quantitative description of this behavior based on the East model, with parameters determined from reversible transport data, that agrees well with irreversible differential scanning calorimetry. We find that the observed hysteresis and asymmetric response is a signature of an underlying dynamical transition between equilibrium melts with no trivial spatial correlations and non-equilibrium glasses with correlation lengths that are both large and dependent upon the rate at which the glass is prepared. The correlation length corresponds to the size of amorphous domains bounded by excitations that remain frozen on the observation time scale, thus forming stripes when viewed in space and time. We elucidate properties of the striped phase and show that glasses of this type, traditionally prepared through cooling, can be considered a finite-size realization of the inactive phase formed by the s-ensemble in the space-time thermodynamic limit.

Phase behavior of a fluid with a double Gaussian potential displaying waterlike features

NASA Astrophysics Data System (ADS)

Speranza, Cristina; Prestipino, Santi; Malescio, Gianpietro; Giaquinta, Paolo V.

2014-07-01

Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we reconstruct the equilibrium phase diagram of a system of particles interacting through a potential that brings together a Gaussian repulsion with a much weaker Gaussian attraction, close to the thermodynamic stability threshold. Compared to the purely repulsive model, only the reentrant branch of the melting line survives, since for lower densities solidification is overridden by liquid-vapor separation. As a result, the phase diagram of the system recalls that of water up to moderate (i.e., a few tens of MPa) pressures. Upon superimposing a suitable hard core on the double-Gaussian potential, a further transition to a more compact solid phase is induced at high pressure, which might be regarded as the analog of the ice I-to-ice III transition in water.

A stability-based mechanism for hysteresis in the walk–trot transition in quadruped locomotion

PubMed Central

Aoi, Shinya; Katayama, Daiki; Fujiki, Soichiro; Tomita, Nozomi; Funato, Tetsuro; Yamashita, Tsuyoshi; Senda, Kei; Tsuchiya, Kazuo

2013-01-01

Quadrupeds vary their gaits in accordance with their locomotion speed. Such gait transitions exhibit hysteresis. However, the underlying mechanism for this hysteresis remains largely unclear. It has been suggested that gaits correspond to attractors in their dynamics and that gait transitions are non-equilibrium phase transitions that are accompanied by a loss in stability. In the present study, we used a robotic platform to investigate the dynamic stability of gaits and to clarify the hysteresis mechanism in the walk–trot transition of quadrupeds. Specifically, we used a quadruped robot as the body mechanical model and an oscillator network for the nervous system model to emulate dynamic locomotion of a quadruped. Experiments using this robot revealed that dynamic interactions among the robot mechanical system, the oscillator network, and the environment generate walk and trot gaits depending on the locomotion speed. In addition, a walk–trot transition that exhibited hysteresis was observed when the locomotion speed was changed. We evaluated the gait changes of the robot by measuring the locomotion of dogs. Furthermore, we investigated the stability structure during the gait transition of the robot by constructing a potential function from the return map of the relative phase of the legs and clarified the physical characteristics inherent to the gait transition in terms of the dynamics. PMID:23389894

A stability-based mechanism for hysteresis in the walk-trot transition in quadruped locomotion.

PubMed

Aoi, Shinya; Katayama, Daiki; Fujiki, Soichiro; Tomita, Nozomi; Funato, Tetsuro; Yamashita, Tsuyoshi; Senda, Kei; Tsuchiya, Kazuo

2013-04-06

Quadrupeds vary their gaits in accordance with their locomotion speed. Such gait transitions exhibit hysteresis. However, the underlying mechanism for this hysteresis remains largely unclear. It has been suggested that gaits correspond to attractors in their dynamics and that gait transitions are non-equilibrium phase transitions that are accompanied by a loss in stability. In the present study, we used a robotic platform to investigate the dynamic stability of gaits and to clarify the hysteresis mechanism in the walk-trot transition of quadrupeds. Specifically, we used a quadruped robot as the body mechanical model and an oscillator network for the nervous system model to emulate dynamic locomotion of a quadruped. Experiments using this robot revealed that dynamic interactions among the robot mechanical system, the oscillator network, and the environment generate walk and trot gaits depending on the locomotion speed. In addition, a walk-trot transition that exhibited hysteresis was observed when the locomotion speed was changed. We evaluated the gait changes of the robot by measuring the locomotion of dogs. Furthermore, we investigated the stability structure during the gait transition of the robot by constructing a potential function from the return map of the relative phase of the legs and clarified the physical characteristics inherent to the gait transition in terms of the dynamics.

Fragile-to-fragile liquid transition at Tg and stable-glass phase nucleation rate maximum at the Kauzmann temperature TK

NASA Astrophysics Data System (ADS)

Tournier, Robert F.

2014-12-01

An undercooled liquid is unstable. The driving force of the glass transition at Tg is a change of the undercooled-liquid Gibbs free energy. The classical Gibbs free energy change for a crystal formation is completed including an enthalpy saving. The crystal growth critical nucleus is used as a probe to observe the Laplace pressure change Δp accompanying the enthalpy change -Vm×Δp at Tg where Vm is the molar volume. A stable glass-liquid transition model predicts the specific heat jump of fragile liquids at T≤Tg, the Kauzmann temperature TK where the liquid entropy excess with regard to crystal goes to zero, the equilibrium enthalpy between TK and Tg, the maximum nucleation rate at TK of superclusters containing magic atom numbers, and the equilibrium latent heats at Tg and TK. Strong-to-fragile and strong-to-strong liquid transitions at Tg are also described and all their thermodynamic parameters are determined from their specific heat jumps. The existence of fragile liquids quenched in the amorphous state, which do not undergo liquid-liquid transition during heating preceding their crystallization, is predicted. Long ageing times leading to the formation at TK of a stable glass composed of superclusters containing up to 147 atom, touching and interpenetrating, are evaluated from nucleation rates. A fragile-to-fragile liquid transition occurs at Tg without stable-glass formation while a strong glass is stable after transition.

Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

PubMed

Gupta, Dinesh C; Bhat, Idris Hamid

2013-12-01

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

Out-of-equilibrium dynamics of photoexcited spin-state concentration waves

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

Marino, Andrea; Buron-Le Cointe, M.; Lorenc, M.

2015-01-28

The spin crossover compound [Fe IIH 2L 2-Me][PF 6]2 presents a two-step phase transition. In the intermediate phase, a spin state concentration wave (SSCW) appears resulting from a symmetry breaking (cell doubling) associated with a long-range order of alternating high and low spin molecular states. Lastly, by combining time-resolved optical and X-ray diffraction measurements on a single crystal, we study how such a system responds to femtosecond laser excitation and we follow in real time the erasing and rewriting of the SSCW

Prethermalized states of quenched spinor condensates

NASA Astrophysics Data System (ADS)

Chakram, Srivatsan; Patil, Yogesh Sharad; Vengalattore, Mukund

2015-05-01

Due to the interplay between spin and charge degrees of freedom, spinor Bose condensates exhibit a rich tapestry of magnetically ordered phases and topological defects. The non-equilibrium properties of these fluids have been the topic of recent interest. We have previously shown that quenched spinor condensates exhibit robust prethermalized states characterized by asymptotic correlations that differ from thermodynamic predictions. These non-equilibrium states arise due to the disparate energy scales between the phonon and magnon excitations. The identification of a microscopic origin of prethermalization makes this system a promising platform for studies of prethermalization and possible universal scaling relations that characterize these nonequilibrium many-body states. We elaborate on our studies of prethermalized spinor condensates and the prospects of observing a dynamical Kosterlitz-Thouless transition in this system. This work is supported by the ARO MURI on non-equilibrium dynamics.

Glass Forming Ability in the Equilibrium Immiscible Ag-Ta System Studied by Molecular Dynamics Simulation and Ion Beam Mixing

NASA Astrophysics Data System (ADS)

Zhao, Man; Dai, Xiaodong; Shen, Yixiong; Liu, Baixin

2008-07-01

For the equilibrium immiscible Ag-Ta system characterized by a positive heat of formation of +23 kJ/mol, a proved realistic extended Finnis-Sinclair potential is applied to study the crystal-to-amorphous transition through molecular dynamics simulations and a glass-forming range (GFR) of the Ag-Ta system is determined to be from 10 to 80 at. % of Ta, within which a disordered state is energetically favored than its crystalline counterpart of solid solution. In experiment, the uniform amorphous phases are indeed obtained, by ion beam mixing of far-from-equilibrium, in the Ag38Ta62, Ag30Ta70 and Ag20Ta80 Ag-Ta multilayered films, which fall within the GFR and thus confirm the relevance of the calculated GFR of the system.

Shock-Induced phase transition of single crystal copper

NASA Astrophysics Data System (ADS)

Neogi, Anupam; Mitra, Nilanjan

2017-05-01

We have carried out a series of multi-million atoms non-equilibrium molecular dynamics simulations to investigate the effect of crystal orientation over the shock induced plasticity and phase transformation in single crystal copper. Crystallographic orientation of [100], [110] and [111] has been studied for various intensity of shock ranging from 1.0 km/s to 3.0 km/s. During shock wave propagation along <100> and <110>, a FCC-to-BCC phase transformation has been observed to occur behind the shock front at higher intensity of shock. Nucleated body centered phase is identified through common neighbor analysis, polyhedral matching template method, radial distribution function and also from the energetic of the particles.

Applying the relaxation model of interfacial heat transfer to calculate the liquid outflow with supercritical initial parameters

NASA Astrophysics Data System (ADS)

Alekseev, M. V.; Vozhakov, I. S.; Lezhnin, S. I.; Pribaturin, N. A.

2017-09-01

A comparative numerical simulation of the supercritical fluid outflow on the thermodynamic equilibrium and non-equilibrium relaxation models of phase transition for different times of relaxation has been performed. The model for the fixed relaxation time based on the experimentally determined radius of liquid droplets was compared with the model of dynamically changing relaxation time, calculated by the formula (7) and depending on local parameters. It is shown that the relaxation time varies significantly depending on the thermodynamic conditions of the two-phase medium in the course of outflowing. The application of the proposed model with dynamic relaxation time leads to qualitatively correct results. The model can be used for both vaporization and condensation processes. It is shown that the model can be improved on the basis of processing experimental data on the distribution of the droplet sizes formed during the breaking up of the liquid jet.

Phase Space Approach to Dynamics of Interacting Fermions

NASA Astrophysics Data System (ADS)

Davidson, Shainen; Sels, Dries; Kasper, Valentin; Polkovnikov, Anatoli

Understanding the behavior of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of this. Already in equilibrium, fermions are notoriously hard to handle due to the sign problem. Out of equilibrium, an important outstanding problem is the efficient numerical simulation of the dynamics of these systems. In this work we develop a new semiclassical phase-space approach (a.k.a. the truncated Wigner approximation) for simulating the dynamics of interacting lattice fermions in arbitrary dimensions. We demonstrate the strength of the method by comparing the results to exact diagonalization (ED) on small 1D and 2D systems. We furthermore present results on Many-Body Localized (MBL) systems in 1D and 2D, and demonstrate how the method can be used to determine the MBL transition.

Micelle Morphology and Mechanical Response of Triblock Gels

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

Seitz, Michelle E.; Burghardt, Wesley R.; Shull, Kenneth R.

2010-01-12

The effect of polymer concentration on mechanical response and micelle morphology of ABA and AB copolymers in B-selective solvents has been systematically studied. Micelle morphology was determined using a combination of small-angle X-ray scattering, shear, and birefringence while mechanical response at low and high strains was determined using indentation techniques. Self-consistent field theory calculations were used to determine micelle volume fraction profiles and to construct an equilibrium phase map. The transition from spherical to cylindrical micelles increases the triblock gel modulus and energy dissipation. Combining knowledge of gel relaxation time, which determines the rate at which the gel can equilibratemore » its micelle structure, with the equilibrium phase map allows estimation of the experimental temperatures and time scales over which kinetic trapping will arrest micelle structure evolution. Kinetic trapping enables cylindrical morphologies to be obtained at significantly lower polymer fractions than is possible in equilibrated systems.« less

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

Equation of state and phase diagram of carbon

NASA Astrophysics Data System (ADS)

Averin, A. B.; Dremov, V. V.; Samarin, S. I.; Sapozhnikov, A. T.

1996-05-01

Thermodynamically consistent equation of state (EOS) for graphite and diamond is proposed. The EOS satisfactorily describes experimental data on shock compression, heat capacity, thermal expansion and phase equilibrium and can be used in mathematical models and computer codes for calculation of graphite-diamond phase transition under dynamic loading. Monte-Carlo calculations of diamond thermodynamic properties have been carried out to check correctness of the EOS in the regions of phase diagram where experimental data are absent. On the basis of the EOS and Grover's model of liquid state the EOS of liquid carbon have been constructed and carbon phase diagram (graphite and diamond melting curves and triple point) have been calculated. Comparison of calculated and experimental Hugoniots has stated a question about diamond melting curve.

In situ Investigation of Magnetism in Metastable Phases of Levitated Fe83 B17 During Solidification

NASA Astrophysics Data System (ADS)

Quirinale, D. G.; Messina, D.; Rustan, G. E.; Kreyssig, A.; Prozorov, R.; Goldman, A. I.

2017-11-01

In situ measurements of structure, density, and magnetization on samples of Fe83 B17 using an electrostatic levitation furnace allow us to identify and correlate the magnetic and structural transitions in this system during its complex solidification process. In particular, we identify magnetic ordering in the metastable Fe23 B6 /fcc Fe coherently grown structures and primitive tetragonal Fe3 B metastable phase in addition to characterizing the equilibrium Fe2 B phase. Our measurements demonstrate that the incorporation of a tunnel-diode oscillator circuit within an electrostatic levitation furnace enables investigations of the physical properties of high-temperature metastable structures.

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.

Melting, glass transition, and apparent heat capacity of α-D-glucose by thermal analysis.

PubMed

Magoń, A; Pyda, M

2011-11-29

The thermal behaviors of α-D-glucose in the melting and glass transition regions were examined utilizing the calorimetric methods of standard differential scanning calorimetry (DSC), standard temperature-modulated differential scanning calorimetry (TMDSC), quasi-isothermal temperature-modulated differential scanning calorimetry (quasi-TMDSC), and thermogravimetric analysis (TGA). The quantitative thermal analyses of experimental data of crystalline and amorphous α-D-glucose were performed based on heat capacities. The total, apparent and reversingheat capacities, and phase transitions were evaluated on heating and cooling. The melting temperature (T(m)) of a crystalline carbohydrate such as α-D-glucose, shows a heating rate dependence, with the melting peak shifted to lower temperature for a lower heating rate, and with superheating of around 25K. The superheating of crystalline α-D-glucose is observed as shifting the melting peak for higher heating rates, above the equilibrium melting temperature due to of the slow melting process. The equilibrium melting temperature and heat of fusion of crystalline α-D-glucose were estimated. Changes of reversing heat capacity evaluated by TMDSC at glass transition (T(g)) of amorphous and melting process at T(m) of fully crystalline α-D-glucose are similar. In both, the amorphous and crystalline phases, the same origin of heat capacity changes, in the T(g) and T(m) area, are attributable to molecular rotational motion. Degradation occurs simultaneously with the melting process of the crystalline phase. The stability of crystalline α-D-glucose was examined by TGA and TMDSC in the melting region, with the degradation shown to be resulting from changes of mass with temperature and time. The experimental heat capacities of fully crystalline and amorphous α-D-glucose were analyzed in reference to the solid, vibrational, and liquid heat capacities, which were approximated based on the ATHAS scheme and Data Bank. Copyright © 2011 Elsevier Ltd. All rights reserved.

Microgravity Studies of Liquid-Liquid Phase Transitions in Alumina-Yttria Melts

NASA Technical Reports Server (NTRS)

Guynes, Buddy (Technical Monitor); Weber, Richard; Nordine, Paul

2004-01-01

The scientific objective of this research is to increase the fundamental knowledge base for liquid- phase processing of technologically important oxide materials. The experimental objective is to define conditions and hardware requirements for microgravity flight experiments to test and expand the experimental hypotheses that: 1. Liquid phase transitions can occur in undercooled melts by a diffusionless process. 2. Onset of the liquid phase transition is accompanied by a large change in the temperature dependence of melt viscosity. Experiments on undercooled YAG (Y3A15012)- and rare earth oxide aluminate composition liquids demonstrated a large departure from an Arrhenian temperature dependence of viscosity. Liquid YAG is nearly inviscid at its 2240 K melting point. Glass fibers were pulled from melts undercooled by ca. 600 K indicating that the viscosity is on the order of 100 Pans (1000 Poise) at 1600 K. This value of viscosity is 500 times greater than that obtained by extrapolation of data for temperatures above the melting point of YAG. These results show that the liquids are extremely fragile and that the onset of the highly non-Arrhenian viscosity-temperature relationship occurs at a temperature considerably below the equilibrium melting point of the solid phases. Further results on undercooled alumina-yttria melts containing 23-42 mole % yttrium oxide indicate that a congruent liquid-liquid phase transition occurs in the undercooled liquids. The rates of transition are inconsistent with a diffusion-limited process. This research is directed to investigation of the scientifically interesting phenomena of polyamorphism and fragility in undercooled rare earth oxide aluminum oxide liquids. The results bear on the technologically important problem of producing high value rare earth-based optical materials.

Relating hydrogen-bonding interactions with the phase behavior of naproxen/PVP K 25 solid dispersions: evaluation of solution-cast and quench-cooled films.

PubMed

Paudel, Amrit; Nies, Erik; Van den Mooter, Guy

2012-11-05

In this work, we investigated the relationship between various intermolecular hydrogen-bonding (H-bonding) interactions and the miscibility of the model hydrophobic drug naproxen with the hydrophilic polymer polyvinylpyrrolidone (PVP) across an entire composition range of solid dispersions prepared by quasi-equilibrium film casting and nonequilibrium melt quench cooling. The binary phase behavior in solid dispersions exhibited substantial processing method dependence. The solid state solubility of crystalline naproxen in PVP to form amorphous solid dispersions was 35% and 70% w/w naproxen in solution-cast films and quench-cooled films, respectively. However, the presence of a single mixed phase glass transition indicated the amorphous miscibility to be 20% w/w naproxen for the films, beyond which amorphous-amorphous and/or crystalline phase separations were apparent. This was further supported by the solution state interactions data such as PVP globular size distribution and solution infrared spectral profiles. The borderline melt composition showed cooling rate dependence of amorphization. The glass transition and melting point depression profiles of the system were treated with the analytical expressions based on Flory-Huggins mixing theory to interpolate the equilibrium solid solubility. FTIR analysis and subsequent spectral deconvolution revealed composition and miscibility dependent variations in the strength of drug-polymer intermolecular H-bonding. Two types of H-bonded populations were evidenced from 25% w/w and 35% w/w naproxen in solution-cast films and quench-cooled films, respectively, with the higher fraction of strongly H-bonded population in the drug rich domains of phase separated amorphous film compositions and highly drug loaded amorphous quench-cooled dispersions.

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.

Femtosecond Optical and X-Ray Measurement of the Semiconductor-to-Metal Transition in VO2

NASA Astrophysics Data System (ADS)

Cavalleri, Andrea; Toth, Csaba; Squier, Jeff; Siders, Craig; Raksi, Ferenc; Forget, Patrick; Kieffer, Jean-Claude

2001-03-01

While the use of ultrashort visible pulses allows access to ultrafast changes in the optical properties during phase transitions, measurement of the correlation between atomic movement and electronic rearrangement has proven more elusive. Here, we report on the conjunct measurement of ultrafast electronic and structural dynamics during a semiconductor-to-metal phase transition in VO2. Rearrangement of the unit cell from monoclinic to rutile (measured by ultrafast x-ray diffraction) is accompanied by a sharp increase in the electrical conductivity and perturbation of the optical properties (measured with ultrafast visible spectroscopy). Ultrafast x-ray diffraction experiments were performed using femtosecond bursts of Cu-Ka from a laser generated plasma source. A clear rise of the diffraction signal originating from the impulsively generated metallic phase was observable on the sub-picosecond timescale. Optical experiments were performed using time-resolved microscopy, providing temporally and spatially resolved measurements of the optical reflectivity at 800 nm. The data indicate that the reflectivity of the low-temperature semiconducting solid is driven to that of the equilibrium, high-temperature metallic phase within 400 fs after irradiation with a 50-fs laser pulse at fluences in excess of 10 mJ/cm2. In conclusion, the data presented in this contribution suggest that the semiconductor-to-metal transition in VO2 occurs within 500 fs after laser-irradiation. A nonthermal physical mechanism governs the re-arrangement.

