Self-organization of network dynamics into local quantized states.

PubMed

Nicolaides, Christos; Juanes, Ruben; Cueto-Felgueroso, Luis

2016-02-17

Self-organization and pattern formation in network-organized systems emerges from the collective activation and interaction of many interconnected units. A striking feature of these non-equilibrium structures is that they are often localized and robust: only a small subset of the nodes, or cell assembly, is activated. Understanding the role of cell assemblies as basic functional units in neural networks and socio-technical systems emerges as a fundamental challenge in network theory. A key open question is how these elementary building blocks emerge, and how they operate, linking structure and function in complex networks. Here we show that a network analogue of the Swift-Hohenberg continuum model-a minimal-ingredients model of nodal activation and interaction within a complex network-is able to produce a complex suite of localized patterns. Hence, the spontaneous formation of robust operational cell assemblies in complex networks can be explained as the result of self-organization, even in the absence of synaptic reinforcements.

Self-organization of network dynamics into local quantized states

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

Nicolaides, Christos; Juanes, Ruben; Cueto-Felgueroso, Luis

Self-organization and pattern formation in network-organized systems emerges from the collective activation and interaction of many interconnected units. A striking feature of these non-equilibrium structures is that they are often localized and robust: only a small subset of the nodes, or cell assembly, is activated. Understanding the role of cell assemblies as basic functional units in neural networks and socio-technical systems emerges as a fundamental challenge in network theory. A key open question is how these elementary building blocks emerge, and how they operate, linking structure and function in complex networks. Here we show that a network analogue of themore » Swift-Hohenberg continuum model—a minimal-ingredients model of nodal activation and interaction within a complex network—is able to produce a complex suite of localized patterns. Thus, the spontaneous formation of robust operational cell assemblies in complex networks can be explained as the result of self-organization, even in the absence of synaptic reinforcements.« less

Nonequilibrium Synthesis of Highly Porous Single-Crystalline Oxide Nanostructures

DOE PAGES

Lee, Dongkyu; Gao, Xiang; Fan, Lisha; ...

2017-01-20

A novel synthesis route to the formation of vertically aligned single–crystalline oxide nanostructures is found by precisely controlling the nonequilibrium pulsed laser deposition process. Here, the columnar nanostructures with deep crevices offering a large surface area are generated owing to the diffusion limited geometric shadowing effect.

Equilibrium, quasi-equilibrium, and nonequilibrium freezing of mammalian embryos.

PubMed

Mazur, P

1990-08-01

The first successful freezing of early embryos to -196 degrees C in 1972 required that they be cooled slowly at approximately 1 degree C/min to about -70 degrees C. Subsequent observations and physical/chemical analyses indicate that embryos cooled at that rate dehydrate sufficiently to maintain the chemical potential of their intracellular water close to that of the water in the partly frozen extracellular solution. Consequently, such slow freezing is referred to as equilibrium freezing. In 1972 and since, a number of investigators have studied the responses of embryos to departures from equilibrium freezing. When disequilibrium is achieved by the use of higher constant cooling rates to -70 degrees C, the results is usually intracellular ice formation and embryo death. That result is quantitatively in accord with the predictions of the physical/chemical analysis of the kinetics of water loss as a function of cooling rate. However, other procedures involving rapid nonequilibrium cooling do not result in high mortality. One common element in these other nonequilibrium procedures is that, before the temperature has dropped to a level that permits intracellular ice formation, the embryo water content is reduced to the point at which the subsequent rapid nonequilibrium cooling results in either the formation of small innocuous intracellular ice crystals or the conversion of the intracellular solution into a glass. In both cases, high survival requires that subsequent warming be rapid, to prevent recrystallization or devitrification. The physical/chemical analysis developed for initially nondehydrated cells appears generally applicable to these other nonequilibrium procedures as well.

Complex-ordered patterns in shaken convection.

PubMed

Rogers, Jeffrey L; Pesch, Werner; Brausch, Oliver; Schatz, Michael F

2005-06-01

We report and analyze complex patterns observed in a combination of two standard pattern forming experiments. These exotic states are composed of two distinct spatial scales, each displaying a different temporal dependence. The system is a fluid layer experiencing forcing from both a vertical temperature difference and vertical time-periodic oscillations. Depending on the parameters these forcing mechanisms produce fluid motion with either a harmonic or a subharmonic temporal response. Over a parameter range where these mechanisms have comparable influence the spatial scales associated with both responses are found to coexist, resulting in complex, yet highly ordered patterns. Phase diagrams of this region are reported and criteria to define the patterns as quasiperiodic crystals or superlattices are presented. These complex patterns are found to satisfy four-mode (resonant tetrad) conditions. The qualitative difference between the present formation mechanism and the resonant triads ubiquitously used to explain complex-ordered patterns in other nonequilibrium systems is discussed. The only exception to quantitative agreement between our analysis based on Boussinesq equations and laboratory investigations is found to be the result of breaking spatial symmetry in a small parameter region near onset.