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

DOE PAGES

Teichert, Gregory H.; Gunda, N. S. Harsha; Rudraraju, Shiva; ...

2016-12-18

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energymore » data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. As a result, spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.« less

Target design for materials processing very far from equilibrium

NASA Astrophysics Data System (ADS)

Barnard, John J.; Schenkel, Thomas

2016-10-01

Local heating and electronic excitations can trigger phase transitions or novel material states that can be stabilized by rapid quenching. An example on the few nanometer scale are phase transitions induced by the passage of swift heavy ions in solids where nitrogen-vacancy color centers form locally in diamonds when ions heat the diamond matrix to warm dense matter conditions at 0.5 eV. We optimize mask geometries for target materials such as silicon and diamond to induce phase transitions by intense ion pulses (e. g. from NDCX-II or from laser-plasma acceleration). The goal is to rapidly heat a solid target volumetrically and to trigger a phase transition or local lattice reconstruction followed by rapid cooling. The stabilized phase can then be studied ex situ. We performed HYDRA simulations that calculate peak temperatures for a series of excitation conditions and cooling rates of crystal targets with micro-structured masks. A simple analytical model, that includes ion heating and radial, diffusive cooling, was developed that agrees closely with the HYDRA simulations. The model gives scaling laws that can guide the design of targets over a wide range of parameters including those for NDCX-II and the proposed BELLA-i. This work was performed under the auspices of the U.S. DOE under contracts DE-AC52-07NA27344 (LLNL), DE-AC02-05CH11231 (LBNL) and was supported by the US DOE Office of Science, Fusion Energy Sciences. LLNL-ABS-697271.

Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Errington, Jeffrey R.

2003-06-01

An approach for directly determining the liquid-vapor phase equilibrium of a model system at any temperature along the coexistence line is described. The method relies on transition matrix Monte Carlo ideas developed by Fitzgerald, Picard, and Silver [Europhys. Lett. 46, 282 (1999)]. During a Monte Carlo simulation attempted transitions between states along the Markov chain are monitored as opposed to tracking the number of times the chain visits a given state as is done in conventional simulations. Data collection is highly efficient and very precise results are obtained. The method is implemented in both the grand canonical and isothermal-isobaric ensemble. The main result from a simulation conducted at a given temperature is a density probability distribution for a range of densities that includes both liquid and vapor states. Vapor pressures and coexisting densities are calculated in a straightforward manner from the probability distribution. The approach is demonstrated with the Lennard-Jones fluid. Coexistence properties are directly calculated at temperatures spanning from the triple point to the critical point.

Soft matter in hard confinement: phase transition thermodynamics, structure, texture, diffusion and flow in nanoporous media.

PubMed

Huber, Patrick

2015-03-18

Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation, crystallisation, self-diffusion, and structural phase transitions as well as selected aspects of the emerging field of spatially confined, non-equilibrium physics, i.e. the rheology of liquids, capillarity-driven flow phenomena, and imbibition front broadening in nanoporous materials. The observations in the nanoscale systems are related to the corresponding bulk phenomenologies. The complexity of the confined molecular species is varied from simple building blocks, like noble gas atoms, normal alkanes and alcohols to liquid crystals, polymers, ionic liquids, proteins and water. Mostly, experiments with mesoporous solids of alumina, gold, carbon, silica, and silicon with pore diameters ranging from a few up to 50 nm are presented. The observed peculiarities of nanopore-confined condensed matter are also discussed with regard to applications. A particular emphasis is put on texture formation upon crystallisation in nanoporous media, a topic both of high fundamental interest and of increasing nanotechnological importance, e.g. for the synthesis of organic/inorganic hybrid materials by melt infiltration, the usage of nanoporous solids in crystal nucleation or in template-assisted electrochemical deposition of nano structures.

Soft matter in hard confinement: phase transition thermodynamics, structure, texture, diffusion and flow in nanoporous media

NASA Astrophysics Data System (ADS)

Huber, Patrick

2015-03-01

Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation, crystallisation, self-diffusion, and structural phase transitions as well as selected aspects of the emerging field of spatially confined, non-equilibrium physics, i.e. the rheology of liquids, capillarity-driven flow phenomena, and imbibition front broadening in nanoporous materials. The observations in the nanoscale systems are related to the corresponding bulk phenomenologies. The complexity of the confined molecular species is varied from simple building blocks, like noble gas atoms, normal alkanes and alcohols to liquid crystals, polymers, ionic liquids, proteins and water. Mostly, experiments with mesoporous solids of alumina, gold, carbon, silica, and silicon with pore diameters ranging from a few up to 50 nm are presented. The observed peculiarities of nanopore-confined condensed matter are also discussed with regard to applications. A particular emphasis is put on texture formation upon crystallisation in nanoporous media, a topic both of high fundamental interest and of increasing nanotechnological importance, e.g. for the synthesis of organic/inorganic hybrid materials by melt infiltration, the usage of nanoporous solids in crystal nucleation or in template-assisted electrochemical deposition of nano structures.

Heterogeneous to homogeneous melting transition visualized with ultrafast electron diffraction

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

None

The ultrafast laser excitation of matters leads to non-equilibrium states with complex solid-liquid phase transition dynamics. We used electron diffraction at mega-electronvolt energies to visualize the ultrafast melting of gold on the atomic scale length. For energy densities approaching the irreversible melting regime, we first observed heterogeneous melting on time scales of 100 ps to 1000 ps, transitioning to homogeneous melting that occurs catastrophically within 10-20 ps at higher energy densities. We showed evidence for the heterogeneous coexistence of solid and liquid. We determined the ion and electron temperature evolution and found superheated conditions. Our results constrain the electron-ion couplingmore » rate, determine the Debye temperature and reveal the melting sensitivity to nucleation seeds.« less

Metastable liquid-liquid transition in a molecular model of water

NASA Astrophysics Data System (ADS)

Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang; Car, Roberto; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

2014-06-01

Liquid water's isothermal compressibility and isobaric heat capacity, and the magnitude of its thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing point. Many experimental, theoretical and computational studies have sought to understand the molecular origin and implications of this anomalous behaviour. Of the different theoretical scenarios put forward, one posits the existence of a first-order phase transition that involves two forms of liquid water and terminates at a critical point located at deeply supercooled conditions. Some experimental evidence is consistent with this hypothesis, but no definitive proof of a liquid-liquid transition in water has been obtained to date: rapid ice crystallization has so far prevented decisive measurements on deeply supercooled water, although this challenge has been overcome recently. Computer simulations are therefore crucial for exploring water's structure and behaviour in this regime, and have shown that some water models exhibit liquid-liquid transitions and others do not. However, recent work has argued that the liquid-liquid transition has been mistakenly interpreted, and is in fact a liquid-crystal transition in all atomistic models of water. Here we show, by studying the liquid-liquid transition in the ST2 model of water with the use of six advanced sampling methods to compute the free-energy surface, that two metastable liquid phases and a stable crystal phase exist at the same deeply supercooled thermodynamic condition, and that the transition between the two liquids satisfies the thermodynamic criteria of a first-order transition. We follow the rearrangement of water's coordination shell and topological ring structure along a thermodynamically reversible path from the low-density liquid to cubic ice. We also show that the system fluctuates freely between the two liquid phases rather than crystallizing. These findings provide unambiguous evidence for a liquid-liquid transition in the ST2 model of water, and point to the separation of time scales between crystallization and relaxation as being crucial for enabling it.

Metastable liquid-liquid transition in a molecular model of water.

PubMed

Palmer, Jeremy C; Martelli, Fausto; Liu, Yang; Car, Roberto; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G

2014-06-19

Liquid water's isothermal compressibility and isobaric heat capacity, and the magnitude of its thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing point. Many experimental, theoretical and computational studies have sought to understand the molecular origin and implications of this anomalous behaviour. Of the different theoretical scenarios put forward, one posits the existence of a first-order phase transition that involves two forms of liquid water and terminates at a critical point located at deeply supercooled conditions. Some experimental evidence is consistent with this hypothesis, but no definitive proof of a liquid-liquid transition in water has been obtained to date: rapid ice crystallization has so far prevented decisive measurements on deeply supercooled water, although this challenge has been overcome recently. Computer simulations are therefore crucial for exploring water's structure and behaviour in this regime, and have shown that some water models exhibit liquid-liquid transitions and others do not. However, recent work has argued that the liquid-liquid transition has been mistakenly interpreted, and is in fact a liquid-crystal transition in all atomistic models of water. Here we show, by studying the liquid-liquid transition in the ST2 model of water with the use of six advanced sampling methods to compute the free-energy surface, that two metastable liquid phases and a stable crystal phase exist at the same deeply supercooled thermodynamic condition, and that the transition between the two liquids satisfies the thermodynamic criteria of a first-order transition. We follow the rearrangement of water's coordination shell and topological ring structure along a thermodynamically reversible path from the low-density liquid to cubic ice. We also show that the system fluctuates freely between the two liquid phases rather than crystallizing. These findings provide unambiguous evidence for a liquid-liquid transition in the ST2 model of water, and point to the separation of time scales between crystallization and relaxation as being crucial for enabling it.

Equipartition terms in transition path ensemble: Insights from molecular dynamics simulations of alanine dipeptide.

PubMed

Li, Wenjin

2018-02-28

Transition path ensemble consists of reactive trajectories and possesses all the information necessary for the understanding of the mechanism and dynamics of important condensed phase processes. However, quantitative description of the properties of the transition path ensemble is far from being established. Here, with numerical calculations on a model system, the equipartition terms defined in thermal equilibrium were for the first time estimated in the transition path ensemble. It was not surprising to observe that the energy was not equally distributed among all the coordinates. However, the energies distributed on a pair of conjugated coordinates remained equal. Higher energies were observed to be distributed on several coordinates, which are highly coupled to the reaction coordinate, while the rest were almost equally distributed. In addition, the ensemble-averaged energy on each coordinate as a function of time was also quantified. These quantitative analyses on energy distributions provided new insights into the transition path ensemble.

Communication: Glass transition and melting lines of an ionic liquid

NASA Astrophysics Data System (ADS)

Lima, Thamires A.; Faria, Luiz F. O.; Paschoal, Vitor H.; Ribeiro, Mauro C. C.

2018-05-01

The phase diagram of the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesufonyl)imide, [Pyrr1,4][NTf2], was explored by synchroton X-ray diffraction and Raman scattering measurements as a function of temperature and pressure. Glass transition Tg(p) and melting Tm(p) temperatures were obtained from atmospheric pressure up to ca. 2.0 GPa. We found that both the Tg(p) and Tm(p) curves follow essentially the same pressure dependence. The similarity of pressure coefficients, dTg/dp ≈ dTm/dp, is explained within the non-equilibrium thermodynamics approach for the glass transition by assuming that one of the Ehrenfest equations is appropriated for Tg(p), whereas Tm(p) follows the Clausius-Clapeyron equation valid for the first-order transitions. The results highlight that ionic liquids are excellent model systems to address fundamental questions related to the glass transition.

Communication: Glass transition and melting lines of an ionic liquid.

PubMed

Lima, Thamires A; Faria, Luiz F O; Paschoal, Vitor H; Ribeiro, Mauro C C

2018-05-07

The phase diagram of the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesufonyl)imide, [Pyrr 1,4 ][NTf 2 ], was explored by synchroton X-ray diffraction and Raman scattering measurements as a function of temperature and pressure. Glass transition T g (p) and melting T m (p) temperatures were obtained from atmospheric pressure up to ca. 2.0 GPa. We found that both the T g (p) and T m (p) curves follow essentially the same pressure dependence. The similarity of pressure coefficients, dT g /dp ≈ dT m /dp, is explained within the non-equilibrium thermodynamics approach for the glass transition by assuming that one of the Ehrenfest equations is appropriated for T g (p), whereas T m (p) follows the Clausius-Clapeyron equation valid for the first-order transitions. The results highlight that ionic liquids are excellent model systems to address fundamental questions related to the glass transition.

Thermodynamic and kinetic theory of nucleation, deliquescence and efflorescence transitions in the ensemble of droplets on soluble particles.

PubMed

Shchekin, Alexander K; Shabaev, Ilya V; Hellmuth, Olaf

2013-02-07

Thermodynamic and kinetic peculiarities of nucleation, deliquescence and efflorescence transitions in the ensemble of droplets formed on soluble condensation nuclei from a solvent vapor have been considered. The interplay of the effects of solubility and the size of condensation nuclei has been analyzed. Activation barriers for the deliquescence and phase transitions and for the reverse efflorescence transition have been determined as functions of the relative humidity of the vapor-gas atmosphere, initial size, and solubility of condensation nuclei. It has been demonstrated that, upon variations in the relative humidity of the atmosphere, the crossover in thermodynamically stable and unstable variables of the droplet state takes place. The physical meaning of stable and unstable variables has been clarified. The kinetic equations for establishing equilibrium and steady distributions of binary droplets have been solved. The specific times for relaxation, deliquescence and efflorescence transitions have been calculated.

Thermodynamic properties of gas-condensate system with abnormally high content of heavy hydrocarbons

NASA Astrophysics Data System (ADS)

Zanochuev, S. A.; Shabarov, A. B.; Podorozhnikov, S. Yu; Zakharov, A. A.

2018-05-01

Gas-condensate systems (GCS) with an abnormally high content of heavy hydrocarbons are characterized by a sharp change in both phase and component compositions with an insignificant decrease in pressure below the start pressure of the phase transitions (the beginning of condensation). Calculation methods for describing the phase behavior of such systems are very sensitive to the quality of the initial information. The uncertainty of the input data leads not only to significant errors in the forecast of phase compositions, but also to an incorrect phase state estimation of the whole system. The research presents the experimental thermodynamic parameters of the GCS of the BT reservoirs on the Beregovoye field, obtained at the phase equilibrium facility. The data contribute to the adaptation of the calculated models of the phase behavior of the GCS with a change in pressure.

Stability of the bcc phase of 4He close to the melting curve: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Belonoshko, A. B.; Koči, L.; Rosengren, A.

2012-01-01

We have investigated whether the Aziz [J. Chem. Phys.JCPSA60021-960610.1063/1.438007 70, 4330 (1979)] model for 4He renders the body-centered cubic phase more stable than the face-centered cubic phase in the proximity of the melting curve. Using molecular dynamics, we have simulated these solid phases in equilibrium with the liquid at a number of densities. In contrast to previous free energy molecular dynamics calculations, the model stabilizes the body-centered cubic phase. The stability field is just 5∘ wide below the melting curve at pressures around 140 Kbar and about 70∘ wide at pressures around 750 Kbar. Considering that the body-centered cubic phase is dynamically unstable at low temperature, this result bears striking similarities to transition metal phase diagrams.

Quantum order, entanglement and localization in many-body systems

NASA Astrophysics Data System (ADS)

Khemani, Vedika

The interplay of disorder and interactions can have remarkable effects on the physics of quantum systems. A striking example is provided by the long conjectured--and recently confirmed--phenomenon of many-body localization. Many-body localized (MBL) phases violate foundational assumptions about ergodicity and thermalization in interacting systems, and represent a new frontier for non-equilibrium quantum statistical mechanics. We start with a study of the dynamical response of MBL phases to time-dependent perturbations. We find that that an asymptotically slow, local perturbation induces a highly non-local response, a surprising result for a localized insulator. A complementary calculation in the linear-response regime elucidates the structure of many-body resonances contributing to the dynamics of this phase. We then turn to a study of quantum order in MBL systems. It was shown that localization can allow novel high-temperature phases and phase transitions that are disallowed in equilibrium. We extend this idea of "localization protected order'' to the case of symmetry-protected topological phases and to the elucidation of phase structure in periodically driven Floquet systems. We show that Floquet systems can display nontrivial phases, some of which show a novel form of correlated spatiotemporal order and are absolutely stable to all generic perturbations. The next part of the thesis addresses the role of quantum entanglement, broadly speaking. Remarkably, it was shown that even highly-excited MBL eigenstates have low area-law entanglement. We exploit this feature to develop tensor-network based algorithms for efficiently computing and representing highly-excited MBL eigenstates. We then switch gears from disordered, localized systems and examine the entanglement Hamiltonian and its low energy spectrum from a statistical mechanical lens, particularly focusing on issues of universality and thermalization. We close with two miscellaneous results on topologically ordered phases. The first studies the nonequilibrium "Kibble-Zurek'' dynamics resulting from driving a system through a phase transition from a topologically ordered phase to a trivial one at a finite rate. The second shows that the four-state Potts model on the pyrochlore lattice exhibits a "Coulomb Phase'' characterized by three emergent gauge fields.

Statistical mechanics of self-driven Carnot cycles.

PubMed

Smith, E

1999-10-01

The spontaneous generation and finite-amplitude saturation of sound, in a traveling-wave thermoacoustic engine, are derived as properties of a second-order phase transition. It has previously been argued that this dynamical phase transition, called "onset," has an equivalent equilibrium representation, but the saturation mechanism and scaling were not computed. In this work, the sound modes implementing the engine cycle are coarse-grained and statistically averaged, in a partition function derived from microscopic dynamics on criteria of scale invariance. Self-amplification performed by the engine cycle is introduced through higher-order modal interactions. Stationary points and fluctuations of the resulting phenomenological Lagrangian are analyzed and related to background dynamical currents. The scaling of the stable sound amplitude near the critical point is derived and shown to arise universally from the interaction of finite-temperature disorder, with the order induced by self-amplification.

Nobody knew turbulent transition could be so complicated

NASA Astrophysics Data System (ADS)

Barkley, Dwight

2017-11-01

Explaining the route to turbulence in wall-bounded shear flows has been a long and tortuous journey. After years of missteps, controversies, and uncertainties, we are at last converging on a unified and fascinating picture of transition in flows such as pipes, channels, and ducts. Classically, subcritical transition (such as in a pipe), was thought to imply a discontinuous route to turbulence. We now know that this is not the case - subcritical shear flows may, and often do, exhibit continuous transition. I will discuss recent developments in experiments, simulations, and theory that have established a deep connection between transition in subcritical shear flows and a class of non-equilibrium statistical phase transitions known as directed percolation. From this we understand how to define precise critical points for systems without linear instabilities and how to characterize the onset of turbulence in terms of non-trivial, but universal power laws. I will discuss the physics responsible for the complex turbulent structures ubiquitously observed near transition and end with thoughts on outstanding open questions.

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.

Determining phase diagrams of gas-liquid systems using a microfluidic PVT.

PubMed

Mostowfi, Farshid; Molla, Shahnawaz; Tabeling, Patrick

2012-11-07

A novel microfluidic device designed for analyzing phase diagrams of gas-liquid systems (PVT or pressure-volume-temperature measurements) is described. The method mimics the phase transition of a reservoir fluid as it travels through the wellbore from the formation to the surface. The device consists of a long serpentine microchannel etched in a silicon substrate. The local pressure inside the channel is measured using membrane-based optical pressure sensors positioned along the channel. Geometrical restrictions are placed along the microchannel in order to nucleate bubbles when nucleation conditions are met, thus preventing the development of a supersaturation state in the channel. We point out that a local equilibrium state between gas and liquid phases is achieved, which implies that equilibrium properties can be directly measured on the chip. We analyze different mixtures of hydrocarbon systems and, consistently with the preceding analysis, obtain excellent agreement between our technique and conventional measurements. From a practical viewpoint (important for the relevance of the technology), we observe that the measurement time of thermodynamic properties of gas-liquid systems is reduced from hours to minutes with the present device without compromising the measurement accuracy.