Nonequilibrium Phase Transition in a Model for Social Influence

NASA Astrophysics Data System (ADS)

Castellano, Claudio; Marsili, Matteo; Vespignani, Alessandro

2000-10-01

We present extensive numerical simulations of the Axelrod's model for social influence, aimed at understanding the formation of cultural domains. This is a nonequilibrium model with short range interactions and a remarkably rich dynamical behavior. We study the phase diagram of the model and uncover a nonequilibrium phase transition separating an ordered (culturally polarized) phase from a disordered (culturally fragmented) one. The nature of the phase transition can be continuous or discontinuous depending on the model parameters. At the transition, the size of cultural regions is power-law distributed.

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures

DOE PAGES

Pestana, Luis Ruiz; Minnetian, Natalie; Lammers, Laura Nielsen; ...

2018-01-02

When driven out of equilibrium, many diverse systems can form complex spatial and dynamical patterns, even in the absence of attractive interactions. Using kinetic Monte Carlo simulations, we investigate the phase behavior of a binary system of particles of dissimilar size confined between semiflexible planar surfaces, in which the nanoconfinement introduces a non-local coupling between particles, which we model as an activation energy barrier to diffusion that decreases with the local fraction of the larger particle. The system autonomously reaches a cyclical non-equilibrium state characterized by the formation and dissolution of metastable micelle-like clusters with the small particles in themore » core and the large ones in the surrounding corona. The power spectrum of the fluctuations in the aggregation number exhibits 1/f noise reminiscent of self-organized critical systems. Finally, we suggest that the dynamical metastability of the micellar structures arises from an inversion of the energy landscape, in which the relaxation dynamics of one of the species induces a metastable phase for the other species.« less

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures

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

Pestana, Luis Ruiz; Minnetian, Natalie; Lammers, Laura Nielsen

When driven out of equilibrium, many diverse systems can form complex spatial and dynamical patterns, even in the absence of attractive interactions. Using kinetic Monte Carlo simulations, we investigate the phase behavior of a binary system of particles of dissimilar size confined between semiflexible planar surfaces, in which the nanoconfinement introduces a non-local coupling between particles, which we model as an activation energy barrier to diffusion that decreases with the local fraction of the larger particle. The system autonomously reaches a cyclical non-equilibrium state characterized by the formation and dissolution of metastable micelle-like clusters with the small particles in themore » core and the large ones in the surrounding corona. The power spectrum of the fluctuations in the aggregation number exhibits 1/f noise reminiscent of self-organized critical systems. Finally, we suggest that the dynamical metastability of the micellar structures arises from an inversion of the energy landscape, in which the relaxation dynamics of one of the species induces a metastable phase for the other species.« less

Tracking Equilibrium and Nonequilibrium Shifts in Data with TREND.

PubMed

Xu, Jia; Van Doren, Steven R

2017-01-24

Principal component analysis (PCA) discovers patterns in multivariate data that include spectra, microscopy, and other biophysical measurements. Direct application of PCA to crowded spectra, images, and movies (without selecting peaks or features) was shown recently to identify their equilibrium or temporal changes. To enable the community to utilize these capabilities with a wide range of measurements, we have developed multiplatform software named TREND to Track Equilibrium and Nonequilibrium population shifts among two-dimensional Data frames. TREND can also carry this out by independent component analysis. We highlight a few examples of finding concurrent processes. TREND extracts dual phases of binding to two sites directly from the NMR spectra of the titrations. In a cardiac movie from magnetic resonance imaging, TREND resolves principal components (PCs) representing breathing and the cardiac cycle. TREND can also reconstruct the series of measurements from selected PCs, as illustrated for a biphasic, NMR-detected titration and the cardiac MRI movie. Fidelity of reconstruction of series of NMR spectra or images requires more PCs than needed to plot the largest population shifts. TREND reads spectra from many spectroscopies in the most common formats (JCAMP-DX and NMR) and multiple movie formats. The TREND package thus provides convenient tools to resolve the processes recorded by diverse biophysical methods. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Non-equilibrium oxidation states of zirconium during early stages of metal oxidation

DOE PAGES

Ma, Wen; Senanayake, Sanjaya D.; Herbert, F. William; ...

2015-03-11

The chemical state of Zr during the initial, self-limiting stage of oxidation on single crystal zirconium (0001), with oxide thickness on the order of 1 nm, was probed by synchrotron x-ray photoelectron spectroscopy. Quantitative analysis of the Zr 3d spectrum by the spectrum reconstruction method demonstrated the formation of Zr 1+, Zr 2+, and Zr 3+ as non-equilibrium oxidation states, in addition to Zr 4+ in the stoichiometric ZrO 2. This finding resolves the long-debated question of whether it is possible to form any valence states between Zr 0 and Zr 4+ at the metal-oxide interface. As a result, themore » presence of local strong electric fields and the minimization of interfacial energy are assessed and demonstrated as mechanisms that can drive the formation of these non-equilibrium valence states of Zr.« less

Spin noise spectroscopy beyond thermal equilibrium and linear response.

PubMed

Glasenapp, P; Sinitsyn, N A; Yang, Luyi; Rickel, D G; Roy, D; Greilich, A; Bayer, M; Crooker, S A

2014-10-10

Per the fluctuation-dissipation theorem, the information obtained from spin fluctuation studies in thermal equilibrium is necessarily constrained by the system's linear response functions. However, by including weak radio frequency magnetic fields, we demonstrate that intrinsic and random spin fluctuations even in strictly unpolarized ensembles can reveal underlying patterns of correlation and coupling beyond linear response, and can be used to study nonequilibrium and even multiphoton coherent spin phenomena. We demonstrate this capability in a classical vapor of (41)K alkali atoms, where spin fluctuations alone directly reveal Rabi splittings, the formation of Mollow triplets and Autler-Townes doublets, ac Zeeman shifts, and even nonlinear multiphoton coherences.

Self-organization: the fundament of cell biology

PubMed Central

Betz, Timo

2018-01-01

Self-organization refers to the emergence of an overall order in time and space of a given system that results from the collective interactions of its individual components. This concept has been widely recognized as a core principle in pattern formation for multi-component systems of the physical, chemical and biological world. It can be distinguished from self-assembly by the constant input of energy required to maintain order—and self-organization therefore typically occurs in non-equilibrium or dissipative systems. Cells, with their constant energy consumption and myriads of local interactions between distinct proteins, lipids, carbohydrates and nucleic acids, represent the perfect playground for self-organization. It therefore comes as no surprise that many properties and features of self-organized systems, such as spontaneous formation of patterns, nonlinear coupling of reactions, bi-stable switches, waves and oscillations, are found in all aspects of modern cell biology. Ultimately, self-organization lies at the heart of the robustness and adaptability found in cellular and organismal organization, and hence constitutes a fundamental basis for natural selection and evolution. This article is part of the theme issue ‘Self-organization in cell biology’. PMID:29632257

On the effect of nonequilibrium vacancies on the melting and pore formation in ultrafine-grained aluminum alloys subjected to pulsed laser irradiation

NASA Astrophysics Data System (ADS)

Kikin, P. Yu.; Perevezentsev, V. N.; Rusin, E. E.

2015-08-01

An analysis has been carried out of the experimental data concerning the interaction of pulsed laser radiation with the ultrafine-grained (UFG) Al-Mg alloys obtained by the methods of severe plastic deformation. It has been shown that the melting and pore formation in the UFG alloys under the effect of laser radiation start earlier than in their coarse-grained analogs. The observed behavior of the alloys can be explained from the united positions based on the concepts of the influence of the high concentration of nonequilibrium vacancies on the ability of the alloys to absorb the laser radiation and on the process of pore formation.

G-jitter Effects on Transport and Pattern Formation

NASA Technical Reports Server (NTRS)

Schatz, Michael F.

2003-01-01

The research performed under this grant has led to an number of new insights into two general categories of fluid flows in the presence of time-dependent acceleration, as outlined briefly below. These results have been widely communicated in the scientific community through seven presentations at international conferences (4 invited, 3 contributed), five published papers (4 journal articles and 1 conference proceeding), and images from the research featured on the cover of all 2003 editions of the research journal, Nonlinearity. The work performed under this proposal also contained a substantial educational component by contributed significantly to the scientific training of one postdoctoral associate, one Ph.D. student and five undergraduate researchers. One main area of focus in this research was convective flow with time-dependent acceleration. Convection is one class of behavior that can arise from g-jitter effects. Our research focused on studies of Rayleigh-Benard system, which is an important model for understanding thermal convection; studies of this problem in the presence of acceleration modulations provided insight into the nature of g-jitter induced flow and of the effects of modulation and noise on non-equilibrium pattern formation. Our experiments on vertically vibrated Rayleigh-Benard convection demonstrated the existence of two classes of pure flow patterns (synchronous & subharmonic) patterns) that had long been predicted by theory but never before observed experimentally. Detailed studies of ranges of parameters where both classes of patterns exist simultaneously led to the discovery of a new type of patterns (called superlattices) in systems driven out of thermodynamic equilibrium.

Mountaintop island age determines species richness of boreal mammals in the American Southwest

USGS Publications Warehouse

Frey, J.K.; Bogan, M.A.; Yates, Terry L.

2007-01-01

Models that describe the mechanisms responsible for insular patterns of species richness include the equilibrium theory of island biogeography and the nonequilibrium vicariance model. The relative importance of dispersal or vicariance in structuring insular distribution patterns can be inferred from these models. Predictions of the alternative models were tested for boreal mammals in the American Southwest. Age of mountaintop islands of boreal habitat was determined by constructing a geographic cladogram based on characteristics of intervening valley barriers. Other independent variables included area and isolation of mountaintop islands. Island age was the most important predictor of species richness. In contrast with previous studies of species richness patterns in this system, these results supported the nonequilibrium vicariance model, which indicates that vicariance has been the primary determinant of species distribution patterns in this system.