Phase equilibria in polymer-blend thin films

NASA Astrophysics Data System (ADS)

Clarke, Nigel; Souche, Mireille

2010-03-01

To describe equilibrium concentration profiles in thin films of polymer mixtures, we propose a Hamiltonian formulation of the Flory-Huggins-de Gennes theory describing a polymer blend thin film. We first focus on the case of 50:50 polymer blends confined between anti-symmetric walls. The different phases of the system and the transitions between them, including finite size effects, are systematically studied through their relation with the geometry of the Hamiltonian flow in phase space. This method provides an easy and efficient way, with strong graphical insight, to infer the qualitative physical behavior of polymer blend thin films. The addition of a further degree of freedom in the system, namely a solvent, may result in a chaotic behavior of the system, characterized by the existence of solutions with exponential sensitivity to initial conditions. Such solutions and there subsequent contribution to the out-of-equilibrium dynamics of the system are well described in Hamiltonian formalism. A fully consistent treatment of the Flory-Huggins-de Gennes theory of thin film polymer blend solutions, in the spirit of the Hamiltonian approach will be presented. 1. M. Souche and N. Clarke, J. Chem. Phys., submitted.

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

NASA Astrophysics Data System (ADS)

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

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

Phase diagram, correlation gap, and critical properties of the coulomb glass.

PubMed

Goethe, Martin; Palassini, Matteo

2009-07-24

We investigate the lattice Coulomb glass model in three dimensions via Monte Carlo simulations. No evidence for an equilibrium glass phase is found down to very low temperatures, although the correlation length increases rapidly near T = 0. A charge-ordered phase exists at low disorder. The transition to this phase is consistent with the random field Ising universality class, which shows that the interaction is effectively screened at moderate temperature. For large disorder, the single-particle density of states near the Coulomb gap satisfies the scaling relation g(epsilon, T) = T;{delta}f(|epsilon|/T) with delta = 2.01 +/- 0.05 in agreement with the prediction of Efros and Shklovskii. For decreasing disorder, a crossover to a larger effective exponent occurs due to the proximity of the charge-ordered phase.

Phase diagram, correlation gap, and critical properties of the Coulomb glass

NASA Astrophysics Data System (ADS)

Palassini, Matteo; Goethe, Martin

2009-03-01

We investigate the lattice Coulomb glass model in three dimensions via extensive Monte Carlo simulations. 1. No evidence for an equilibrium glass phase is found down to very low temperatures, contrary to mean-field predictions, although the correlation length increases rapidly near T=0. 2. The single-particle density of states near the Coulomb gap satisfies the scaling law g(e,T)=T^λf(e/T) with λ 2.2. 3. A charge-ordered phase exists at low disorder. The phase transition from the fluid to the charge ordered phase is consistent with the Random Field Ising universality class, which shows that the interaction is effectively screened at moderate temperature. Results from nonequilibrium simulations will also be briefly discussed. Reference: M.Goethe and M.Palassini, arXiv:0810.1047

REVIEWS OF TOPICAL PROBLEMS: Order-disorder transformations and phase equilibria in strongly nonstoichiometric compounds

NASA Astrophysics Data System (ADS)

Gusev, Aleksandr I.

2000-01-01

Data on order-disorder phase transformations in strongly nonstoichiometric carbides and nitrides MXy (X=C, N) of Group IV and V transition metals at temperatures below 1300-1400 K are reviewed. The order-parameter functional method as applied to atomic and vacancy ordering in strongly nonstoichiometric MXy compounds and to phase equilibrium calculations for M-X systems is discussed. Phase diagram calculations for the Ti-C, Zr-C, Hf-C, V-C, Nb-C, Ta-C, Ti-N, and Ti-B-C systems (with the inclusion of the ordering of nonstoichiometric carbides and nitrides) and those for pseudobinary carbide M(1)C-M(2)C systems are presented. Heat capacity, electrical resistivity and magnetic susceptibility changes at reversible order-disorder phase transformations in nonstoichiometric carbides are considered.

Merging of independent condensates: disentangling the Kibble-Zurek mechanism

NASA Astrophysics Data System (ADS)

Ville, Jean-Loup; Aidelsburger, Monika; Saint-Jalm, Raphael; Nascimbene, Sylvain; Beugnon, Jerome; Dalibard, Jean

2017-04-01

An important step in the study of out-of-equilibrium physics is the Kibble-Zurek theory which describes a system after a quench through a second-order phase transition. This was studied in our group with a temperature quench across the normal-to-superfluid phase transition in an annular trap geometry, inducing the formation of supercurrents. Their magnitude and direction were detected by measuring spiral patterns resulting from the interference of the ring-shaped condensate with a central reference disk. According to the KZ mechanism domains of phase are created during the quench, with a characteristic size depending of its duration. In our case this results in a stochastic formation of supercurrents depending on the relative phases of the domains. As a next step of this study, we now design ourselves the patches thanks to our tunable trapping potential. We control both the number of condensates to be merged (from one to twelve) and their merging time. We report an increase of the vorticity in the ring for an increased number of patches compatible with a random phase model. We further investigate the time required by the phase to homogenize between two condensates.

In situ Investigation of Magnetism in Metastable Phases of Levitated Fe 83 B 17 During Solidification

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

Quirinale, D. G.; Messina, D.; Rustan, G. E.

In situ measurements of structure, density, and magnetization on samples of Fe 83 B 17 using an electrostatic levitation furnace allow us to identify and correlate the magnetic and structural transitions in this system during its complex solidification process. In particular, we identify magnetic ordering in the metastable Fe 23 B 6 / fcc Fe coherently grown structures and primitive tetragonal Fe 3 B metastable phase in addition to characterizing the equilibrium Fe 2 B phase. Our measurements demonstrate that the incorporation of a tunnel-diode oscillator circuit within an electrostatic levitation furnace enables investigations of the physical properties of high-temperaturemore » metastable structures.« less

The $-game

NASA Astrophysics Data System (ADS)

Vitting Andersen, J.; Sornette, D.

2003-01-01

We propose a payoff function extending Minority Games (MG) that captures the competition between agents to make money. In contrast with previous MG, the best strategies are not always targeting the minority but are shifting opportunistically between the minority and the majority. The emergent properties of the price dynamics and of the wealth of agents are strikingly different from those found in MG. As the memory of agents is increased, we find a phase transition between a self-sustained speculative phase in which a ``stubborn majority'' of agents effectively collaborate to arbitrage a market-maker for their mutual benefit and a phase where the market-maker always arbitrages the agents. A subset of agents exhibit a sustained non-equilibrium risk-return profile.

Emergence of the bifurcation structure of a Langmuir-Blodgett transfer model

NASA Astrophysics Data System (ADS)

Köpf, Michael H.; Thiele, Uwe

2014-11-01

We explore the bifurcation structure of a modified Cahn-Hilliard equation that describes a system that may undergo a first-order phase transition and is kept permanently out of equilibrium by a lateral driving. This forms a simple model, e.g., for the deposition of stripe patterns of different phases of surfactant molecules through Langmuir-Blodgett transfer. Employing continuation techniques the bifurcation structure is numerically investigated using the non-dimensional transfer velocity as the main control parameter. It is found that the snaking structure of steady front states is intertwined with a large number of branches of time-periodic solutions that emerge from Hopf or period-doubling bifurcations and end in global bifurcations (sniper and homoclinic). Overall the bifurcation diagram has a harp-like appearance. This is complemented by a two-parameter study in non-dimensional transfer velocity and domain size (as a measure of the distance to the phase transition threshold) that elucidates through which local and global codimension 2 bifurcations the entire harp-like structure emerges.

Symmetry Guide to Ferroaxial Transitions

NASA Astrophysics Data System (ADS)

Hlinka, J.; Privratska, J.; Ondrejkovic, P.; Janovec, V.

2016-04-01

The 212 species of the structural phase transitions with a macroscopic symmetry breaking are inspected with respect to the occurrence of the ferroaxial order parameter, the electric toroidal moment. In total, 124 ferroaxial species are found, some of them being also fully ferroelectric (62) or fully ferroelastic ones (61). This ensures a possibility of electrical or mechanical switching of ferroaxial domains. Moreover, there are 12 ferroaxial species that are neither ferroelectric nor ferroelastic. For each species, we have also explicitly worked out a canonical form for a set of representative equilibrium property tensors of polar and axial nature in both high-symmetry and low-symmetry phases. This information was gathered into the set of 212 mutually different symbolic matrices, expressing graphically the presence of nonzero independent tensorial components and the symmetry-imposed links between them, for both phases simultaneously. Symmetry analysis reveals the ferroaxiality in several currently debated materials, such as VO2 , LuFe2 O4 , and URu2 Si2 .

Superfluid in a shaken optical lattice: quantum critical dynamics and topological defect engineering

NASA Astrophysics Data System (ADS)

Gaj, Anita; Feng, Lei; Clark, Logan W.; Chin, Cheng

2017-04-01

We present our recent studies of non-equilibrium dynamics in Bose-Einstein condensates using the shaken optical lattice. By increasing the shaking amplitude we observe a quantum phase transition from an ordinary superfluid to an effectively ferromagnetic superfluid composed of discrete domains with different quasi-momentum. We investigate the critical dynamics during which the domain structure and domain walls emerge. We demonstrate the use of a digital micromirror device to deterministically create desired domain structure. Using this technique we develop a clearer picture of the quantum critical dynamics at early times and its impact on the domain structure long after the transition.

Nonequilibrium restoration of duality symmetry in the vicinity of the superconductor-to-insulator transition

NASA Astrophysics Data System (ADS)

Tamir, I.; Doron, A.; Levinson, T.; Gorniaczyk, F.; Tewari, G. C.; Shahar, D.

2017-09-01

The magnetic field driven superconductor-to-insulator transition in thin films is theoretically understood in terms of the notion of vortex-charge duality symmetry. The manifestation of such symmetry is the exchange of roles of current and voltage between the superconductor and the insulator. While experimental evidence obtained from amorphous indium oxide films supported such duality symmetry, it is shown to be broken, counterintuitively, at low temperatures where the insulating phase exhibits discontinuous current-voltage characteristics. Here, we demonstrate that it is possible to effectively restore duality symmetry by driving the system beyond the discontinuity into its high current, far from equilibrium, state.

On the classification of exoplanets according to Safronov number

NASA Astrophysics Data System (ADS)

Öztürk, O.; Erdem, A.

2018-02-01

We reexamine the classification of transiting exoplanets proposed by Hansen & Barman (2007) based on equilibrium temperatures and Safronov numbers. We used more sensitive data, namely, photometric and spectroscopic orbital solutions, of 263 well-known planets given in The Exoplanet Data Explorer, while Hansen & Barman (2007) used data on 18 transiting planets. Diagrams of the planet gravity vs. orbital period, planet gravity vs. equilibrium temperature, and Safronov number vs. equilibrium temperature of the 263 transiting planets show that the division of planets into two classes is indistinct.

Computational study of Ca, Sr and Ba under pressure

NASA Astrophysics Data System (ADS)

Jona, F.; Marcus, P. M.

2006-05-01

A first-principles procedure for the calculation of equilibrium properties of crystals under hydrostatic pressure is applied to Ca, Sr and Ba. The procedure is based on minimizing the Gibbs free energy G (at zero temperature) with respect to the structure at a given pressure p, and hence does not require the equation of state to fix the pressure. The calculated lattice constants of Ca, Sr and Ba are shown to be generally closer to measured values than previous calculations using other procedures. In particular for Ba, where careful and extensive pressure data are available, the calculated lattice parameters fit measurements to about 1% in three different phases, both cubic and hexagonal. Rigid-lattice transition pressures between phases which come directly from the crossing of G(p) curves are not close to measured transition pressures. One reason is the need to include zero-point energy (ZPE) of vibration in G. The ZPE of cubic phases is calculated with a generalized Debye approximation and applied to Ca and Sr, where it produces significant shifts in transition pressures. An extensive tabulation is given of structural parameters and elastic constants from the literature, including both theoretical and experimental results.

Strongly correlated materials.

PubMed

Morosan, Emilia; Natelson, Douglas; Nevidomskyy, Andriy H; Si, Qimiao

2012-09-18

Strongly correlated materials are profoundly affected by the repulsive electron-electron interaction. This stands in contrast to many commonly used materials such as silicon and aluminum, whose properties are comparatively unaffected by the Coulomb repulsion. Correlated materials often have remarkable properties and transitions between distinct, competing phases with dramatically different electronic and magnetic orders. These rich phenomena are fascinating from the basic science perspective and offer possibilities for technological applications. This article looks at these materials through the lens of research performed at Rice University. Topics examined include: Quantum phase transitions and quantum criticality in "heavy fermion" materials and the iron pnictide high temperature superconductors; computational ab initio methods to examine strongly correlated materials and their interface with analytical theory techniques; layered dichalcogenides as example correlated materials with rich phases (charge density waves, superconductivity, hard ferromagnetism) that may be tuned by composition, pressure, and magnetic field; and nanostructure methods applied to the correlated oxides VO₂ and Fe₃O₄, where metal-insulator transitions can be manipulated by doping at the nanoscale or driving the system out of equilibrium. We conclude with a discussion of the exciting prospects for this class of materials. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Transient Structures and Possible Limits of Data Recording in Phase-Change Materials.

PubMed

Hu, Jianbo; Vanacore, Giovanni M; Yang, Zhe; Miao, Xiangshui; Zewail, Ahmed H

2015-07-28

Phase-change materials (PCMs) represent the leading candidates for universal data storage devices, which exploit the large difference in the physical properties of their transitional lattice structures. On a nanoscale, it is fundamental to determine their performance, which is ultimately controlled by the speed limit of transformation among the different structures involved. Here, we report observation with atomic-scale resolution of transient structures of nanofilms of crystalline germanium telluride, a prototypical PCM, using ultrafast electron crystallography. A nonthermal transformation from the initial rhombohedral phase to the cubic structure was found to occur in 12 ps. On a much longer time scale, hundreds of picoseconds, equilibrium heating of the nanofilm is reached, driving the system toward amorphization, provided that high excitation energy is invoked. These results elucidate the elementary steps defining the structural pathway in the transformation of crystalline-to-amorphous phase transitions and describe the essential atomic motions involved when driven by an ultrafast excitation. The establishment of the time scales of the different transient structures, as reported here, permits determination of the possible limit of performance, which is crucial for high-speed recording applications of PCMs.

Diffusion, Absorbing States, and Nonequilibrium Phase Transitions in Range Expansions and Evolution

NASA Astrophysics Data System (ADS)

Lavrentovich, Maxim Olegovich

The spatial organization of a population plays a key role in its evolutionary dynamics and growth. In this thesis, we study the dynamics of range expansions, in which populations expand into new territory. Focussing on microbes, we first consider how nutrients diffuse and are absorbed in a population, allowing it to grow. These nutrients may be absorbed before reaching the population interior, and this "nutrient shielding'' can confine the growth to a thin region on the population periphery. A thin population front implies a small local effective population size and enhanced number fluctuations (or genetic drift). We then study evolutionary dynamics under these growth conditions. In particular, we calculate the survival probability of mutations with a selective advantage occurring at the population front for two-dimensional expansions (e.g., along the surface of an agar plate), and three-dimensional expansions (e.g., an avascular tumor). We also consider the effects of irreversible, deleterious mutations which can lead to the loss of the advantageous mutation in the population via a "mutational meltdown,'' or non-equilibrium phase transition. We examine the effects of an inflating population frontier on the phase transition. Finally, we discuss how spatial dimension and frontier roughness influence range expansions of mutualistic, cross-feeding variants. We find here universal features of the phase diagram describing the onset of a mutualistic phase in which the variants remain mixed at long times.

Numerical study on dusty shock reflection over a double wedge

NASA Astrophysics Data System (ADS)

Yin, Jingyue; Ding, Juchun; Luo, Xisheng

2018-01-01

The dusty shock reflection over a double wedge with different length scales is systematically studied using an adaptive multi-phase solver. The non-equilibrium effect caused by the particle relaxation is found to significantly influence the shock reflection process. Specifically, it behaves differently for double wedges with different length scales of the first wedge L1. For a double wedge with L1 relatively longer than the particle relaxation length λ, the equilibrium shock dominates the shock reflection and seven typical reflection processes are obtained, which is similar to the pure gas counterpart. For a double wedge with L1 shorter than λ, the non-equilibrium effect manifests more evidently, i.e., three parts of the dusty shock system including the frozen shock, the relaxation zone, and the equilibrium shock together dominate the reflection process. As a result, the shock reflection is far more complicated than the pure gas counterpart and eleven transition processes are found under various wedge angles. These findings give a complete description of all possible processes of dusty shock reflection over a double wedge and may be useful for better understanding the non-equilibrium shock reflection over complex structures.

Statistical physics of the spatial Prisoner's Dilemma with memory-aware agents

NASA Astrophysics Data System (ADS)

Javarone, Marco Alberto

2016-02-01

We introduce an analytical model to study the evolution towards equilibrium in spatial games, with `memory-aware' agents, i.e., agents that accumulate their payoff over time. In particular, we focus our attention on the spatial Prisoner's Dilemma, as it constitutes an emblematic example of a game whose Nash equilibrium is defection. Previous investigations showed that, under opportune conditions, it is possible to reach, in the evolutionary Prisoner's Dilemma, an equilibrium of cooperation. Notably, it seems that mechanisms like motion may lead a population to become cooperative. In the proposed model, we map agents to particles of a gas so that, on varying the system temperature, they randomly move. In doing so, we are able to identify a relation between the temperature and the final equilibrium of the population, explaining how it is possible to break the classical Nash equilibrium in the spatial Prisoner's Dilemma when considering agents able to increase their payoff over time. Moreover, we introduce a formalism to study order-disorder phase transitions in these dynamics. As result, we highlight that the proposed model allows to explain analytically how a population, whose interactions are based on the Prisoner's Dilemma, can reach an equilibrium far from the expected one; opening also the way to define a direct link between evolutionary game theory and statistical physics.

Formation of H2-He substellar bodies in cold conditions. Gravitational stability of binary mixtures in a phase transition

NASA Astrophysics Data System (ADS)

Füglistaler, A.; Pfenniger, D.

2016-06-01

Context. Molecular clouds typically consist of 3/4 H2, 1/4 He and traces of heavier elements. In an earlier work we showed that at very low temperatures and high densities, H2 can be in a phase transition leading to the formation of ice clumps as large as comets or even planets. However, He has very different chemical properties and no phase transition is expected before H2 in dense interstellar medium conditions. The gravitational stability of fluid mixtures has been studied before, but these studies did not include a phase transition. Aims: We study the gravitational stability of binary fluid mixtures with special emphasis on when one component is in a phase transition. The numerical results are aimed at applications in molecular cloud conditions, but the theoretical results are more general. Methods: First, we study the gravitational stability of van der Waals fluid mixtures using linearized analysis and examine virial equilibrium conditions using the Lennard-Jones intermolecular potential. Then, combining the Lennard-Jones and gravitational potentials, the non-linear dynamics of fluid mixtures are studied via computer simulations using the molecular dynamics code LAMMPS. Results: Along with the classical, ideal-gas Jeans instability criterion, a fluid mixture is always gravitationally unstable if it is in a phase transition because compression does not increase pressure. However, the condensed phase fraction increases. In unstable situations the species can separate: in some conditions He precipitates faster than H2, while in other conditions the converse occurs. Also, for an initial gas phase collapse the geometry is essential. Contrary to spherical or filamentary collapses, sheet-like collapses starting below 15 K easily reach H2 condensation conditions because then they are fastest and both the increase of heating and opacity are limited. Conclusions: Depending on density, temperature and mass, either rocky H2 planetoids, or gaseous He planetoids form. H2 planetoids are favoured by high density, low temperature and low mass, while He planetoids need more mass and can form at temperature well above the critical value.