Nonequilibrium iron oxide formation in some low-mass post-asymptotic giant branch stars

NASA Technical Reports Server (NTRS)

Rietmeijer, Frans J. M.

1992-01-01

Using experimental evidence that under highly oxidizing conditions gamma-Fe2O3 (maghemite) and Fe3O4 display refractory behavior, it is proposed that very low C/O ratios, that could be unique to evolving AGB stars, induce nonequilibrium formation of ferromagnetic iron oxide grains along with chondritic dust. The oxides are preferentially fractionated from chondritic dust in the stellar magnetic field which could account for the observed extreme iron underabundance in their photosphere. A search for the 1-2.5-micron IR absorption feature, or for diagnostic magnetite and maghemite IR absorption features, could show the validity of the model proposed.

Chemical-Reaction-Controlled Phase Separated Drops: Formation, Size Selection, and Coarsening

NASA Astrophysics Data System (ADS)

Wurtz, Jean David; Lee, Chiu Fan

2018-02-01

Phase separation under nonequilibrium conditions is exploited by biological cells to organize their cytoplasm but remains poorly understood as a physical phenomenon. Here, we study a ternary fluid model in which phase-separating molecules can be converted into soluble molecules, and vice versa, via chemical reactions. We elucidate using analytical and simulation methods how drop size, formation, and coarsening can be controlled by the chemical reaction rates, and categorize the qualitative behavior of the system into distinct regimes. Ostwald ripening arrest occurs above critical reaction rates, demonstrating that this transition belongs entirely to the nonequilibrium regime. Our model is a minimal representation of the cell cytoplasm.

Non-Equilibrium Chemistry of O-Rich AGB Stars as Revealed by ALMA

NASA Astrophysics Data System (ADS)

Wong, Ka Tat

2018-04-01

Chemical models suggest that pulsation driven shocks propagating from the stellar surfaces of oxygen-rich evolved stars to the dust formation zone trigger non-equilibrium chemistry in the shocked gas near the star, including the formation of carbon-bearing molecules in the stellar winds dominated by oxygen-rich chemistry. Recent long-baseline ALMA observations are able to give us a detailed view of the molecular line emission and absorption at an angular resolution of a few stellar radii. I am going to present the latest results from the ALMA observations of IK Tau and o Cet in late 2017, with a particular focus on HCN.

Dewetting-mediated pattern formation in nanoparticle assemblies

NASA Astrophysics Data System (ADS)

Stannard, Andrew

2011-03-01

The deposition of nanoparticles from solution onto solid substrates is a diverse subfield of current nanoscience research. Complex physical and chemical processes underpin the self-assembly and self-organization of colloidal nanoparticles at two-phase (solid-liquid, liquid-air) interfaces and three-phase (solid-liquid-air) contact lines. This review discusses key recent advances made in the understanding of nonequilibrium dewetting processes of nanoparticle-containing solutions, detailing how such an apparently simple experimental system can give rise to such a strikingly varied palette of two-dimensional self-organized nanoparticle array morphologies. Patterns discussed include worm-like domains, cellular networks, microscale rings, and fractal-like fingering structures. There remain many unresolved issues regarding the role of the solvent dewetting dynamics in assembly processes of this type, with a significant focus on how dewetting can be coerced to produce nanoparticle arrays with desirable characteristics such as long-range order. In addition to these topics, methods developed to control nanofluid dewetting through routes such as confining the geometries of drying solutions, depositing onto pre-patterned heterogeneous substrates, and post-dewetting pattern evolution via local or global manipulation are covered.

Dewetting-mediated pattern formation in nanoparticle assemblies.

PubMed

Stannard, Andrew

2011-03-02

The deposition of nanoparticles from solution onto solid substrates is a diverse subfield of current nanoscience research. Complex physical and chemical processes underpin the self-assembly and self-organization of colloidal nanoparticles at two-phase (solid-liquid, liquid-air) interfaces and three-phase (solid-liquid-air) contact lines. This review discusses key recent advances made in the understanding of nonequilibrium dewetting processes of nanoparticle-containing solutions, detailing how such an apparently simple experimental system can give rise to such a strikingly varied palette of two-dimensional self-organized nanoparticle array morphologies. Patterns discussed include worm-like domains, cellular networks, microscale rings, and fractal-like fingering structures. There remain many unresolved issues regarding the role of the solvent dewetting dynamics in assembly processes of this type, with a significant focus on how dewetting can be coerced to produce nanoparticle arrays with desirable characteristics such as long-range order. In addition to these topics, methods developed to control nanofluid dewetting through routes such as confining the geometries of drying solutions, depositing onto pre-patterned heterogeneous substrates, and post-dewetting pattern evolution via local or global manipulation are covered.