MD modeling of screw dislocation influence upon initiation and mechanism of BCC-HCP polymorphous transition in iron

NASA Astrophysics Data System (ADS)

Dremov, V. V.; Ionov, G. V.; Sapozhnikov, F. A.; Smirnov, N. A.; Karavaev, A. V.; Vorobyova, M. A.; Ryzhkov, M. V.

2015-09-01

The present work is devoted to classical molecular dynamics investigation into microscopic mechanisms of the bcc-hcp transition in iron. The interatomic potential of EAM type used in the calculations was tested for the capability to reproduce ab initio data on energy evolution along the bcc-hcp transformation path (Burgers deformation + shuffe) and then used in the large-scale MD simulations. The large-scale simulations included constant volume deformation along the Burgers path to study the origin and nature of the plasticity, hydrostatic volume compression of defect free samples above the bcc to hcp transition threshold to observe the formation of new phase embryos, and the volume compression of samples containing screw dislocations to study the effect of the dislocations on the probability of the new phase critical embryo formation. The volume compression demonstrated high level of metastability. The transition starts at pressure much higher than the equilibrium one. Dislocations strongly affect the probability of the critical embryo formation and significantly reduce the onset pressure of transition. The dislocations affect also the resulting structure of the samples upon the transition. The formation of layered structure is typical for the samples containing the dislocations. The results of the simulations were compared with the in-situ experimental data on the mechanism of the bcc-hcp transition in iron.

High-harmonic spectroscopy of ultrafast many-body dynamics in strongly correlated systems

NASA Astrophysics Data System (ADS)

Silva, R. E. F.; Blinov, Igor V.; Rubtsov, Alexey N.; Smirnova, O.; Ivanov, M.

2018-05-01

We bring together two topics that, until now, have been the focus of intense but non-overlapping research efforts. The first concerns high-harmonic generation in solids, which occurs when an intense light field excites a highly non-equilibrium electronic response in a semiconductor or a dielectric. The second concerns many-body dynamics in strongly correlated systems such as the Mott insulator. We show that high-harmonic generation can be used to time-resolve ultrafast many-body dynamics associated with an optically driven phase transition, with accuracy far exceeding one cycle of the driving light field. Our work paves the way for time-resolving highly non-equilibrium many-body dynamics in strongly correlated systems, with few femtosecond accuracy.

The gabbro-eclogite phase transition and the elevation of mountain belts on Venus

NASA Astrophysics Data System (ADS)

Namiki, Noriyuki; Solomon, Sean C.

1992-12-01

Among the four mountain belts surrounding Lakshmi Planum, Maxwell Montes is the highest and stands up to 11 km above the mean planetary radius and 7 km above Lakshmi Planum. The bulk composition and radioactive heat production of the crust on Venus, where measured, are similar to those of terrestrial tholeiitic basalt. Because the thickness of the low-density crust may be limited by the gabbro-garnet granulite-eclogite phase transitions, the 7-11 km maximum elevation of Maxwell Montes is difficult to understand except in the unlikely situation that the crust contains a large volume of magma. A possible explanation is that the base of the crust is not in phase equilibrium. It has been suggested that under completely dry conditions, the gabbro-eclogite phase transition takes place by solid-state diffusion and may require a geologically significant time to run to completion. Solid-state diffusion is a strongly temperature-dependent process. In this paper we solve the thermal evolution of the mountain belt to attempt to constrain the depth of the gabbro-eclogite transition and thus to assess this hypothesis quantitatively. The one-dimensional heat equation is solved numerically by a finite difference approximation. The deformation of the horizontally shortening crustal and mantle portions of the thermal boundary layer is assumed to occur by pure shear, and therefore the vertical velocity is given by the product of the horizontal strain rate and depth.

The gabbro-eclogite phase transition and the elevation of mountain belts on Venus

NASA Technical Reports Server (NTRS)

Namiki, Noriyuki; Solomon, Sean C.

1992-01-01

Among the four mountain belts surrounding Lakshmi Planum, Maxwell Montes is the highest and stands up to 11 km above the mean planetary radius and 7 km above Lakshmi Planum. The bulk composition and radioactive heat production of the crust on Venus, where measured, are similar to those of terrestrial tholeiitic basalt. Because the thickness of the low-density crust may be limited by the gabbro-garnet granulite-eclogite phase transitions, the 7-11 km maximum elevation of Maxwell Montes is difficult to understand except in the unlikely situation that the crust contains a large volume of magma. A possible explanation is that the base of the crust is not in phase equilibrium. It has been suggested that under completely dry conditions, the gabbro-eclogite phase transition takes place by solid-state diffusion and may require a geologically significant time to run to completion. Solid-state diffusion is a strongly temperature-dependent process. In this paper we solve the thermal evolution of the mountain belt to attempt to constrain the depth of the gabbro-eclogite transition and thus to assess this hypothesis quantitatively. The one-dimensional heat equation is solved numerically by a finite difference approximation. The deformation of the horizontally shortening crustal and mantle portions of the thermal boundary layer is assumed to occur by pure shear, and therefore the vertical velocity is given by the product of the horizontal strain rate and depth.

Centrosomes are autocatalytic droplets of pericentriolar material organized by centrioles

NASA Astrophysics Data System (ADS)

Zwicker, David; Decker, Markus; Jaensch, Steffen; Hyman, Anthony A.; Jülicher, Frank

2014-03-01

We propose a physical description of the centrosome, a membrane-less organelle involved in cell division. In our model, centrosome material occurs in a soluble form in the cytosol and a form that tends to undergo phase separation from the cytosol. We find that an autocatalytic chemical transition between these forms accounts for the temporal evolution observed in experiments. Interestingly, the nucleation of centrosomes can be controlled by an enzymatic activity of the centrioles, which are present at the core of all centrosomes. This non-equilibrium feature also allows for multiple stable centrosomes, a situation which is unstable in equilibrium phase separation. Our theory explains the growth dynamics of centrosomes for all cell sizes down to the eight-cell stage of the C. elegans embryo. It also accounts for data acquired in experiments with aberrant numbers of centrosomes and altered cell volumes. Furthermore, our model can describe unequal centrosome sizes observed in cells with disturbed centrioles. Our example suggests a general picture of the organization of membrane-less organelles.

A neutron-X-ray, NMR and calorimetric study of glassy Probucol synthesized using containerless techniques

NASA Astrophysics Data System (ADS)

Weber, J. K. R.; Benmore, C. J.; Tailor, A. N.; Tumber, S. K.; Neuefeind, J.; Cherry, B.; Yarger, J. L.; Mou, Q.; Weber, W.; Byrn, S. R.

2013-10-01

Acoustic levitation was used to trap 1-3 mm diameter drops of Probucol and other pharmaceutical materials in containerless conditions. Samples were studied in situ using X-ray diffraction and ex situ using neutron diffraction, NMR and DSC techniques. The materials were brought into non-equilibrium states by supersaturating solutions or by supercooling melts. The glass transition and crystallization temperatures of glassy Probucol were 29 ± 1 and 71 ± 1 °C respectively. The glassy form was stable with a shelf life of at least 8 months. A neutron/X-ray difference function of the glass showed that while molecular sub-groups remain rigid, many of the hydrogen correlations observed in the crystal become smeared out in the disordered material. The glass is principally comprised of slightly distorted Form I Probucol molecules with disordered packing rather than large changes in the individual molecular structure. Avoiding surface contact-induced nucleation provided access to highly non-equilibrium phases and enabled synthesis of phase-pure glasses.

Dynamical time-reversal symmetry breaking and photo-induced chiral spin liquids in frustrated Mott insulators

DOE PAGES

Claassen, Martin; Jiang, Hong -Chen; Moritz, Brian; ...

2017-10-30

The search for quantum spin liquids in frustrated quantum magnets recently has enjoyed a surge of interest, with various candidate materials under intense scrutiny. However, an experimental confirmation of a gapped topological spin liquid remains an open question. Here, we show that circularly polarized light can provide a knob to drive frustrated Mott insulators into a chiral spin liquid, realizing an elusive quantum spin liquid with topological order. We find that the dynamics of a driven Kagome Mott insulator is well-captured by an effective Floquet spin model, with heating strongly suppressed, inducing a scalar spin chirality S i · (Smore » j × S k) term which dynamically breaks time-reversal while preserving SU(2) spin symmetry. We fingerprint the transient phase diagram and find a stable photo-induced chiral spin liquid near the equilibrium state. Furthermore, the results presented suggest employing dynamical symmetry breaking to engineer quantum spin liquids and access elusive phase transitions that are not readily accessible in equilibrium.« less

IBS and possible luminosity improvement for RHIC operation below transition energy

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

Fedotov,A.V.

There is a strong interest in low-energy RHIC collisions in the energy range below present RHIC transition energy. These collisions win help to answer one of the key questions in the field of QCD about the existence and location of a critical point on the QCD phase diagram. For such low-energy RHIC operation, particle losses from the RF bucket are of particular concern since the longitudinal beam size is comparable to the existing RF bucket at low energies. In this paper, we explore an Intrabeam Scattering (IBS) feature below transition energy that drives the transverse and longitudinal beam temperatures towardsmore » equilibrium to see whether we can minimize longitudinal diffusion due to IBS and predict some luminosity improvement for the low-energy RHIC project.« less

Different Effects of Long- and Short-Chain Ceramides on the Gel-Fluid and Lamellar-Hexagonal Transitions of Phospholipids: A Calorimetric, NMR, and X-Ray Diffraction Study

PubMed Central

Sot, Jesús; Aranda, Francisco J.; Collado, M.-Isabel; Goñi, Félix M.; Alonso, Alicia

2005-01-01

The effects on dielaidoylphosphatidylethanolamine (DEPE) bilayers of ceramides containing different N-acyl chains have been studied by differential scanning calorimetry small angle x-ray diffraction and 31P-NMR spectroscopy. N-palmitoyl (Cer16), N-hexanoyl (Cer6), and N-acetyl (Cer2) sphingosines have been used. Both the gel-fluid and the lamellar-inverted hexagonal transitions of DEPE have been examined in the presence of the various ceramides in the 0-25 mol % concentration range. Pure hydrated ceramides exhibit cooperative endothermic order-disorder transitions at 93°C (Cer16), 60°C (Cer6), and 54°C (Cer2). In DEPE bilayers, Cer16 does not mix with the phospholipid in the gel phase, giving rise to high-melting ceramide-rich domains. Cer16 favors the lamellar-hexagonal transition of DEPE, decreasing the transition temperature. Cer2, on the other hand, is soluble in the gel phase of DEPE, decreasing the gel-fluid and increasing the lamellar-hexagonal transition temperatures, thus effectively stabilizing the lamellar fluid phase. In addition, Cer2 was peculiar in that no equilibrium could be reached for the Cer2-DEPE mixture above 60°C, the lamellar-hexagonal transition shifting with time to temperatures beyond the instrumental range. The properties of Cer6 are intermediate between those of the other two, this ceramide decreasing both the gel-fluid and lamellar-hexagonal transition temperatures. Temperature-composition diagrams have been constructed for the mixtures of DEPE with each of the three ceramides. The different behavior of the long- and short-chain ceramides can be rationalized in terms of their different molecular geometries, Cer16 favoring negative curvature in the monolayers, thus inverted phases, and the opposite being true of the micelle-forming Cer2. These differences may be at the origin of the different physiological effects that are sometimes observed for the long- and short-chain ceramides. PMID:15695626

A van der Waals-like Transition Between Normal and Cancerous Phases in Cell Populations Dynamics of Colorectal Cancer

NASA Astrophysics Data System (ADS)

Qiu, Kang; Wang, Li-Fang; Shen, Jian; Yousif, Alssadig A. M.; He, Peng; Shao, Dan-Dan; Zhang, Xiao-Min; Kirunda, John B.; Jia, Ya

2016-11-01

Based on a deterministic continuous model of cell populations dynamics in the colonic crypt and in colorectal cancer, we propose four combinations of feedback mechanisms in the differentiations from stem cells (SCs) to transit cells (TCs) and then to differentiated cells (DCs), the four combinations include the double linear (LL), the linear and saturating (LS), the saturating and linear (SL), and the double saturating (SS) feedbacks, respectively. The relative fluctuations of the population of SCs, TCs, and DCs around equilibrium states with four feedback mechanisms are studied by using the Langevin method. With the increasing of net growth rate of TCs, it is found that the Fano factors of TCs and DCs go to a peak in a transient phase, and then increase again to infinity in the cases of LS and SS feedbacks. The “up-down-up” characteristic on the Fano factor (like the van der Waals loop) demonstrates that there exists a transient phase between the normal and cancerous phases, our novel findings suggest that the mathematical model with LS or SS feedback might be better to elucidate the dynamics of a normal and abnormal (cancerous) phases.

Weak ferromagnetism in a high-pressure phase of FeTiO3 with polar lattice distortion

NASA Astrophysics Data System (ADS)

Varga, Tamas; Mitchell, John; Fennie, Craig; Streiffer, Stephen; Hong, Seungbum; Park, Moonkyu; Gopalan, Venkatraman; Kumar, Amit; Vlahos, Eftihia; Sanehira, Takeshi; Wang, Yanbin

2009-03-01

Today's challenge in multiferroics is to identify materials in which polarization and magnetization -- normally considered contraindicated properties - are strongly coupled. Recent density functional theory calculations have predicted that the family of compounds MTiO3 (M = Mn, Fe, Ni) are promising candidates where a polar lattice distortion can induce weak ferromagnetism. The crucial insight is that while the equilibrium one-atmosphere structure of these is ilmenite, they must be transformed to a closely related LiNbO3-type structure. We have prepared the corresponding FeTiO3 phase at 18 GPa and 1200 ^oC. It shows a sharp antiferromagnetic (AF) transition at 111.5 K. FeTiO3 also displays ferroelectric domains, and weak ferromagnetism coincident with the AF transition. Possible coupling between its polarization and weak ferromagnetism is discussed based on results of piezoelectric force microscopy (PFM), second harmonic generation (SHG), dielectric, and polarization measurements.

Aging dynamics of quantum spin glasses of rotors

NASA Astrophysics Data System (ADS)

Kennett, Malcolm P.; Chamon, Claudio; Ye, Jinwu

2001-12-01

We study the long time dynamics of quantum spin glasses of rotors using the nonequilibrium Schwinger-Keldysh formalism. These models are known to have a quantum phase transition from a paramagnetic to a spin-glass phase, which we approach by looking at the divergence of the spin-relaxation rate at the transition point. In the aging regime, we determine the dynamical equations governing the time evolution of the spin response and correlation functions, and show that all terms in the equations that arise solely from quantum effects are irrelevant at long times under time reparametrization group (RPG) transformations. At long times, quantum effects enter only through the renormalization of the parameters in the dynamical equations for the classical counterpart of the rotor model. Consequently, quantum effects only modify the out-of-equilibrium fluctuation-dissipation relation (OEFDR), i.e. the ratio X between the temperature and the effective temperature, but not the form of the classical OEFDR.

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 .

Tunable resistivity due to kinetic arrest of antiferro-ferromagnetic transition in FeRh0.46Pd0.54

NASA Astrophysics Data System (ADS)

Saha, Pampi; Rawat, R.

2018-05-01

We show a large negative magnetoresistance (MR) of ≈10% near room temperature in FeRh0.46Pd0.54, which increases to more than 60% at low temperatures. The magnitude of resistivity and, hence, MR depend on the history of the sample in HT (magnetic field-temperature) space, e.g., resistivity at 5 K changes by more than 70% with thermal cycling. These results are explained due to slow kinetics of the transformation from austenite antiferromagnetic (AF) to martensite ferromagnetic (FM) state with the decrease in temperature. As a result, AF to FM transformation remains incomplete on experimental time scales and non-ergodic AF phase co-exists with a low temperature equilibrium FM phase. In the present system, the kinetics of the transition is shown to dominate up to 150 K, which is significantly high in comparison to other kinetically arrested systems.

Anomalous Hooke’s law in disordered graphene

NASA Astrophysics Data System (ADS)

Gornyi, I. V.; Kachorovskii, V. Yu; Mirlin, A. D.

2017-03-01

The discovery of graphene, a single monolayer of graphite, has provided an experimental demonstration of stability of 2D crystals. Although thermal fluctuations of such crystals tend to destroy the long-range order in the system, the crystal can be stabilized by strong anharmonicity effects. This competition is the central issue of the crumpling transition, i.e., a transition between flat and crumpled phases. We show that anharmonicity-controlled fluctuations of a graphene membrane around equilibrium flat phase lead to unusual elastic properties. In particular, we demonstrate that stretching ξ of a flake of graphene is a nonlinear function of the applied tension at small tension: ξ \\propto {σ }η /(2-η ) and ξ \\propto {σ }η /(8-η ) for clean and strongly disordered graphene, respectively. Conventional linear Hooke’s law, ξ \\propto σ , is realized at sufficiently large tensions: σ \\gg {σ }* , where {σ }* depends both on temperature and on the disorder strength.

Constitutive Modeling of the Dynamic-Tensile-Extrusion Test of PTFE

NASA Astrophysics Data System (ADS)

Resnyansky, Anatoly; Brown, Eric; Trujillo, Carl; Gray, George

2015-06-01

Use of polymers in the defence, aerospace and industrial application at extreme conditions makes prediction of behaviour of these materials very important. Crucial to this is knowledge of the physical damage response in association with the phase transformations during the loading and the ability to predict this via multi-phase simulation taking the thermodynamical non-equilibrium and strain rate sensitivity into account. The current work analyses Dynamic-Tensile-Extrusion (DTE) experiments on polytetrafluoroethylene (PTFE). In particular, the phase transition during the loading with subsequent tension are analysed using a two-phase rate sensitive material model implemented in the CTH hydrocode and the calculations are compared with experimental high-speed photography. The damage patterns and their link with the change of loading modes are analysed numerically and are correlated to the test observations.

Reordering transitions during annealing of block copolymer cylinder phases

DOE PAGES

Majewski, Pawel W.; Yager, Kevin G.

2015-10-06

While equilibrium block-copolymer morphologies are dictated by energy-minimization effects, the semi-ordered states observed experimentally often depend on the details of ordering pathways and kinetics. In this study, we explore reordering transitions in thin films of block-copolymer cylinder-forming polystyrene- block-poly(methyl methacrylate). We observe several transient states as films order towards horizontally-aligned cylinders. In particular, there is an early-stage reorganization from randomly-packed cylinders into hexagonally-packed vertically-aligned cylinders; followed by a reorientation transition from vertical to horizontal cylinder states. These transitions are thermally activated. The growth of horizontal grains within an otherwise vertical morphology proceeds anisotropically, resulting in anisotropic grains in the finalmore » horizontal state. The size, shape, and anisotropy of grains are influenced by ordering history; for instance, faster heating rates reduce grain anisotropy. These results help elucidate aspects of pathway-dependent ordering in block-copolymer thin films.« less

Discovery of a Frank-Kasper [sigma] Phase in Sphere-Forming Block Copolymer Melts

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

Lee, Sangwoo; Bluemle, Michael J.; Bates, Frank S.

Sphere-forming block copolymers are known to self-assemble into body-centered cubic crystals near the order-disorder transition temperature. Small-angle x-ray scattering and transmission electron microscopy experiments on diblock and tetrablock copolymer melts have revealed an equilibrium phase characterized by a large tetragonal unit cell containing 30 microphase-separated spheres. This structure, referred to as the sigma ({sigma}) phase by Frank and Kasper more than 50 years ago, nucleates and grows from the body-centered cubic phase similar to its occurrence in metal alloys and is a crystal approximant to dodecagonal quasicrystals. Formation of the {sigma} phase in undiluted linear block copolymers (and certain branchedmore » dendrimers) appears to be mediated by macromolecular packing frustration, an entropic contribution to the interparticle interactions that control the sphere-packing geometry.« less

Dynamic Switching of Helical Microgel Ribbons.

PubMed

Zhang, Hang; Mourran, Ahmed; Möller, Martin

2017-03-08

We report on a microscopic poly(N-isopropylacrylamide) hydrogel ribbon, coated by a thin gold layer, that shows helical coiling. Confined swelling and shrinkage of the hydrogel below and above its characteristic volume phase transition leads to a temperature actuated reversal of the sense of the helix. The extent and the shape of the winding are controlled by the dimensions and mechanical properties of the bilayer ribbon. We focus on a cylindrical helix geometry and monitor the morphing under equilibrium and nonequilibrium conditions, that is, when the temperature changes faster than the volume (millisecond range). For slow temperature variations, the water release and uptake follow the equilibrium transition trajectory determined by the time needed for the diffusion of water into and out of the microscopic gel. Much faster variations of the temperature are accomplished by internal heating of embedded gold nanorods by IR-light irradiation. This causes elastic stresses that strongly affect the motions. This method enables well-reproducible deviations from the equilibrium transition path and allows us to control rather precisely the spatiotemporal transformation in a cyclic repetitive process. Actuation and response are sensitive to small variations of temperature and composition of the aqueous sol in which the gel is immersed. The principle as described may be used to detect specific analytes that bind either to the surface of the gold layer or within the gel and can modify the interaction between the water and the gel. The reported nonequilibrium morphing implies that the system dissipates energy and may also be able to perform work as required for a microscopic motor.

Kinetic attractor phase diagrams of active nematic suspensions: the dilute regime.

PubMed

Forest, M Gregory; Wang, Qi; Zhou, Ruhai

2015-08-28

Large-scale simulations by the authors of the kinetic-hydrodynamic equations for active polar nematics revealed a variety of spatio-temporal attractors, including steady and unsteady, banded (1d) and cellular (2d) spatial patterns. These particle scale activation-induced attractors arise at dilute nanorod volume fractions where the passive equilibrium phase is isotropic, whereas all previous model simulations have focused on the semi-dilute, nematic equilibrium regime and mostly on low-moment orientation tensor and polarity vector models. Here we extend our previous results to complete attractor phase diagrams for active nematics, with and without an explicit polar potential, to map out novel spatial and dynamic transitions, and to identify some new attractors, over the parameter space of dilute nanorod volume fraction and nanorod activation strength. The particle-scale activation parameter corresponds experimentally to a tunable force dipole strength (so-called pushers with propulsion from the rod tail) generated by active rod macromolecules, e.g., catalysis with the solvent phase, ATP-induced propulsion, or light-activated propulsion. The simulations allow 2d spatial variations in all flow and orientational variables and full spherical orientational degrees of freedom; the attractors correspond to numerical integration of a coupled system of 125 nonlinear PDEs in 2d plus time. The phase diagrams with and without the polar interaction potential are remarkably similar, implying that polar interactions among the rodlike particles are not essential to long-range spatial and temporal correlations in flow, polarity, and nematic order. As a general rule, above a threshold, low volume fractions induce 1d banded patterns, whereas higher yet still dilute volume fractions yield 2d patterns. Again as a general rule, varying activation strength at fixed volume fraction induces novel dynamic transitions. First, stationary patterns saturate the instability of the isotropic state, consisting of discrete 1d banded or 2d cellular patterns depending on nanorod volume fraction. Increasing activation strength further induces a sequence of attractor bifurcations, including oscillations superimposed on the 1d and 2d stationary patterns, a uniform translational motion of 1d and 2d oscillating patterns, and periodic switching between 1d and 2d patterns. These results imply that active macromolecular suspensions are capable of long-range spatial and dynamic organization at isotropic equilibrium concentrations, provided particle-scale activation is sufficiently strong.

Potential energy landscape of the apparent first-order phase transition between low-density and high-density amorphous ice.

PubMed

Giovambattista, Nicolas; Sciortino, Francesco; Starr, Francis W; Poole, Peter H

2016-12-14

The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics to describe supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) at different temperatures. We employ the ST2 water model for which the LDA-HDA transformations are remarkably sharp, similar to what is observed in experiments, and reminiscent of a first-order phase transition. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that low-density liquid (LDL) configurations are located in the same megabasin as LDA, and that high-density liquid (HDL) configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid is different from the path followed by the amorphous solid. At higher pressure, we also study the liquid-to-ice-VII first-order phase transition, and find that the behavior of the PEL properties across this transition is qualitatively similar to the changes found during the LDA-HDA transformation. This similarity supports the interpretation that the LDA-HDA transformation is a first-order phase transition between out-of-equilibrium states. Finally, we compare the PEL properties explored during the LDA-HDA transformations in ST2 water with those reported previously for SPC/E water, for which the LDA-HDA transformations are rather smooth. This comparison illuminates the previous work showing that, at accessible computer times scales, a liquid-liquid phase transition occurs in the case of ST2 water, but not for SPC/E water.

Potential energy landscape of the apparent first-order phase transition between low-density and high-density amorphous ice

NASA Astrophysics Data System (ADS)

Giovambattista, Nicolas; Sciortino, Francesco; Starr, Francis W.; Poole, Peter H.

2016-12-01

The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics to describe supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) at different temperatures. We employ the ST2 water model for which the LDA-HDA transformations are remarkably sharp, similar to what is observed in experiments, and reminiscent of a first-order phase transition. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that low-density liquid (LDL) configurations are located in the same megabasin as LDA, and that high-density liquid (HDL) configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid is different from the path followed by the amorphous solid. At higher pressure, we also study the liquid-to-ice-VII first-order phase transition, and find that the behavior of the PEL properties across this transition is qualitatively similar to the changes found during the LDA-HDA transformation. This similarity supports the interpretation that the LDA-HDA transformation is a first-order phase transition between out-of-equilibrium states. Finally, we compare the PEL properties explored during the LDA-HDA transformations in ST2 water with those reported previously for SPC/E water, for which the LDA-HDA transformations are rather smooth. This comparison illuminates the previous work showing that, at accessible computer times scales, a liquid-liquid phase transition occurs in the case of ST2 water, but not for SPC/E water.

Rheology of Self-Assembling Silk Fibroin Solutions

NASA Astrophysics Data System (ADS)

Zhou, Rui; Chen, Song-Bi; Yuan, Xue-Feng

2008-07-01

A robust procedure for preparation of aqueous silk fibroin solutions with a range of concentration up to 25 wt% from domestic Bombyx mori cocoon shells has been established. We have carried out molecular and rheometric characterizations of silk fibroin solutions, and constructed an equilibrium phase diagram. The sharp sol-gel transition can be exploited for rapid solidification of micro-morphological structure. We will discuss the correlations between fluid formulation, rheological properties and processibility of silk fibroin in the talk.

A Van der Waals-like theory of plasma double layers

NASA Technical Reports Server (NTRS)

Katz, Ira; Davis, V. A.

1989-01-01

A theory describing plasma double layers in terms of multiple roots of the charge density expression is presented. The theory presented uses the fact that equilibrium plasmas shield small potential perturbations linearly; for high potentials, the shielding decreases. The approach is analogous to Van der Waals' theory of simple fluids in which inclusion of approximate expressions for both excluded volume and long range attractive forces sufficiently describes the first-order liquid-gas phase transition.

Order and Disorder in Short Block Polymers

NASA Astrophysics Data System (ADS)

Bates, Frank S.

2015-03-01

Block polymers have captivated the interest of scientists and engineers for more than half a century. The phase behavior of this class of self-assembling soft material is well understood in the limit of infinite molecular weight, based on the self-consistent mean-field theory pioneered by Leibler. At practical molecular sizes, typically around N ~ 1000 repeat units, fluctuation effects become highly significant in the vicinity of the order disorder transition. One-loop corrections to mean-field theory, first described by Brazovski and applied to block polymers by Fredrickson and Helfand, are not expected to be applicable in this limit. Moreover, the drive towards ever smaller domain dimensions, and the opportunity to circumvent transport limitations associated with entanglements, have motivated experiments with yet lower molecular weight block polymers, N less than 100. This presentation will describe the consequences of fluctuations and the equilibrium structural properties of short model AB diblock polymers in the symmetric (f = 1/2) and asymmetric (f --> 0) regimes above and below the order-disorder transition. The consequences of fluctuations and access to equilibrium states will be described in the 1-dimensional stripped (lamellar) phase and the ordering of point particles in 3-dimensions, respectively. As N --> 1 computer simulation with realistic molecular detail becomes feasible presenting exciting opportunities to compliment the associated theoretical challenges. Research in collaboration with Sangwoo Lee, Chris Leighton and Timothy Gillard and Supported by NSF-DMR-1104368.

Exploration of phase transition in Th2C under pressure: An Ab-initio investigation

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Kaushik, T. C.

2018-05-01

With the motivation of searching for new compounds in the Th-C system, we have performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-100 GPa. We have found previously unknown, thermodynamically stable, composition Th2C along with experimentally known ThC, ThC2 and Th2C3 phases at 0 GPa. Interestingly at pressure of 13 GPa the predicted ground state orthorhombic (SG no. 59, Pmmn) phase of Th2C transforms to trigonal (SG no. 164, P-3m1) phase. We also find the mechanical and dynamical stability of both the phases. Further, the theoretically determined equation of state has been utilized to derive various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus of Pmmn phase at ambient conditions.

Structure and phase behavior of a confined nanodroplet composed of the flexible chain molecules.

PubMed

Kim, Soon-Chul; Kim, Eun-Young; Seong, Baek-Seok

2011-04-28

A polymer density functional theory has been employed for investigating the structure and phase behaviors of the chain polymer, which is modelled as the tangentially connected sphere chain with an attractive interaction, inside the nanosized pores. The excess free energy of the chain polymer has been approximated as the modified fundamental measure-theory for the hard spheres, the Wertheim's first-order perturbation for the chain connectivity, and the mean-field approximation for the van der Waals contribution. For the value of the chemical potential corresponding to a stable liquid phase in the bulk system and a metastable vapor phase, the flexible chain molecules undergo the liquid-vapor transition as the pore size is reduced; the vapor is the stable phase at small volume, whereas the liquid is the stable phase at large volume. The wide liquid-vapor coexistence curve, which explains the wide range of metastable liquid-vapor states, is observed at low temperature. The increase of temperature and decrease of pore size result in a narrowing of liquid-vapor coexistence curves. The increase of chain length leads to a shift of the liquid-vapor coexistence curve towards lower values of chemical potential. The coexistence curves for the confined phase diagram are contained within the corresponding bulk liquid-vapor coexistence curve. The equilibrium capillary phase transition occurs at a higher chemical potential than in the bulk 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.

Investigation of Phase Transition-Based Tethered Systems for Small Body Sample Capture

NASA Technical Reports Server (NTRS)

Quadrelli, Marco; Backes, Paul; Wilkie, Keats; Giersch, Lou; Quijano, Ubaldo; Scharf, Daniel; Mukherjee, Rudranarayan

2009-01-01

This paper summarizes the modeling, simulation, and testing work related to the development of technology to investigate the potential that shape memory actuation has to provide mechanically simple and affordable solutions for delivering assets to a surface and for sample capture and possible return to Earth. We investigate the structural dynamics and controllability aspects of an adaptive beam carrying an end-effector which, by changing equilibrium phases is able to actively decouple the end-effector dynamics from the spacecraft dynamics during the surface contact phase. Asset delivery and sample capture and return are at the heart of several emerging potential missions to small bodies, such as asteroids and comets, and to the surface of large bodies, such as Titan.

Modeling and Testing of Phase Transition-Based Deployable Systems for Small Body Sample Capture

NASA Technical Reports Server (NTRS)

Quadrelli, Marco; Backes, Paul; Wilkie, Keats; Giersch, Lou; Quijano, Ubaldo; Keim, Jason; Mukherjee, Rudranarayan

2009-01-01

This paper summarizes the modeling, simulation, and testing work related to the development of technology to investigate the potential that shape memory actuation has to provide mechanically simple and affordable solutions for delivering assets to a surface and for sample capture and return. We investigate the structural dynamics and controllability aspects of an adaptive beam carrying an end-effector which, by changing equilibrium phases is able to actively decouple the end-effector dynamics from the spacecraft dynamics during the surface contact phase. Asset delivery and sample capture and return are at the heart of several emerging potential missions to small bodies, such as asteroids and comets, and to the surface of large bodies, such as Titan.

Substellar fragmentation in self-gravitating fluids with a major phase transition

NASA Astrophysics Data System (ADS)

Füglistaler, A.; Pfenniger, D.

2015-06-01

Context. The observation of various ices in cold molecular clouds, the existence of ubiquitous substellar, cold H2 globules in planetary nebulae and supernova remnants, or the mere existence of comets suggest that the physics of very cold interstellar gas might be much richer than usually envisioned. At the extreme of low temperatures (≲10 K), H2 itself is subject to a phase transition crossing the entire cosmic gas density scale. Aims: This well-known, laboratory-based fact motivates us to study the ideal case of a cold neutral gaseous medium in interstellar conditions for which the bulk of the mass, instead of trace elements, is subject to a gas-liquid or gas-solid phase transition. Methods: On the one hand, the equilibrium of general non-ideal fluids is studied using the virial theorem and linear stability analysis. On the other hand, the non-linear dynamics is studied using computer simulations to characterize the expected formation of solid bodies analogous to comets. The simulations are run with a state-of-the-art molecular dynamics code (LAMMPS) using the Lennard-Jones inter-molecular potential. The long-range gravitational forces can be taken into account together with short-range molecular forces with finite limited computational resources, using super-molecules, provided the right scaling is followed. Results: The concept of super-molecule, where the phase transition conditions are preserved by the proper choice of the particle parameters, is tested with computer simulations, allowing us to correctly satisfy the Jeans instability criterion for one-phase fluids. The simulations show that fluids presenting a phase transition are gravitationally unstable as well, independent of the strength of the gravitational potential, producing two distinct kinds of substellar bodies, those dominated by gravity (planetoids) and those dominated by molecular attractive force (comets). Conclusions: Observations, formal analysis, and computer simulations suggest the possibility of the formation of substellar H2 clumps in cold molecular clouds due to the combination of phase transition and gravity. Fluids presenting a phase transition are gravitationally unstable, independent of the strength of the gravitational potential. Arbitrarily small H2 clumps may form even at relatively high temperatures up to 400-600 K, according to virial analysis. The combination of phase transition and gravity may be relevant for a wider range of astrophysical situations, such as proto-planetary disks. Figures 33-44 are available in electronic form at http://www.aanda.org

The validation and preference among different EAM potentials to describe the solid-liquid transition of aluminum

NASA Astrophysics Data System (ADS)

Jiang, Yewei; Luo, Jie; Wu, Yongquan

2017-06-01

Empirical potential is vital to the classic atomic simulation, especially for the study of phase transitions, as well as the solid-interface. In this paper, we attempt to set up a uniform procedure for the validation among different potentials before the formal simulation study of phase transitions of metals. Two main steps are involved: (1) the prediction of the structures of both solid and liquid phases and their mutual transitions, i.e. melting and crystallization; (2) the prediction of vital thermodynamic (the equilibrium melting point at ambient pressure) and dynamic properties (the degrees of superheating and undercooling). We applied this procedure to the testing of seven published embedded-atom potentials (MKBA (Mendelev et al 2008 Philos. Mag. 88 1723), MFMP (Mishin et al 1999 Phys. Rev. B 59 3393), MDSL (Sturgeon and Laird 2000 Phys. Rev. B 62 14720), ZM (Zope and Mishin 2003 Phys. Rev. B 68 024102), LEA (Liu et al 2004 Model. Simul. Mater. Sci. Eng. 12 665), WKG (Winey et al 2009 Model. Simul. Mater. Sci. Eng. 17 055004) and ZJW (Zhou et al 2004 Phys. Rev. B 69 144113)) for the description of the solid-liquid transition of Al. All the predictions of structure, melting point and superheating/undercooling degrees were compared with the experiments or theoretical calculations. Then, two of them, MKBA and MDSL, were proven suitable for the study of the solid-liquid transition of Al while the residuals were unqualified. However, potential MKBA is more accurate to predict the structures of solid and liquid, while MDSL works a little better in the thermodynamic and dynamic predictions of solid-liquid transitions.

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

Emulsification kinetics during quasi-miscible flow in dead-end pores

NASA Astrophysics Data System (ADS)

Broens, M.; Unsal, E.

2018-03-01

Microemulsions have found applications as carriers for the transport of solutes through various porous media. They are commonly pre-prepared in bulk form, and then injected into the medium. The preparation is done by actively mixing the surfactant, water and oil, and then allowing the mixture to stagnate until equilibrium is reached. The resulting microemulsion characteristics of the surfactant/oil/water system are studied at equilibrium conditions, and perfect mixing is assumed. But in applications like subsurface remediation and enhanced oil recovery, microemulsion formation may occur in the pore space. Surfactant solutions are injected into the ground to solubilize and/or mobilize the non-aqueous phase liquids (NAPLs) by in-situ emulsification. Flow dynamics and emulsification kinetics are coupled, which also contributes to in-situ mixing. In this study, we investigated the nature of such coupling for a quasi-miscible fluid system in a conductive channel with dead-end extensions. A microfluidic setup was used, where an aqueous solution of an anionic, internal olefin sulfonate 20-24 (IOS) surfactant was injected into n-decane saturated glass micromodel. The oil phase was coloured using a solvatochromatic dye allowing for direct visualization of the aqueous and oil phases as well as their microemulsions under fluorescent light. Presence of both conductive and stagnant dead-end channels in a single pore system made it possible to isolate different transport mechanisms from each other but also allowed to study the transitions from one to the other. In the conductive channel, the surfactant was carried with flow, and emulsification was controlled by the localized flow dynamics. In the stagnant zones, the driving force of the mass transfer was driven by the chemical concentration gradient. Some of the equilibrium phase behaviour characteristics of the surfactant/oil/water system were recognisable during the quasi-miscible displacement. However, the equilibrium tests alone were not sufficient to predict the emulsification process under dynamic conditions.

Generalized ensemble method applied to study systems with strong first order transitions

DOE PAGES

Malolepsza, E.; Kim, J.; Keyes, T.

2015-09-28

At strong first-order phase transitions, the entropy versus energy or, at constant pressure, enthalpy, exhibits convex behavior, and the statistical temperature curve correspondingly exhibits an S-loop or back-bending. In the canonical and isothermal-isobaric ensembles, with temperature as the control variable, the probability density functions become bimodal with peaks localized outside of the S-loop region. Inside, states are unstable, and as a result simulation of equilibrium phase coexistence becomes impossible. To overcome this problem, a method was proposed by Kim, Keyes and Straub, where optimally designed generalized ensemble sampling was combined with replica exchange, and denoted generalized replica exchange method (gREM).more » This new technique uses parametrized effective sampling weights that lead to a unimodal energy distribution, transforming unstable states into stable ones. In the present study, the gREM, originally developed as a Monte Carlo algorithm, was implemented to work with molecular dynamics in an isobaric ensemble and coded into LAMMPS, a highly optimized open source molecular simulation package. Lastly, the method is illustrated in a study of the very strong solid/liquid transition in water.« less

Generalized ensemble method applied to study systems with strong first order transitions

NASA Astrophysics Data System (ADS)

Małolepsza, E.; Kim, J.; Keyes, T.

2015-09-01

At strong first-order phase transitions, the entropy versus energy or, at constant pressure, enthalpy, exhibits convex behavior, and the statistical temperature curve correspondingly exhibits an S-loop or back-bending. In the canonical and isothermal-isobaric ensembles, with temperature as the control variable, the probability density functions become bimodal with peaks localized outside of the S-loop region. Inside, states are unstable, and as a result simulation of equilibrium phase coexistence becomes impossible. To overcome this problem, a method was proposed by Kim, Keyes and Straub [1], where optimally designed generalized ensemble sampling was combined with replica exchange, and denoted generalized replica exchange method (gREM). This new technique uses parametrized effective sampling weights that lead to a unimodal energy distribution, transforming unstable states into stable ones. In the present study, the gREM, originally developed as a Monte Carlo algorithm, was implemented to work with molecular dynamics in an isobaric ensemble and coded into LAMMPS, a highly optimized open source molecular simulation package. The method is illustrated in a study of the very strong solid/liquid transition in water.