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.

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.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

The Behavior of Matter under Nonequilibrium Conditions: Fundamental Aspects and Applications: Progress Report for Period August 15, 1989 - April 14, 1990

DOE R&D Accomplishments Database

Prigogine, I.

1989-10-01

As in the previous period, our work has been concerned with the study of the properties of nonequilibrium systems and especially with the mechanism of self-organization. As is well-known, the study of self-organization began with the investigation of hydrodynamical or chemical instabilities studied from the point of view of macroscopic physics. The main outcome is that nonequilibrium generates spatial correlations of macroscopic physics. The main outcome is that nonequilibrium generated spatial correlations of macroscopic range whose characteristics length is an intrinsic property and whose amplitude is determined by nonequilibrium constraints. A survey of the macroscopic approach to nonequilibrium states is given in the paper. "Nonequilibrium States and Long Range Correlations in Chemical Dynamics", by G. Nicolis at al. However, over the last few years important progress has been made in the simulation of nonequilibrium situations using mainly molecular dynamics. It appears now that processes corresponding to self-organization as well as the appearance of long-range correlations can be obtained in this way starting from a program involving Newtonian dynamics (generally the laws of interaction correspond to hard spheres or hard disks). Examples of such types of studies leading to Benard instabilities, to chemical clocks, or to spatial structure formation are given in this report. As a result, we may now view self-organization as a direct expression of tan appropriate microscopic dynamics. This is the reason why we have devoted much work to the study of large Poincare systems (LPS) involving continuous sets of resonances. These systems have been shown to lead, according to the constraints, either to equilibrium situations or to nonequilibrium states involving long range correlations. We discuss LPS in the frame of classical mechanics.

Consequences of Molecular-Scale Non-Equilibrium Activity on the Dynamics and Mechanics of Self-Assembled Actin-Based Structures and Materials

NASA Astrophysics Data System (ADS)

Marshall Mccall, Patrick

Living cells are hierarchically self-organized forms of active soft matter: molecules on the nanometer scale form functional structures and organelles on the micron scale, which then compose cells on the scale of 10s of microns. While the biological functions of intracellular organelles are defined by the composition and properties of the structures themselves, how those bulk properties emerge from the properties and interactions of individual molecules remains poorly understood. Actin, a globular protein which self-assembles into dynamic semi-flexible polymers, is the basic structural material of cells and the major component of many functional organelles. In this thesis, I have used purified actin as a model system to explore the interplay between molecular-scale dynamics and organelle-scale functionality, with particular focus on the role of molecular-scale non-equilibrium activity. One of the most canonical forms of molecular-scale non-equilibrium activity is that of mechanoenzymes, also called motor proteins. These proteins utilized the free energy liberated by hydrolysis of ATP to perform mechanical work, thereby introducing non-equilibrium "active" stresses on the molecular scale. Combining experiments with mathematical modeling, we demonstrate in this thesis that non-equilibrium motor activity is sufficient to drive self-organization and pattern formation of the multimeric actin-binding motor protein Myosin II on 1D reconstituted actomyosin bundles. Like myosin, actin is itself an ATPase. However, nono-equilibrium ATP hydrolysis on actin is known to regulate the stability and assembly kinetics of actin filaments rather than generate active stresses per se. At the level of single actin filaments, the inhomogeneous nucleotide composition generated along the filament length by hydrolysis directs binding of regulatory proteins like cofilin, which mediate filament disassembly and thereby accelerate actin filament turnover. The concequences of this non-equilibrium turnover on the steady-state properties of collections of filaments remained unclear. Here, I reconstituted tunable, non-equilibrium actin turnover dynamics in entangled solutions of actin filaments as a model of the actin cortex of living cells. We found that this non-equilibrium turnover decouples solution mechanics from microstructure, enabling structurally indistinguishable materials to behave effectively as either viscous fluids or elastic gels. Additionally, we employed computer simulations to identify the dynamical regime in which actin turnover controls the effective viscosity of 2D cross-linked actin networks in the presence of motors. Additionally, I examine in this thesis the localization and self-assembly of actin filaments in condensed liquid phases called polyelectrolyte coacervates as a model membrane-less organelle. We find that concentration of actin through spontaneous partitioning preferentially to the coacervate phase accelerates the assembly of filaments. These filaments then localize to the coacervate-bulk interface, generating particles with visco-elastic shells surrounding liquid cores. In this case, the properties of the condensed phase enable regulation of actin assembly dynamics.

Self-organization: the fundament of cell biology.

PubMed

Wedlich-Söldner, Roland; Betz, Timo

2018-05-26

Self-organization refers to the emergence of an overall order in time and space of a given system that results from the collective interactions of its individual components. This concept has been widely recognized as a core principle in pattern formation for multi-component systems of the physical, chemical and biological world. It can be distinguished from self-assembly by the constant input of energy required to maintain order-and self-organization therefore typically occurs in non-equilibrium or dissipative systems. Cells, with their constant energy consumption and myriads of local interactions between distinct proteins, lipids, carbohydrates and nucleic acids, represent the perfect playground for self-organization. It therefore comes as no surprise that many properties and features of self-organized systems, such as spontaneous formation of patterns, nonlinear coupling of reactions, bi-stable switches, waves and oscillations, are found in all aspects of modern cell biology. Ultimately, self-organization lies at the heart of the robustness and adaptability found in cellular and organismal organization, and hence constitutes a fundamental basis for natural selection and evolution.This article is part of the theme issue 'Self-organization in cell biology'. © 2018 The Author(s).

Pattern Formation in Active Nematics

NASA Astrophysics Data System (ADS)

Mishra, Prashant

This thesis presents analytical and numerical studies of the nonequilibrium dynamics of active nematic liquid crystals. Active nematics are a new class of liquid crystals consisting of elongated rod-like units that convert energy into motion and spontaneously organize in large-scale structures with orientational order and self-sustained flows. Examples include suspensions of cytoskeletal filaments and associated motor proteins, monolayers of epithelial cells plated on a substrate, and bacteria swimming in a nematic liquid crystal. In these systems activity drives the continuous generation and annihilation of topological defects and streaming flows, resulting in spatio-temporal chaotic dynamics akin to fluid turbulence, but that occurs in a regime of flow of vanishing Reynolds number, where inertia is negligible. Quantifying the origin of this nonequilibrium dynamics has implications for understanding phenomena ranging from bacterial swarming to cytoplasmic flows in living cells. After a brief review (Chapter 2) of the properties of equilibrium or passive nematic liquid crystals, in Chapter 3 we discuss how the hydrodynamic equations of nematic liquid crystals can be modified to account for the effect of activity. We then use these equations of active nemato-hydrodynamics to characterize analytically the nonequilibrium steady states of the system and their stability. We supplement the analytical work with numerical solution of the full nonlinear equations for the active suspension and construct a phase diagram that identifies the various emergent patterns as a function of activity and nematic stiffness. In Chapter 4 we compare results obtained with two distinct hydrodynamic models that have been employed in previous studies. In both models we find that the chaotic spatio-temporal dynamics in the regime of fully developed active turbulence is controlled by a single active scale determined by the balance of active and elastic stresses. This work provides a unified understanding of apparent discrepancies in the previous literature and demonstrate that the essential physics is robust to the choice of model. Finally, in Chapter 5 we examine the dynamics of a compressible active nematic on a substrate. When frictional damping dominates over viscous dissipation, we eliminate flow in favor of active stresses to obtain a minimal model with renormalized elastic constants driven negative by activity. We show that spatially inhomogeneous patterns are selected via a mechanism analogous to that responsible for modulated phases at an equilibrium Lifshitz point.

Theory of amorphous ices.

PubMed

Limmer, David T; Chandler, David

2014-07-01

We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer simulations. Along with nonequilibrium transitions between the ergodic liquid and two distinct amorphous solids, we establish coexistence between these two amorphous solids. The phase diagram we predict includes a nonequilibrium triple point where two amorphous phases and the liquid coexist. Whereas the amorphous solids are long-lived and slowly aging glasses, their melting can lead quickly to the formation of crystalline ice. Further, melting of the higher density amorphous solid at low pressures takes place in steps, transitioning to the lower-density glass before accessing a nonequilibrium liquid from which ice coarsens.

Transition from Propagating Polariton Solitons to a Standing Wave Condensate Induced by Interactions

NASA Astrophysics Data System (ADS)

Sich, M.; Chana, J. K.; Egorov, O. A.; Sigurdsson, H.; Shelykh, I. A.; Skryabin, D. V.; Walker, P. M.; Clarke, E.; Royall, B.; Skolnick, M. S.; Krizhanovskii, D. N.

2018-04-01

We explore phase transitions of polariton wave packets, first, to a soliton and then to a standing wave polariton condensate in a multimode microwire system, mediated by nonlinear polariton interactions. At low excitation density, we observe ballistic propagation of the multimode polariton wave packets arising from the interference between different transverse modes. With increasing excitation density, the wave packets transform into single-mode bright solitons due to effects of both intermodal and intramodal polariton-polariton scattering. Further increase of the excitation density increases thermalization speed, leading to relaxation of the polariton density from a solitonic spectrum distribution in momentum space down to low momenta, with the resultant formation of a nonequilibrium condensate manifested by a standing wave pattern across the whole sample.

Transition from Propagating Polariton Solitons to a Standing Wave Condensate Induced by Interactions.