Effect of Substituents in Alcohol-Amine Complexes

NASA Astrophysics Data System (ADS)

Hansen, Anne Schou; Du, Lin; Kjærgaard, Henrik

2014-06-01

A series of alcohol-amine complexes have been investigated to gain physical insight into the effect on the hydrogen bond strength as different substituents are attached. The series of complexes investigated are shown in the figure, where R_1 = CH_3, CH_3CH_2 or CF_3CH_2 and R_2 = H or CH_3. To estimate the hydrogen bond strength, redshifts of the OH-stretching transition frequency upon complexation were measured using gas phase Fourier Transform InfraRed (FTIR) spectroscopy. Equilibrium constants for the formation of the complexes were also determined, exploiting a combination of a calculated oscillator strength and the measured integrated absorbance of the fundamental OH-stretching and second overtone NH-stretching transitions.

Field Theoretical Methods in Cosmology

NASA Astrophysics Data System (ADS)

Singh, Anupam

1995-01-01

To optimally utilize all the exciting cosmological data coming in we need to sharpen also the theoretical tools available to cosmologists. One such indispensible tool to understand hot big bang cosmology is finite temperature field theory. We review and summarise the efforts made by us to use finite temperature field theory to address issues of current interest to cosmologists. An introduction to both the real time and the imaginary time formalisms is provided. The imaginary time formalism is illustrated by applying it to understand the interesting possibility of late Time Phase Transitions. Recent observations of the space distribution of quasars indicate a very notable peak in space density at a redshift of 2 to 3. It is pointed out that this may be the result of a phase transition which has a critical temperature of roughly a few meV (in the cosmological units, h = c = k = 1), which is natural in the context of massive neutrinos. In fact, the neutrino masses required for quasar production and those required to solve the solar neutrino problem by the MSW mechanism are consistent with each other. As a bonus, the cosmological constant implied by this model may also help resolve the discrepancy between the recently measured value of the Hubble Constant and the age of the universe. We illustrate the real time formalism by studying one of the most important time-dependent and non-equilibrium phenomena associated with phase transitions. The non-equilibrium dynamics of the first stage of the reheating process, that is dissipation via particle production is studied in scalar field theories. We show that a complete understanding of the mechanism of dissipation via particle production requires a non-perturbative resummation. We then study a Hartree approximation and clearly exhibit dissipative effects related to particle production. The effect of dissipation by Goldstone bosons is studied non-perturbatively in the large N limit in an O(N) theory. We also place our work in perspective and point out some of the related issues which clearly need further exploration.

The melting of stable glasses is governed by nucleation-and-growth dynamics

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

Jack, Robert L.; Berthier, Ludovic

2016-06-28

We discuss the microscopic mechanisms by which low-temperature amorphous states, such as ultrastable glasses, transform into equilibrium fluids, after a sudden temperature increase. Experiments suggest that this process is similar to the melting of crystals, thus differing from the behaviour found in ordinary glasses. We rationalize these observations using the physical idea that the transformation process takes place close to a “hidden” equilibrium first-order phase transition, which is observed in systems of coupled replicas. We illustrate our views using simulation results for a simple two-dimensional plaquette spin model, which is known to exhibit a range of glassy behaviour. Our resultsmore » suggest that nucleation-and-growth dynamics, as found near ordinary first-order transitions, is also the correct theoretical framework to analyse the melting of ultrastable glasses. Our approach provides a unified understanding of multiple experimental observations, such as propagating melting fronts, large kinetic stability ratios, and “giant” dynamic length scales. We also provide a comprehensive discussion of available theoretical pictures proposed in the context of ultrastable glass melting.« less

Onset of Cooperative Dynamics in an Equilibrium Glass-Forming Metallic Liquid

DOE PAGES

Jaiswal, Abhishek; O’Keeffe, Stephanie; Mills, Rebecca; ...

2016-01-22

Onset of cooperative dynamics has been observed in many molecular liquids, colloids, and granular materials in the metastable regime on approaching their respective glass or jamming transition points, and is considered to play a significant role in the emergence of the slow dynamics. However, the nature of such dynamical cooperativity remains elusive in multicomponent metallic liquids characterized by complex many-body interactions and high mixing entropy. Herein, we report evidence of onset of cooperative dynamics in an equilibrium glass-forming metallic liquid (LM601: Zr 51Cu 36Ni 4Al 9). This is revealed by deviation of the mean effective diffusion coefficient from its high-temperaturemore » Arrhenius behavior below T A ≈ 1300 K, i.e., a crossover from uncorrelated dynamics above T A to landscape-influenced correlated dynamics below T A. Moreover, the onset/ crossover temperature T A in such a multicomponent bulk metallic glass-forming liquid is observed at approximately twice of its calorimetric glass transition temperature (T g ≈ 697 K) and in its stable liquid phase, unlike many molecular liquids.« less

Lattice Stability and Interatomic Potential of Non-equilibrium Warm Dense Gold

NASA Astrophysics Data System (ADS)

Chen, Z.; Mo, M.; Soulard, L.; Recoules, V.; Hering, P.; Tsui, Y. Y.; Ng, A.; Glenzer, S. H.

2017-10-01

Interatomic potential is central to the calculation and understanding of the properties of matter. A manifestation of interatomic potential is lattice stability in the solid-liquid transition. Recently, we have used frequency domain interferometry (FDI) to study the disassembly of ultrafast laser heated warm dense gold nanofoils. The FDI measurement is implemented by a spatial chirped single-shot technique. The disassembly of the sample is characterized by the change in phase shift of the reflected probe resulted from hydrodynamic expansion. The experimental data is compared with the results of two-temperature molecular dynamic simulations based on a highly optimized embedded-atom-method (EAM) interatomic potential. Good agreement is found for absorbed energy densities of 0.9 to 4.3MJ/kg. This provides the first demonstration of the applicability of an EAM interatomic potential in the non-equilibrium warm dense matter regime. The MD simulations also reveal the critical role of pressure waves in solid-liquid transition in ultrafast laser heated nanofoils. This work is supported by DOE Office of Science, Fusion Energy Science under FWP 100182, and SLAC LDRD program.

Linear viscoelasticity and thermorheological simplicity of n-hexadecane fluids under oscillatory shear via non-equilibrium molecular dynamics simulations.

PubMed

Tseng, Huan-Chang; Wu, Jiann-Shing; Chang, Rong-Yeu

2010-04-28

A small amplitude oscillatory shear flows with the classic characteristic of a phase shift when using non-equilibrium molecular dynamics simulations for n-hexadecane fluids. In a suitable range of strain amplitude, the fluid possesses significant linear viscoelastic behavior. Non-linear viscoelastic behavior of strain thinning, which means the dynamic modulus monotonously decreased with increasing strain amplitudes, was found at extreme strain amplitudes. Under isobaric conditions, different temperatures strongly affected the range of linear viscoelasticity and the slope of strain thinning. The fluid's phase states, containing solid-, liquid-, and gel-like states, can be distinguished through a criterion of the viscoelastic spectrum. As a result, a particular condition for the viscoelastic behavior of n-hexadecane molecules approaching that of the Rouse chain was obtained. Besides, more importantly, evidence of thermorheologically simple materials was presented in which the relaxation modulus obeys the time-temperature superposition principle. Therefore, using shift factors from the time-temperature superposition principle, the estimated Arrhenius flow activation energy was in good agreement with related experimental values. Furthermore, one relaxation modulus master curve well exhibited both transition and terminal zones. Especially regarding non-equilibrium thermodynamic states, variations in the density, with respect to frequencies, were revealed.

Efficient and robust relaxation procedures for multi-component mixtures including phase transition

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

Han, Ee, E-mail: eehan@math.uni-bremen.de; Hantke, Maren, E-mail: maren.hantke@ovgu.de; Müller, Siegfried, E-mail: mueller@igpm.rwth-aachen.de

We consider a thermodynamic consistent multi-component model in multi-dimensions that is a generalization of the classical two-phase flow model of Baer and Nunziato. The exchange of mass, momentum and energy between the phases is described by additional source terms. Typically these terms are handled by relaxation procedures. Available relaxation procedures suffer from efficiency and robustness resulting in very costly computations that in general only allow for one-dimensional computations. Therefore we focus on the development of new efficient and robust numerical methods for relaxation processes. We derive exact procedures to determine mechanical and thermal equilibrium states. Further we introduce a novelmore » iterative method to treat the mass transfer for a three component mixture. All new procedures can be extended to an arbitrary number of inert ideal gases. We prove existence, uniqueness and physical admissibility of the resulting states and convergence of our new procedures. Efficiency and robustness of the procedures are verified by means of numerical computations in one and two space dimensions. - Highlights: • We develop novel relaxation procedures for a generalized, thermodynamically consistent Baer–Nunziato type model. • Exact procedures for mechanical and thermal relaxation procedures avoid artificial parameters. • Existence, uniqueness and physical admissibility of the equilibrium states are proven for special mixtures. • A novel iterative method for mass transfer is introduced for a three component mixture providing a unique and admissible equilibrium state.« less

Vlasov Simulation Study of Landau Damping Near the Persisting to Arrested Transition

NASA Astrophysics Data System (ADS)

Vinas, A. F.; Klimas, A. J.; Araneda, J. A.

2017-12-01

A 1-D electrostatic filtered Vlasov-Poisson simulation study is discussed. The transition from persisting to arrested Landau damping that is produced by increasing the strength of a sinusoidal perturbation on a background Vlasov-Poisson equilibrium is explored. Emphasis is placed on observed features of the electron phase-space distribution when the perturbation strength is near the transition value. A single ubiquitous waveform is found perturbing the space-averaged phase space distribution at almost any time in all of the simulations; the sole exception is the saturation stage that can occur at the end of the arrested damping scenario. This waveform contains relatively strong, very narrow structures in velocity bracketing ±vres - the velocities at which electrons must move to traverse the dominant field mode wavelength in one of its oscillation periods - and propagating with ±vres respectively. Local streams of electrons are found in these structures crossing the resonant velocities from low speed to high speed during Landau damping and from high speed to low speed during Landau growth. At the arrest time, when the field strength is briefly constant, these streams vanish. It is conjectured that the expected transfer of energy between electrons and field during Landau growth or damping has been visualized for the first time. No evidence is found in the phase-space distribution to support recent well established discoveries of a second order phase transition in the electric field evolution. While trapping is known to play a role for larger perturbation strengths, it is shown that trapping plays no role at any time in any of the simulations near the transition perturbation strength.

Soft active matter: a contemporary example of Edwardsian statistical mechanics

NASA Astrophysics Data System (ADS)

Liverpool, Tanniemola

Colonies of swimming bacteria, algae or spermatozoa are examples of active systems composed of interacting units that consume energy and collectively generate motion and mechanical stresses. Due to the anisotropy of their interactions, these active particles can exhibit orientational order at high concentrations and have been called ``living liquid crystals''. Biology at the cellular and multicellular scale provides numerous examples of these active systems. They provide a novel class of experimentally accessible system far from equilibrium. Their rich collective behaviour includes non-equilibrium phase transitions and pattern formation on mesoscopic scales. Interestingly however, some of the theoretical insights gained from field theories applied to equilibrium soft matter systems can be used to explain aspects of their behaviour, but with a number of surprising new twists. I will describe and summarise recent theoretical results characterising the behaviour of such soft active systems highlighting in particular the effects of their internal dynamics on their macroscopic behaviour. With support of the EPSRC Grant No. EP/G026440/1.

Non-thermal equilibrium plasma-liquid interactions with femtolitre droplets

NASA Astrophysics Data System (ADS)

Maguire, Paul; Mahony, Charles; Bingham, Andrew; Patel, Jenish; Rutherford, David; McDowell, David; Mariotti, Davide; Bennet, Euan; Potts, Hugh; Diver, Declan

2014-10-01

Plasma-induced non-equilibrium liquid chemistry is little understood. It depends on a complex interplay of interface and near surface processes, many involving energy-dependent electron-induced reactions and the transport of transient species such as hydrated electrons. Femtolitre liquid droplets, with an ultra-high ratio of surface area to volume, were transported through a low-temperature atmospheric pressure RF microplasma with transit times of 1--10 ms. Under a range of plasma operating conditions, we observe a number of non-equilibrium chemical processes that are dominated by energetic electron bombardment. Gas temperature and plasma parameters (ne ~ 1013 cm-3, Te < 4 eV) were determined while size and droplet velocity profiles were obtained using a microscope coupled to a fast ICCD camera under low light conditions. Laminar mixed-phase droplet flow is achieved and the plasma is seen to significantly deplete only the slower, smaller droplet component due possibly to the interplay between evaporation, Rayleigh instabilities and charge emission. Funding from EPSRC acknowledged (Grants EP/K006088/1 and EP/K006142/1).

Time- and Space-Resolved SAXS Experiments Inform on Phase Transition Kinetics in Hydrated, Liquid-Crystalline Films of Polyion-Surfactant Ion "Complex Salts".

PubMed

Li, Joaquim; Gustavsson, Charlotte; Piculell, Lennart

2016-05-24

Detailed time- and space-resolved SAXS experiments show the variation with hydration of liquid crystalline structures in ethanol-cast 5-80 μm thick films of polyion-surfactant ion "complex salts" (CS). The CS were dodecyl- (C12) or hexadecyl- (C16) trimethylammonium surfactants with polyacrylate (DP 25 or 6000) counter-polyions. The experiments were carried out on vertical films in humid air above a movable water bath, so that gradients of hydration were generated, which could rapidly be altered. Scans over different positions along a film, kept fixed relative to the bath, showed that the surfactant aggregates of the various liquid-crystalline CS structures grow in cross-sectional area with decreasing hydration. This behavior is attributed to the low water content. Studies of films undergoing rapid dehydration, made possible by the original experimental setup, gave strong evidence that some of the investigated systems remain kinetically trapped for minutes in a nonequilibrium Pm3n micellar cubic phase before switching to the equilibrium P6mm 2D hexagonal phase. Both the length of the polyion and the length of the surfactant hydrocarbon "tail" affect the kinetics of the phase transition. The slowness of the cubic-to-hexagonal structural transition is attributed to the fact that it requires major rearrangements of the polyions and surfactant ions relative to each other. By contrast, other structure changes, such as between the hexagonal and rectangular phases, were observed to occur much more rapidly.

Glass-liquid phase separation in highly supersaturated aqueous solutions of telaprevir.

PubMed

Mosquera-Giraldo, Laura I; Taylor, Lynne S

2015-02-02

Amorphous solid dispersions are of great current interest because they can improve the delivery of poorly water-soluble compounds. It has been recently noted that the highly supersaturated solutions generated by dissolution of some ASDs can undergo a phase transition to a colloidal, disordered, drug-rich phase when the concentration exceeds the "amorphous solubility" of the drug. The purpose of this study was to investigate the phase behavior of supersaturated solutions of telaprevir, which is formulated as an amorphous solid dispersion in the commercial product. Different analytical techniques including proton nuclear magnetic resonance spectroscopy (NMR), ultraviolet spectroscopy (UV), fluorescence spectroscopy and flux measurements were used to evaluate the properties of aqueous supersaturated solutions of telaprevir. It was found that highly supersaturated solutions of telaprevir underwent glass-liquid phase separation (GLPS) when the concentration exceeded 90 μg/mL, forming a water-saturated colloidal, amorphous drug-rich phase with a glass transition temperature of 52 °C. From flux measurements, it was observed that the "free" drug concentration reached a maximum at the concentration where GLPS occurred, and did not increase further as the concentration was increased. This phase behavior, which results in a precipitate and a metastable equilibrium between a supersaturated solution and a drug-rich phase, is obviously important in the context of evaluating amorphous solid dispersion formulations and their crystallization routes.

Efficient chemical potential evaluation with kinetic Monte Carlo method and non-uniform external potential: Lennard-Jones fluid, liquid, and solid

NASA Astrophysics Data System (ADS)

Ustinov, E. A.

2017-07-01

The aim of this paper is to present a method of a direct evaluation of the chemical potential of fluid, liquid, and solid with kinetic Monte Carlo simulation. The method is illustrated with the 12-6 Lennard-Jones (LJ) system over a wide range of density and temperature. A distinctive feature of the methodology used in the present study is imposing an external potential on the elongated simulation box to split the system into two equilibrium phases, one of which is substantially diluted. This technique provides a reliable direct evaluation of the chemical potential of the whole non-uniform system (including that of the uniformly distributed dense phase in the central zone of the box), which, for example, is impossible in simulation of the uniform crystalline phase. The parameters of the vapor-liquid, liquid-solid, and fluid-solid transitions have been reliably determined. The chemical potential and the pressure are defined as thermodynamically consistent functions of density and temperature separately for the liquid and the solid (FCC) phases. It has been shown that in two-phase systems separated by a flat interface, the crystal melting always occurs at equilibrium conditions. It is also proved that in the limit of zero temperature, the specific heat capacity of an LJ crystal at constant volume is exactly 3Rg (where Rg is the gas constant) without resorting to harmonic oscillators.

An extensive study of Bose-Einstein condensation in liquid helium using Tsallis statistics

NASA Astrophysics Data System (ADS)

Guha, Atanu; Das, Prasanta Kumar

2018-05-01

Realistic scenario can be represented by general canonical ensemble way better than the ideal one, with proper parameter sets involved. We study the Bose-Einstein condensation phenomena of liquid helium within the framework of Tsallis statistics. With a comparatively high value of the deformation parameter q(∼ 1 . 4) , the theoretically calculated value of the critical temperature (Tc) of the phase transition of liquid helium is found to agree with the experimentally determined value (Tc = 2 . 17 K), although they differs from each other for q = 1 (undeformed scenario). This throws a light on the understanding of the phenomenon and connects temperature fluctuation(non-equilibrium conditions) with the interactions between atoms qualitatively. More interactions between atoms give rise to more non-equilibrium conditions which is as expected.

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.

Fluctuations in a model ferromagnetic film driven by a slowly oscillating field with a constant bias

NASA Astrophysics Data System (ADS)

Buendía, Gloria M.; Rikvold, Per Arne

2017-10-01

We present a numerical and theoretical study that supports and explains recent experimental results on anomalous magnetization fluctuations of a uniaxial ferromagnetic film in its low-temperature phase, which is forced by an oscillating field above the critical period of the associated dynamic phase transition (DPT) [P. Riego, P. Vavassori, and A. Berger, Phys. Rev. Lett. 118, 117202 (2017), 10.1103/PhysRevLett.118.117202]. For this purpose, we perform kinetic Monte Carlo simulations of a two-dimensional Ising model with nearest-neighbor ferromagnetic interactions in the presence of a sinusoidally oscillating field, to which is added a constant bias field. We study a large range of system sizes and supercritical periods and analyze the data using a droplet-theoretical description of magnetization switching. We find that the period-averaged magnetization, which plays the role of the order parameter for the DPT, presents large fluctuations that give rise to well-defined peaks in its scaled variance and its susceptibility with respect to the bias field. The peaks are symmetric with respect to zero bias and located at values of the bias field that increase toward the field amplitude as an inverse logarithm of the field oscillation period. Our results indicate that this effect is independent of the system size for large systems, ruling out critical behavior associated with a phase transition. Rather, it is a stochastic-resonance phenomenon that has no counterpart in the corresponding thermodynamic phase transition, providing a reminder that the equivalence of the DPT to an equilibrium phase transition is limited to the critical region near the critical period and zero bias.

Phase Transitions in Geomorphology

NASA Astrophysics Data System (ADS)

Ortiz, C. P.; Jerolmack, D. J.