PubMed

Sich, M; Chana, J K; Egorov, O A; Sigurdsson, H; Shelykh, I A; Skryabin, D V; Walker, P M; Clarke, E; Royall, B; Skolnick, M S; Krizhanovskii, D N

2018-04-20

We explore phase transitions of polariton wave packets, first, to a soliton and then to a standing wave polariton condensate in a multimode microwire system, mediated by nonlinear polariton interactions. At low excitation density, we observe ballistic propagation of the multimode polariton wave packets arising from the interference between different transverse modes. With increasing excitation density, the wave packets transform into single-mode bright solitons due to effects of both intermodal and intramodal polariton-polariton scattering. Further increase of the excitation density increases thermalization speed, leading to relaxation of the polariton density from a solitonic spectrum distribution in momentum space down to low momenta, with the resultant formation of a nonequilibrium condensate manifested by a standing wave pattern across the whole sample.

Biocatalytic Self-Assembly on Magnetic Nanoparticles.

PubMed

Conte, Maria P; Sahoo, Jugal Kishore; Abul-Haija, Yousef M; Lau, K H Aaron; Ulijn, Rein V

2018-01-24

Combining (bio)catalysis and molecular self-assembly provides an effective approach for the production and processing of self-assembled materials by exploiting catalysis to direct the assembly kinetics and hence controlling the formation of ordered nanostructures. Applications of (bio)catalytic self-assembly in biologically interfacing systems and in nanofabrication have recently been reported. Inspired by self-assembly in biological cells, efforts to confine catalysts on flat or patterned surfaces to exert spatial control over molecular gelator generation and nanostructure self-assembly have also emerged. Building on our previous work in the area, we demonstrate in this report the use of enzymes immobilized onto magnetic nanoparticles (NPs) to spatially localize the initiation of peptide self-assembly into nanofibers around NPs. The concept is generalized for both an equilibrium biocatalytic system that forms stable hydrogels and a nonequilibrium system that normally has a preset lifetime. Characterization of the hydrogels shows that self-assembly occurs at the site of enzyme immobilization on the NPs to give rise to gels with a "hub-and-spoke" morphology, where the nanofibers are linked through the enzyme-NP conjugates. This NP-controlled arrangement of self-assembled nanofibers enables both remarkable enhancements in the shear strength of hydrogel systems and a dramatic extension of the hydrogel stability in the nonequilibrium system. We are also able to show that the use of magnetic NPs enables the external control of both the formation of the hydrogel and its overall structure by application of an external magnetic field. We anticipate that the enhanced properties and stimuli-responsiveness of our NP-enzyme system will have applications ranging from nanomaterial fabrication to biomaterials and biosensing.

Stochastic pumping of non-equilibrium steady-states: how molecules adapt to a fluctuating environment.

PubMed

Astumian, R D

2018-01-11

In the absence of input energy, a chemical reaction in a closed system ineluctably relaxes toward an equilibrium state governed by a Boltzmann distribution. The addition of a catalyst to the system provides a way for more rapid equilibration toward this distribution, but the catalyst can never, in and of itself, drive the system away from equilibrium. In the presence of external fluctuations, however, a macromolecular catalyst (e.g., an enzyme) can absorb energy and drive the formation of a steady state between reactant and product that is not determined solely by their relative energies. Due to the ubiquity of non-equilibrium steady states in living systems, the development of a theory for the effects of external fluctuations on chemical systems has been a longstanding focus of non-equilibrium thermodynamics. The theory of stochastic pumping has provided insight into how a non-equilibrium steady-state can be formed and maintained in the presence of dissipation and kinetic asymmetry. This effort has been greatly enhanced by a confluence of experimental and theoretical work on synthetic molecular machines designed explicitly to harness external energy to drive non-equilibrium transport and self-assembly.

Equilibrium and non-equilibrium controls on the abundances of clumped isotopologues of methane during thermogenic formation in laboratory experiments: Implications for the chemistry of pyrolysis and the origins of natural gases

NASA Astrophysics Data System (ADS)

Shuai, Yanhua; Douglas, Peter M. J.; Zhang, Shuichang; Stolper, Daniel A.; Ellis, Geoffrey S.; Lawson, Michael; Lewan, Michael D.; Formolo, Michael; Mi, Jingkui; He, Kun; Hu, Guoyi; Eiler, John M.