2015-12-01

Landscapes are patterns in a dynamic steady-state, due to competing processes that smooth or sharpen features over large distances and times. Geomorphic transport laws have been developed to model the mass-flux due to different processes, but are unreasonably effective at recovering the scaling relations of landscape features. Using a continuum approximation to compare experimental landscapes and the observed landscapes of the earth, one finds they share similar morphodynamics despite a breakdown of classical dynamical similarity between the two. We propose the origin of this effectiveness is a different kind of dynamic similarity in the statistics of initiation and cessation of motion of groups of grains, which is common to disordered systems of grains under external driving. We will show how the existing data of sediment transport points to common signatures with dynamical phase transitions between "mobile" and "immobile" phases in other disordered systems, particularly granular materials, colloids, and foams. Viewing landscape evolution from the lens of non-equilibrium statistical physics of disordered systems leads to predictions that the transition of bulk measurements such as particle flux is continuous from one phase to another, that the collective nature of the particle dynamics leads to very slow aging of bulk properties, and that the dynamics are history-dependent. Recent results from sediment transport experiments support these predictions, suggesting that existing geomorphic transport laws may need to be replaced by a new generation of stochastic models with ingredients based on the physics of disordered phase transitions. We discuss possible strategies for extracting the necessary information to develop these models from measurements of geomorphic transport noise by connecting particle-scale collective dynamics and space-time fluctuations over landscape features.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Critical behavior of the XY-rotor model on regular and small-world networks

NASA Astrophysics Data System (ADS)

De Nigris, Sarah; Leoncini, Xavier

2013-07-01

We study the XY rotors model on small networks whose number of links scales with the system size Nlinks˜Nγ, where 1≤γ≤2. We first focus on regular one-dimensional rings in the microcanonical ensemble. For γ<1.5 the model behaves like a short-range one and no phase transition occurs. For γ>1.5, the system equilibrium properties are found to be identical to the mean field, which displays a second-order phase transition at a critical energy density ɛ=E/N,ɛc=0.75. Moreover, for γc≃1.5 we find that a nontrivial state emerges, characterized by an infinite susceptibility. We then consider small-world networks, using the Watts-Strogatz mechanism on the regular networks parametrized by γ. We first analyze the topology and find that the small-world regime appears for rewiring probabilities which scale as pSW∝1/Nγ. Then considering the XY-rotors model on these networks, we find that a second-order phase transition occurs at a critical energy ɛc which logarithmically depends on the topological parameters p and γ. We also define a critical probability pMF, corresponding to the probability beyond which the mean field is quantitatively recovered, and we analyze its dependence on γ.

Constitutive modeling of the dynamic-tensile-extrusion test of PTFE

NASA Astrophysics Data System (ADS)

Resnyansky, A. D.; Brown, E. N.; Trujillo, C. P.; Gray, G. T.

2017-01-01

Use of polymers in defense, aerospace and industrial applications under extreme loading conditions makes prediction of the behavior of these materials very important. Crucial to this is knowledge of the physical damage response in association with phase transformations during loading and the ability to predict this via multi-phase simulation accounting for thermodynamical non-equilibrium and strain rate sensitivity. The current work analyzes Dynamic-Tensile-Extrusion (Dyn-Ten-Ext) experiments on polytetrafluoroethylene (PTFE). In particular, the phase transition during loading and subsequent tension are analyzed using a two-phase rate sensitive material model implemented in the CTH hydrocode. The calculations are compared with experimental high-speed photography. Deformation patterns and their link with changing loading modes are analyzed numerically and correlated to the test observations. It is concluded that the phase transformation is not as critical to the response of PTFE under Dyn-Ten-Ext loading as it is during the Taylor rod impact testing.

Non-extensive statistical analysis of magnetic field during the March 2012 ICME event using a multi-spacecraft approach

NASA Astrophysics Data System (ADS)

Pavlos, G. P.; Malandraki, O. E.; Pavlos, E. G.; Iliopoulos, A. C.; Karakatsanis, L. P.

2016-12-01

In this study we present some new and significant results concerning the dynamics of interplanetary coronal mass ejections (ICMEs) observed in the near Earth at L1 solar wind environment, as well as its effect in Earth's magnetosphere. The results are referred to Tsallis non-extensive statistics and in particular to the estimation of Tsallis q-triplet, (qstat ,qsen ,qrel) of magnetic field time series of the ICME observed at the Earth resulting from the solar eruptive activity on March 7, 2012 at the Sun. For this, we used a multi-spacecraft approach based on data experiments from ACE, CLUSTER 4, THEMIS-E and THEMIS-C spacecraft. For the data analysis different time periods were considered, sorted as ;quiet;, ;shock; and ;aftershock;, while different space domains such as the Interplanetary space (near Earth at L1 and upstream of the Earth's bowshock), the Earth's magnetosheath and magnetotail, were also taken into account. Our results reveal significant differences in statistical and dynamical features, indicating important variations of the magnetic field dynamics both in time and space domains during the shock event, in terms of rate of entropy production, relaxation dynamics and non-equilibrium meta-stable stationary states. So far, Tsallis non-extensive statistical theory and Tsallis extension of the Boltzmann-Gibbs entropy principle to the q-entropy principle (Tsallis, 1988, 2009) reveal strong universality character concerning non-equilibrium dynamics (Pavlos et al. 2012a,b, 2014a,b; Karakatsanis et al. 2013). Tsallis q-entropy principle can explain the emergence of a series of new and significant physical characteristics in distributed systems as well as in space plasmas. Such characteristics are: non-Gaussian statistics and anomalous diffusion processes, strange and fractional dynamics, multifractal, percolating and intermittent turbulence structures, multiscale and long spatio-temporal correlations, fractional acceleration and Non-Equilibrium Stationary States (NESS) or non-equilibrium self-organization process and non-equilibrium phase transition and topological phase transition processes according to Zelenyi and Milovanov (2004). In this direction, our results reveal clearly strong self-organization and development of macroscopic ordering of plasma system related to strengthen of non-extensivity, multifractality and intermittency everywhere in the space plasmas region during the CME event.

Formation and Initiation of Erupting Flux Rope and Embedded Filament Driven by Photospheric Converging Motion

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

Zhao Xiaozhou; Gan, Weiqun; Xia, Chun

2017-06-01

In this paper, we study how a flux rope (FR) is formed and evolves into the corresponding structure of a coronal mass ejection (CME) numerically driven by photospheric converging motion. A two-and-a-half-dimensional magnetohydrodynamics simulation is conducted in a chromosphere-transition-corona setup. The initial arcade-like linear force-free magnetic field is driven by an imposed slow motion converging toward the magnetic inversion line at the bottom boundary. The convergence brings opposite-polarity magnetic flux to the polarity inversion, giving rise to the formation of an FR by magnetic reconnection and eventually to the eruption of a CME. During the FR formation, an embedded prominencemore » gets formed by the levitation of chromospheric material. We confirm that the converging flow is a potential mechanism for the formation of FRs and a possible triggering mechanism for CMEs. We investigate the thermal, dynamical, and magnetic properties of the FR and its embedded prominence by tracking their thermal evolution, analyzing their force balance, and measuring their kinematic quantities. The phase transition from the initiation phase to the acceleration phase of the kinematic evolution of the FR was observed in our simulation. The FR undergoes a series of quasi-static equilibrium states in the initiation phase; while in the acceleration phase the FR is driven by Lorentz force and the impulsive acceleration occurs. The underlying physical reason for the phase transition is the change of the reconnection mechanism from the Sweet–Parker to the unsteady bursty regime of reconnection in the evolving current sheet underneath the FR.« less

Shock-induced superheating and melting curves of geophysically important minerals

NASA Astrophysics Data System (ADS)

Luo, Sheng-Nian; Ahrens, Thomas J.

2004-06-01

Shock-state temperature and sound-speed measurements on crystalline materials, demonstrate superheating-melting behavior distinct from equilibrium melting. Shocked solid can be superheated to the maximum temperature, Tc'. At slightly higher pressure, Pc, shock melting occurs, and induces a lower shock temperature, Tc. The Hugoniot state, ( Pc, Tc), is inferred to lie along the equilibrium melting curve. The amount of superheating achieved on Hugoniot is, ΘH+= Tc'/ Tc-1. Shock-induced superheating for a number of silicates, alkali halides and metals agrees closely with the predictions of a systematic framework describing superheating at various heating rates [Appl. Phys. Lett. 82 (12) (2003) 1836]. High-pressure melting curves are constructed by integration from ( Pc, Tc) based on the Lindemann law. We calculate the volume and entropy changes upon melting at ( Pc, Tc) assuming the R ln 2 rule ( R is the gas constant) for the disordering entropy of melting [J. Chem. Phys. 19 (1951) 93; Sov. Phys. Usp. 117 (1975) 625; Poirier, J.P., 1991. Introduction to the Physics of the Earth's Interior. Cambridge University Press, Cambridge, 102 pp.]. ( Pc, Tc) and the Lindemann melting curves are in excellent accord with diamond-anvil cell (DAC) results for NaCl, KBr and stishovite. But significant discrepancies exist for transition metals. If we extrapolate the DAC melting data [Phys. Rev. B 63 (2001) 132104] for transition metals (Fe, V, Mo, W and Ta) to 200-400 GPa where shock melting occurs, shock temperature measurement and calculation would indicate ΘH+˜0.7-2.0. These large values of superheating are not consistent with the superheating systematics. The discrepancies could be reconciled by possible solid-solid phase transitions at high pressures. In particular, this work suggests that Fe undergoes a possible solid-solid phase transition at ˜200 GPa and melts at ˜270 GPa upon shock wave loading, and the melting temperature is ˜6300 K at 330 GPa.

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.

Phase equilibrium in argon films stabilized by homogeneous surfaces and thermodynamics of two-stage melting transition.

PubMed

Ustinov, E A

2014-02-21

Freezing of gases adsorbed on open surfaces (e.g., graphite) and in narrow pores is a widespread phenomenon which is a subject of a large number of publications. Modeling of the gas/liquid-solid transition is usually accomplished with a molecular simulation technique. However, quantitative analysis of the gas/liquid-solid coexistence and thermodynamic properties of the solid layer still encounters serious difficulties. This is mainly due to the effect of simulation box size on the lattice constant. Since the lattice constant is a function of loading and temperature, once the ordering transition has occurred, the simulation box size must be corrected in the course of simulation according to the Gibbs-Duhem equation. A significant problem is also associated with accurate prediction of the two-dimensional liquid-solid coexistence because of a small difference in densities of coexisting phases. The aim of this study is thermodynamic analysis of the two-dimensional phase coexistence in systems involving crystal-like free of defects layers in narrow slit pores. A special attention was paid to the determination of triple point temperatures. It is shown that intrinsic properties of argon monolayer adsorbed on the graphite surface are similar to those of isolated monolayer accommodated in the slit pore having width of two argon collision diameters. Analysis of the latter system is shown to be clearer and less time-consuming than the former one, which has allowed for explanation of the experimentally observed two-stage melting transition of argon monolayer on graphite without invoking the periodic surface potential modulation and orientational transition.

Phase equilibrium in argon films stabilized by homogeneous surfaces and thermodynamics of two-stage melting transition

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

Ustinov, E. A., E-mail: eustinov@mail.wplus.net

Freezing of gases adsorbed on open surfaces (e.g., graphite) and in narrow pores is a widespread phenomenon which is a subject of a large number of publications. Modeling of the gas/liquid–solid transition is usually accomplished with a molecular simulation technique. However, quantitative analysis of the gas/liquid–solid coexistence and thermodynamic properties of the solid layer still encounters serious difficulties. This is mainly due to the effect of simulation box size on the lattice constant. Since the lattice constant is a function of loading and temperature, once the ordering transition has occurred, the simulation box size must be corrected in the coursemore » of simulation according to the Gibbs–Duhem equation. A significant problem is also associated with accurate prediction of the two-dimensional liquid–solid coexistence because of a small difference in densities of coexisting phases. The aim of this study is thermodynamic analysis of the two-dimensional phase coexistence in systems involving crystal-like free of defects layers in narrow slit pores. A special attention was paid to the determination of triple point temperatures. It is shown that intrinsic properties of argon monolayer adsorbed on the graphite surface are similar to those of isolated monolayer accommodated in the slit pore having width of two argon collision diameters. Analysis of the latter system is shown to be clearer and less time-consuming than the former one, which has allowed for explanation of the experimentally observed two-stage melting transition of argon monolayer on graphite without invoking the periodic surface potential modulation and orientational transition.« less

Particle-based simulations of bilayer membranes: self-assembly, structural analysis, and shock-wave damage

NASA Astrophysics Data System (ADS)

Steinhauser, Martin O.; Schindler, Tanja

2017-01-01

We report on the results of particle-based, coarse-grained molecular dynamics simulations of amphiphilic lipid molecules in aqueous environment where the membrane structures at equilibrium are subsequently exposed to strong shock waves, and their damage is analyzed. The lipid molecules self-assemble from unbiased random initial configurations to form stable bilayer membranes, including closed vesicles. During self-assembly of lipid molecules, we observe several stages of clustering, starting with many small clusters of lipids, gradually merging together to finally form one single bilayer membrane. We find that the clustering of lipids sensitively depends on the hydrophobic interaction h_c of the lipid tails in our model and on temperature T of the system. The self-assembled bilayer membranes are quantitatively analyzed at equilibrium with respect to their degree of order and their local structure. We also show that—by analyzing the membrane fluctuations and using a linearized theory— we obtain area compression moduli K_A and bending stiffnesses κ _B for our bilayer membranes which are within the experimental range of in vivo and in vitro measurements of biological membranes. We also discuss the density profile and the pair correlation function of our model membranes at equilibrium which has not been done in previous studies of particle-based membrane models. Furthermore, we present a detailed phase diagram of our lipid model that exhibits a sol-gel transition between quasi-solid and fluid domains, and domains where no self-assembly of lipids occurs. In addition, we present in the phase diagram the conditions for temperature T and hydrophobicity h_c of the lipid tails of our model to form closed vesicles. The stable bilayer membranes obtained at equilibrium are then subjected to strong shock waves in a shock tube setup, and we investigate the damage in the membranes due to their interaction with shock waves. Here, we find a transition from self-repairing membranes (reducing their damage after impact) and permanent (irreversible) damage, depending on the shock front speed. The here presented idea of using coarse-grained (CG) particle models for soft matter systems in combination with the investigation of shock-wave effects in these systems is a quite new approach.

A novel multiphysic model for simulation of swelling equilibrium of ionized thermal-stimulus responsive hydrogels

NASA Astrophysics Data System (ADS)

Li, Hua; Wang, Xiaogui; Yan, Guoping; Lam, K. Y.; Cheng, Sixue; Zou, Tao; Zhuo, Renxi

2005-03-01

In this paper, a novel multiphysic mathematical model is developed for simulation of swelling equilibrium of ionized temperature sensitive hydrogels with the volume phase transition, and it is termed the multi-effect-coupling thermal-stimulus (MECtherm) model. This model consists of the steady-state Nernst-Planck equation, Poisson equation and swelling equilibrium governing equation based on the Flory's mean field theory, in which two types of polymer-solvent interaction parameters, as the functions of temperature and polymer-network volume fraction, are specified with or without consideration of the hydrogen bond interaction. In order to examine the MECtherm model consisting of nonlinear partial differential equations, a meshless Hermite-Cloud method is used for numerical solution of one-dimensional swelling equilibrium of thermal-stimulus responsive hydrogels immersed in a bathing solution. The computed results are in very good agreements with experimental data for the variation of volume swelling ratio with temperature. The influences of the salt concentration and initial fixed-charge density are discussed in detail on the variations of volume swelling ratio of hydrogels, mobile ion concentrations and electric potential of both interior hydrogels and exterior bathing solution.

Non-Extensive Statistical Analysis of Magnetic Field and SEPs during the March 2012 ICME event, using a multi-spacecraft approach

NASA Astrophysics Data System (ADS)

Pavlos, George; Malandraki, Olga; Pavlos, Evgenios; Iliopoulos, Aggelos; Karakatsanis, Leonidas

2017-04-01

As the solar plasma lives far from equilibrium it is an excellent laboratory for testing non-equilibrium statistical mechanics. In this study, we present the highlights of Tsallis non-extensive statistical mechanics as concerns their applications at solar plasma dynamics, especially at solar wind phenomena and magnetosphere. In this study we present some new and significant results concerning the dynamics of interplanetary coronal mass ejections (ICMEs) observed in the near Earth at L1 solar wind environment, as well as its effect in Earth's magnetosphere. The results are referred to Tsallis non-extensive statistics and in particular to the estimation of Tsallis q-triplet, (qstat, qsen, qrel) of SEPs time series observed at the interplanetary space and magnetic field time series of the ICME observed at the Earth resulting from the solar eruptive activity on March 7, 2012 at the Sun. For the magnetic field, we used a multi-spacecraft approach based on data experiments from ACE, CLUSTER 4, THEMIS-E and THEMIS-C spacecraft. For the data analysis different time periods were considered, sorted as "quiet", "shock" and "aftershock", while different space domains such as the Interplanetary space (near Earth at L1 and upstream of the Earth's bowshock), the Earth's magnetosheath and magnetotail, were also taken into account. Our results reveal significant differences in statistical and dynamical features, indicating important variations of the SEPs profile in time, and magnetic field dynamics both in time and space domains during the shock event, in terms of rate of entropy production, relaxation dynamics and non-equilibrium meta-stable stationary states. So far, Tsallis non-extensive statistical theory and Tsallis extension of the Boltzmann-Gibbs entropy principle to the q-entropy entropy principle (Tsallis, 1988, 2009) reveal strong universality character concerning non-equilibrium dynamics (Pavlos et al. 2012a,b, 2014, 2015, 2016; Karakatsanis et al. 2013). Tsallis q-entropy principle can explain the emergence of a series of new and significant physical characteristics in distributed systems as well as in space plasmas. Such characteristics are: non-Gaussian statistics and anomalous diffusion processes, strange and fractional dynamics, multifractal, percolating and intermittent turbulence structures, multiscale and long spatio-temporal correlations, fractional acceleration and Non-Equilibrium Stationary States (NESS) or non-equilibrium self-organization process and non-equilibrium phase transition and topological phase transition processes according to Zelenyi and Milovanov (2004). In this direction, our results reveal clearly strong self-organization and development of macroscopic ordering of plasma system related to strengthen of non-extensivity, multifractality and intermittency everywhere in the space plasmas region during the CME event. Acknowledgements: This project has received funding form the European Union's Horizon 2020 research and innovation program under grant agreement No 637324.

Discrete Time-Crystalline Order in Cavity and Circuit QED Systems

NASA Astrophysics Data System (ADS)

Gong, Zongping; Hamazaki, Ryusuke; Ueda, Masahito

2018-01-01

Discrete time crystals are a recently proposed and experimentally observed out-of-equilibrium dynamical phase of Floquet systems, where the stroboscopic dynamics of a local observable repeats itself at an integer multiple of the driving period. We address this issue in a driven-dissipative setup, focusing on the modulated open Dicke model, which can be implemented by cavity or circuit QED systems. In the thermodynamic limit, we employ semiclassical approaches and find rich dynamical phases on top of the discrete time-crystalline order. In a deep quantum regime with few qubits, we find clear signatures of a transient discrete time-crystalline behavior, which is absent in the isolated counterpart. We establish a phenomenology of dissipative discrete time crystals by generalizing the Landau theory of phase transitions to Floquet open systems.

[Effects of wind speed on drying processes of fuelbeds composed of Mongolian oak broad-leaves.

PubMed

Zhang, Li Bin; Sun, Ping; Jin, Sen

2016-11-18

Water desorption processes of fuel beds with Mongolian oak broad-leaves were observed under conditions with various wind speeds but nearly constant air temperature and humidity. The effects of wind speed on drying coefficients of fuel beds with various moisture contents were analyzed. Three phases of drying process, namely high initial moisture content (>75%) of phase 1, transition state of phase 2, and equilibrium phase III could be identified. During phase 1, water loss rate under higher wind speed was higher than that under lower wind speed. Water loss rate under higher wind speed was lower than that under lower wind speed during phase 2. During phase 3, water loss rates under different wind speeds were similar. The wind effects decreased with the decrease of fuel moisture. The drying coefficient of the Mongolian oak broad-leaves fuel beds was affected by wind speed and fuel bed compactness, and the interaction between these two factors. The coefficient increased with wind speed roughly in a monotonic cubic polynomial form.

Kardar-Parisi-Zhang universality in the phase distributions of one-dimensional exciton-polaritons

NASA Astrophysics Data System (ADS)

Squizzato, Davide; Canet, Léonie; Minguzzi, Anna

2018-05-01

Exciton-polaritons under driven-dissipative conditions exhibit a condensation transition that belongs to a different universality class from that of equilibrium Bose-Einstein condensates. By numerically solving the generalized Gross-Pitaevskii equation with realistic experimental parameters, we show that one-dimensional exciton-polaritons display fine features of Kardar-Parisi-Zhang (KPZ) dynamics. Beyond the scaling exponents, we show that their phase distribution follows the Tracy-Widom form predicted for KPZ growing interfaces. We moreover evidence a crossover to the stationary Baik-Rains statistics. We finally show that these features are unaffected on a certain timescale by the presence of a smooth disorder often present in experimental setups.

Single-bubble sonoluminescence as Dicke superradiance at finite temperature

NASA Astrophysics Data System (ADS)

Aparicio Alcalde, M.; Quevedo, H.; Svaiter, N. F.

2014-12-01

Sonoluminescence is a process in which a strong sound field is used to produce light in liquids. We explain sonoluminescence as a phase transition from ordinary fluorescence to a superradiant phase. We consider a spin-boson model composed of a single bosonic mode and an ensemble of N identical two-level atoms. We assume that the whole system is in thermal equilibrium with a reservoir at temperature β-1. We show that, in a ultrastrong-coupling regime, between the two-level atoms and the electromagnetic field it is possible to have a cooperative interaction of the molecules of the gas in the interior of the bubble with the field, generating sonoluminescence.

Phase transitions in tumor growth: V what can be expected from cancer glycolytic oscillations?

NASA Astrophysics Data System (ADS)

Martin, R. R.; Montero, S.; Silva, E.; Bizzarri, M.; Cocho, G.; Mansilla, R.; Nieto-Villar, J. M.

2017-11-01

Experimental evidence confirms the existence of glycolytic oscillations in cancer, which allows it to self-organize in time and space far from thermodynamic equilibrium, and provides it with high robustness, complexity and adaptability. A kinetic model is proposed for HeLa tumor cells grown in hypoxia conditions. It shows oscillations in a wide range of parameters. Two control parameters (glucose and inorganic phosphate concentration) were varied to explore the phase space, showing also the presence of limit cycles and bifurcations. The complexity of the system was evaluated by focusing on stationary state stability and Lempel-Ziv complexity. Moreover, the calculated entropy production rate was demonstrated behaving as a Lyapunov function.

Spatial fluctuations in transient creep deformation

NASA Astrophysics Data System (ADS)

Laurson, Lasse; Rosti, Jari; Koivisto, Juha; Miksic, Amandine; Alava, Mikko J.

2011-07-01

We study the spatial fluctuations of transient creep deformation of materials as a function of time, both by digital image correlation (DIC) measurements of paper samples and by numerical simulations of a crystal plasticity or discrete dislocation dynamics model. This model has a jamming or yielding phase transition, around which power law or Andrade creep is found. During primary creep, the relative strength of the strain rate fluctuations increases with time in both cases—the spatially averaged creep rate obeys the Andrade law epsilont ~ t - 0.7, while the time dependence of the spatial fluctuations of the local creep rates is given by Δepsilont ~ t - 0.5. A similar scaling for the fluctuations is found in the logarithmic creep regime that is typically observed for lower applied stresses. We review briefly some classical theories of Andrade creep from the point of view of such spatial fluctuations. We consider these phenomenological, time-dependent creep laws in terms of a description based on a non-equilibrium phase transition separating evolving and frozen states of the system when the externally applied load is varied. Such an interpretation is discussed further by the data collapse of the local deformations in the spirit of absorbing state/depinning phase transitions, as well as deformation-deformation correlations and the width of the cumulative strain distributions. The results are also compared with the order parameter fluctuations observed close to the depinning transition of the 2d linear interface model or the quenched Edwards-Wilkinson equation.

Ion-exchange controls the kinetics of deswelling of polyelectrolyte microgels in solutions of oppositely charged surfactant.

PubMed

Nilsson, Peter; Hansson, Per

2005-12-22

The kinetics of deswelling of sodium polyacrylate microgels (radius 30-140 microm) in aqueous solutions of dodecyltrimethylammonium bromide is investigated by means of micropipet-assisted light microscopy. The purpose of the study is to test a recent model (J. Phys. Chem. B 2003, 107, 9203) proposing that the rate of the volume change is controlled by the transport of surfactant from the solution to the gel core (ion exchange) via the surfactant-rich surface phase appearing in the gel during the volume transition. Equilibrium swelling characteristics of the gel network in surfactant-free solutions and with various amounts of surfactant present are presented and discussed with reference to related systems. A relationship between gel volume and degree of surfactant binding is determined and used in theoretical predictions of the deswelling kinetics. Experimental data for single gel beads observed during deswelling under conditions of forced convection are presented and compared with model calculations. It is demonstrated that the dependences of the kinetics on initial gel size, the surfactant concentration in the solution, and the liquid flow rate are well accounted for by the model. It is concluded that the deswelling rates of the studied gels are strongly influenced by the mass transport of surfactant between gel and solution (stagnant layer diffusion), but only to a minor extent by the transport through the surface phase. The results indicate that, during the volume transition, swelling equilibrium (network relaxation/transport of water) is established on a relatively short time scale and, therefore, can be treated as independent of the ion-exchange kinetics. Theoretical aspects of the kinetics and mechanisms of surfactant transport through the surface phase are discussed.

The Impact of Nonequilibrium and Equilibrium Fractionation on Two Different Deuterium Excess Definitions

NASA Astrophysics Data System (ADS)

Dütsch, Marina; Pfahl, Stephan; Sodemann, Harald

2017-12-01

The deuterium excess (d) is a useful measure for nonequilibrium effects of isotopic fractionation and can therefore provide information about the meteorological conditions in evaporation regions or during ice cloud formation. In addition to nonequilibrium fractionation, two other effects can change d during phase transitions. The first is the dependence of the equilibrium fractionation factors on temperature, and the second is the nonlinearity of the δ scale on which d is defined. The second effect can be avoided by using an alternative definition that is based on the logarithmic scale. However, in this case d is not conserved when air parcels mix, which can lead to changes without phase transitions. Here we provide a systematic analysis of the benefits and limitations of both deuterium excess definitions by separately quantifying the impact of the nonequilibrium effect, the temperature effect, the δ-scale effect, and the mixing effect in a simple Rayleigh model simulating the isotopic composition of air parcels during moist adiabatic ascent. The δ-scale effect is important in depleted air parcels, for which it can change the sign of the traditional deuterium excess in the remaining vapor from negative to positive. The alternative definition mainly reflects the nonequilibrium and temperature effect, while the mixing effect is about 2 orders of magnitude smaller. Thus, the alternative deuterium excess definition appears to be a more accurate measure for nonequilibrium effects in situations where moisture is depleted and the δ-scale effect is large, for instance, at high latitudes or altitudes.

Tsallis non-extensive statistics and solar wind plasma complexity

NASA Astrophysics Data System (ADS)

Pavlos, G. P.; Iliopoulos, A. C.; Zastenker, G. N.; Zelenyi, L. M.; Karakatsanis, L. P.; Riazantseva, M. O.; Xenakis, M. N.; Pavlos, E. G.

2015-03-01

This article presents novel results revealing non-equilibrium phase transition processes in the solar wind plasma during a strong shock event, which took place on 26th September 2011. Solar wind plasma is a typical case of stochastic spatiotemporal distribution of physical state variables such as force fields (B → , E →) and matter fields (particle and current densities or bulk plasma distributions). This study shows clearly the non-extensive and non-Gaussian character of the solar wind plasma and the existence of multi-scale strong correlations from the microscopic to the macroscopic level. It also underlines the inefficiency of classical magneto-hydro-dynamic (MHD) or plasma statistical theories, based on the classical central limit theorem (CLT), to explain the complexity of the solar wind dynamics, since these theories include smooth and differentiable spatial-temporal functions (MHD theory) or Gaussian statistics (Boltzmann-Maxwell statistical mechanics). On the contrary, the results of this study indicate the presence of non-Gaussian non-extensive statistics with heavy tails probability distribution functions, which are related to the q-extension of CLT. Finally, the results of this study can be understood in the framework of modern theoretical concepts such as non-extensive statistical mechanics (Tsallis, 2009), fractal topology (Zelenyi and Milovanov, 2004), turbulence theory (Frisch, 1996), strange dynamics (Zaslavsky, 2002), percolation theory (Milovanov, 1997), anomalous diffusion theory and anomalous transport theory (Milovanov, 2001), fractional dynamics (Tarasov, 2013) and non-equilibrium phase transition theory (Chang, 1992).

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

Non-equilibrium phase behavior and friction of confined molecular films under shear: A non-equilibrium molecular dynamics study.

PubMed

Maćkowiak, Sz; Heyes, D M; Dini, D; Brańka, A C

2016-10-28

The phase behavior of a confined liquid at high pressure and shear rate, such as is found in elastohydrodynamic lubrication, can influence the traction characteristics in machine operation. Generic aspects of this behavior are investigated here using Non-equilibrium Molecular Dynamics (NEMD) simulations of confined Lennard-Jones (LJ) films under load with a recently proposed wall-driven shearing method without wall atom tethering [C. Gattinoni et al., Phys. Rev. E 90, 043302 (2014)]. The focus is on thick films in which the nonequilibrium phases formed in the confined region impact on the traction properties. The nonequilibrium phase and tribological diagrams are mapped out in detail as a function of load, wall sliding speed, and atomic scale surface roughness, which is shown can have a significant effect. The transition between these phases is typically not sharp as the external conditions are varied. The magnitude of the friction coefficient depends strongly on the nonequilibrium phase adopted by the confined region of molecules, and in general does not follow the classical friction relations between macroscopic bodies, e.g., the frictional force can decrease with increasing load in the Plug-Slip (PS) region of the phase diagram owing to structural changes induced in the confined film. The friction coefficient can be extremely low (∼0.01) in the PS region as a result of incommensurate alignment between a (100) face-centered cubic wall plane and reconstructed (111) layers of the confined region near the wall. It is possible to exploit hysteresis to retain low friction PS states well into the central localization high wall speed region of the phase diagram. Stick-slip behavior due to periodic in-plane melting of layers in the confined region and subsequent annealing is observed at low wall speeds and moderate external loads. At intermediate wall speeds and pressure values (at least) the friction coefficient decreases with increasing well depth of the LJ potential between the wall atoms, but increases when the attractive part of the potential between wall atoms and confined molecules is made larger.

Financial Symmetry and Moods in the Market

PubMed Central

Savona, Roberto; Soumare, Maxence; Andersen, Jørgen Vitting

2015-01-01

This paper studies how certain speculative transitions in financial markets can be ascribed to a symmetry break that happens in the collective decision making. Investors are assumed to be bounded rational, using a limited set of information including past price history and expectation on future dividends. Investment strategies are dynamically changed based on realized returns within a game theoretical scheme with Nash equilibria. In such a setting, markets behave as complex systems whose payoff reflect an intrinsic financial symmetry that guarantees equilibrium in price dynamics (fundamentalist state) until the symmetry is broken leading to bubble or anti-bubble scenarios (speculative state). We model such two-phase transition in a micro-to-macro scheme through a Ginzburg-Landau-based power expansion leading to a market temperature parameter which modulates the state transitions in the market. Via simulations we prove that transitions in the market price dynamics can be phenomenologically explained by the number of traders, the number of strategies and amount of information used by agents, all included in our market temperature parameter. PMID:25856392

Financial symmetry and moods in the market.

PubMed

Savona, Roberto; Soumare, Maxence; Andersen, Jørgen Vitting

2015-01-01

This paper studies how certain speculative transitions in financial markets can be ascribed to a symmetry break that happens in the collective decision making. Investors are assumed to be bounded rational, using a limited set of information including past price history and expectation on future dividends. Investment strategies are dynamically changed based on realized returns within a game theoretical scheme with Nash equilibria. In such a setting, markets behave as complex systems whose payoff reflect an intrinsic financial symmetry that guarantees equilibrium in price dynamics (fundamentalist state) until the symmetry is broken leading to bubble or anti-bubble scenarios (speculative state). We model such two-phase transition in a micro-to-macro scheme through a Ginzburg-Landau-based power expansion leading to a market temperature parameter which modulates the state transitions in the market. Via simulations we prove that transitions in the market price dynamics can be phenomenologically explained by the number of traders, the number of strategies and amount of information used by agents, all included in our market temperature parameter.

Enhanced Spin Conductance of a Thin-Film Insulating Antiferromagnet

NASA Astrophysics Data System (ADS)

Bender, Scott A.; Skarsvâg, Hans; Brataas, Arne; Duine, Rembert A.

2017-08-01

We investigate spin transport by thermally excited spin waves in an antiferromagnetic insulator. Starting from a stochastic Landau-Lifshitz-Gilbert phenomenology, we obtain the out-of-equilibrium spin-wave properties. In linear response to spin biasing and a temperature gradient, we compute the spin transport through a normal-metal-antiferromagnet-normal-metal heterostructure. We show that the spin conductance diverges as one approaches the spin-flop transition; this enhancement of the conductance should be readily observable by sweeping the magnetic field across the spin-flop transition. The results from such experiments may, on the one hand, enhance our understanding of spin transport near a phase transition, and on the other be useful for applications that require a large degree of tunability of spin currents. In contrast, the spin Seebeck coefficient does not diverge at the spin-flop transition. Furthermore, the spin Seebeck coefficient is finite even at zero magnetic field, provided that the normal metal contacts break the symmetry between the antiferromagnetic sublattices.

Transition to exponential relaxation in weakly disordered electron glasses

NASA Astrophysics Data System (ADS)

Ovadyahu, Z.

2018-06-01

The out-of-equilibrium excess conductance of electron-glasses Δ G (t ) typically relaxes with a logarithmic time dependence. Here it is shown that the log(t ) relaxation of a weakly disordered InxO film crosses over asymptotically to an exponential dependence Δ G (t )∝exp {-[t /τ (∞ )]} . This allows for assigning a well-defined relaxation-time τ (∞ ) for a given system disorder (characterized by the Ioffe-Regel parameter kFℓ ). Near the metal-insulator transition, τ (∞ ) obeys the scaling relation τ (∞ ) ∝[(kFℓ)C-kFℓ ] with the same critical disorder (kFℓ)C where the zero-temperature conductivity of this system vanishes. The latter defines the position of the disorder-driven metal-to-insulator transition which is a quantum-phase transition. In this regard the electron glass differs from classical glasses, such as the structural glass and spin glass. The ability to experimentally assign an unambiguous relaxation time allows us to demonstrate the steep dependence of the electron-glass dynamics on carrier concentration.

Kinetics from Replica Exchange Molecular Dynamics Simulations.

PubMed

Stelzl, Lukas S; Hummer, Gerhard

2017-08-08

Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.

Topological defect formation and spontaneous symmetry breaking in ion Coulomb crystals.

PubMed

Pyka, K; Keller, J; Partner, H L; Nigmatullin, R; Burgermeister, T; Meier, D M; Kuhlmann, K; Retzker, A; Plenio, M B; Zurek, W H; del Campo, A; Mehlstäubler, T E

2013-01-01

Symmetry breaking phase transitions play an important role in nature. When a system traverses such a transition at a finite rate, its causally disconnected regions choose the new broken symmetry state independently. Where such local choices are incompatible, topological defects can form. The Kibble-Zurek mechanism predicts the defect densities to follow a power law that scales with the rate of the transition. Owing to its ubiquitous nature, this theory finds application in a wide field of systems ranging from cosmology to condensed matter. Here we present the successful creation of defects in ion Coulomb crystals by a controlled quench of the confining potential, and observe an enhanced power law scaling in accordance with numerical simulations and recent predictions. This simple system with well-defined critical exponents opens up ways to investigate the physics of non-equilibrium dynamics from the classical to the quantum regime.

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.

Ultrafast visualization of crystallization and grain growth in shock-compressed SiO2

PubMed Central

Gleason, A. E.; Bolme, C. A.; Lee, H. J.; Nagler, B.; Galtier, E.; Milathianaki, D.; Hawreliak, J.; Kraus, R. G.; Eggert, J. H.; Fratanduono, D. E.; Collins, G. W.; Sandberg, R.; Yang, W.; Mao, W. L.

2015-01-01

Pressure- and temperature-induced phase transitions have been studied for more than a century but very little is known about the non-equilibrium processes by which the atoms rearrange. Shock compression generates a nearly instantaneous propagating high-pressure/temperature condition while in situ X-ray diffraction (XRD) probes the time-dependent atomic arrangement. Here we present in situ pump–probe XRD measurements on shock-compressed fused silica, revealing an amorphous to crystalline high-pressure stishovite phase transition. Using the size broadening of the diffraction peaks, the growth of nanocrystalline stishovite grains is resolved on the nanosecond timescale just after shock compression. At applied pressures above 18 GPa the nuclueation of stishovite appears to be kinetically limited to 1.4±0.4 ns. The functional form of this grain growth suggests homogeneous nucleation and attachment as the growth mechanism. These are the first observations of crystalline grain growth in the shock front between low- and high-pressure states via XRD. PMID:26337754

Had We But World Enough, and Time... But We Don't!: Justifying the Thermodynamic and Infinite-Time Limits in Statistical Mechanics

NASA Astrophysics Data System (ADS)

Palacios, Patricia

2018-05-01

In this paper, I compare the use of the thermodynamic limit in the theory of phase transitions with the infinite-time limit in the explanation of equilibrium statistical mechanics. In the case of phase transitions, I will argue that the thermodynamic limit can be justified pragmatically since the limit behavior (i) also arises before we get to the limit and (ii) for values of N that are physically significant. However, I will contend that the justification of the infinite-time limit is less straightforward. In fact, I will point out that even in cases where one can recover the limit behavior for finite t, i.e. before we get to the limit, one cannot recover this behavior for realistic time scales. I will claim that this leads us to reconsider the role that the rate of convergence plays in the justification of infinite limits and calls for a revision of the so-called Butterfield's principle.

Had We But World Enough, and Time... But We Don't!: Justifying the Thermodynamic and Infinite-Time Limits in Statistical Mechanics

NASA Astrophysics Data System (ADS)

Palacios, Patricia

2018-04-01

In this paper, I compare the use of the thermodynamic limit in the theory of phase transitions with the infinite-time limit in the explanation of equilibrium statistical mechanics. In the case of phase transitions, I will argue that the thermodynamic limit can be justified pragmatically since the limit behavior (i) also arises before we get to the limit and (ii) for values of N that are physically significant. However, I will contend that the justification of the infinite-time limit is less straightforward. In fact, I will point out that even in cases where one can recover the limit behavior for finite t, i.e. before we get to the limit, one cannot recover this behavior for realistic time scales. I will claim that this leads us to reconsider the role that the rate of convergence plays in the justification of infinite limits and calls for a revision of the so-called Butterfield's principle.

Ultrafast visualization of crystallization and grain growth in shock-compressed SiO 2

DOE PAGES

Gleason, A. E.; Bolme, C. A.; Lee, H. J.; ...

2015-09-04

Pressure- and temperature-induced phase transitions have been studied for more than a century but very little is known about the non-equilibrium processes by which the atoms rearrange. Shock compression generates a nearly instantaneous propagating high-pressure/temperature condition while in situ X-ray diffraction (XRD) probes the time-dependent atomic arrangement. Here we present in situ pump–probe XRD measurements on shock-compressed fused silica, revealing an amorphous to crystalline high-pressure stishovite phase transition. Using the size broadening of the diffraction peaks, the growth of nanocrystalline stishovite grains is resolved on the nanosecond timescale just after shock compression. At applied pressures above 18 GPa the nuclueationmore » of stishovite appears to be kinetically limited to 1.4 ± 0.4 ns. The functional form of this grain growth suggests homogeneous nucleation and attachment as the growth mechanism. As a result, these are the first observations of crystalline grain growth in the shock front between low- and high-pressure states via XRD.« less