2018-02-01

Multiply isotopically substituted molecules ('clumped' isotopologues) can be used as geothermometers because their proportions at isotopic equilibrium relative to a random distribution of isotopes amongst all isotopologues are functions of temperature. This has allowed measurements of clumped-isotope abundances to be used to constrain formation temperatures of several natural materials. However, kinetic processes during generation, modification, or transport of natural materials can also affect their clumped-isotope compositions. Herein, we show that methane generated experimentally by closed-system hydrous pyrolysis of shale or nonhydrous pyrolysis of coal yields clumped-isotope compositions consistent with an equilibrium distribution of isotopologues under some experimental conditions (temperature-time conditions corresponding to 'low,' 'mature,' and 'over-mature' stages of catagenesis), but can have non-equilibrium (i.e., kinetically controlled) distributions under other experimental conditions ('high' to 'over-mature' stages), particularly for pyrolysis of coal. Non-equilibrium compositions, when present, lead the measured proportions of clumped species to be lower than expected for equilibrium at the experimental temperature, and in some cases to be lower than a random distribution of isotopes (i.e., negative Δ18 values). We propose that the consistency with equilibrium for methane formed by relatively low temperature pyrolysis reflects local reversibility of isotope exchange reactions involving a reactant or transition state species during demethylation of one or more components of kerogen. Non-equilibrium clumped-isotope compositions occur under conditions where 'secondary' cracking of retained oil in shale or wet gas hydrocarbons (C2-5, especially ethane) in coal is prominent. We suggest these non-equilibrium isotopic compositions are the result of the expression of kinetic isotope effects during the irreversible generation of methane from an alkyl precursor. Other interpretations are also explored. These findings provide new insights into the chemistry of thermogenic methane generation, and may provide an explanation of the elevated apparent temperatures recorded by the methane clumped-isotope thermometer in some natural gases. However, it remains unknown if the laboratory experiments capture the processes that occur at the longer time and lower temperatures of natural gas formation.

Nonequilibrium phase transitions in cuprates observed by ultrafast electron crystallography.

PubMed

Gedik, Nuh; Yang, Ding-Shyue; Logvenov, Gennady; Bozovic, Ivan; Zewail, Ahmed H

2007-04-20

Nonequilibrium phase transitions, which are defined by the formation of macroscopic transient domains, are optically dark and cannot be observed through conventional temperature- or pressure-change studies. We have directly determined the structural dynamics of such a nonequilibrium phase transition in a cuprate superconductor. Ultrafast electron crystallography with the use of a tilted optical geometry technique afforded the necessary atomic-scale spatial and temporal resolutions. The observed transient behavior displays a notable "structural isosbestic" point and a threshold effect for the dependence of c-axis expansion (Deltac) on fluence (F), with Deltac/F = 0.02 angstrom/(millijoule per square centimeter). This threshold for photon doping occurs at approximately 0.12 photons per copper site, which is unexpectedly close to the density (per site) of chemically doped carriers needed to induce superconductivity.

Theory of amorphous ices

PubMed Central

Limmer, David T.; Chandler, David

2014-01-01

We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer simulations. Along with nonequilibrium transitions between the ergodic liquid and two distinct amorphous solids, we establish coexistence between these two amorphous solids. The phase diagram we predict includes a nonequilibrium triple point where two amorphous phases and the liquid coexist. Whereas the amorphous solids are long-lived and slowly aging glasses, their melting can lead quickly to the formation of crystalline ice. Further, melting of the higher density amorphous solid at low pressures takes place in steps, transitioning to the lower-density glass before accessing a nonequilibrium liquid from which ice coarsens. PMID:24858957

The effect of non-equilibrium metal cooling on the interstellar medium

NASA Astrophysics Data System (ADS)

Capelo, Pedro R.; Bovino, Stefano; Lupi, Alessandro; Schleicher, Dominik R. G.; Grassi, Tommaso

2018-04-01

By using a novel interface between the modern smoothed particle hydrodynamics code GASOLINE2 and the chemistry package KROME, we follow the hydrodynamical and chemical evolution of an isolated galaxy. In order to assess the relevance of different physical parameters and prescriptions, we constructed a suite of 10 simulations, in which we vary the chemical network (primordial and metal species), how metal cooling is modelled (non-equilibrium versus equilibrium; optically thin versus thick approximation), the initial gas metallicity (from 10 to 100 per cent solar), and how molecular hydrogen forms on dust. This is the first work in which metal injection from supernovae, turbulent metal diffusion, and a metal network with non-equilibrium metal cooling are self-consistently included in a galaxy simulation. We find that properly modelling the chemical evolution of several metal species and the corresponding non-equilibrium metal cooling has important effects on the thermodynamics of the gas, the chemical abundances, and the appearance of the galaxy: the gas is typically warmer, has a larger molecular-gas mass fraction, and has a smoother disc. We also conclude that, at relatively high metallicity, the choice of molecular-hydrogen formation rates on dust is not crucial. Moreover, we confirm that a higher initial metallicity produces a colder gas and a larger fraction of molecular gas, with the low-metallicity simulation best matching the observed molecular Kennicutt-Schmidt relation. Finally, our simulations agree quite well with observations that link star formation rate to metal emission lines.

Complex collective dynamics of active torque-driven colloids at interfaces

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

Snezhko, Alexey

Modern self-assembly techniques aiming to produce complex structural order or functional diversity often rely on non-equilibrium conditions in the system. Light, electric, or magnetic fields are predominantly used to modify interaction profiles of colloidal particles during self-assembly or induce complex out-of-equilibrium dynamic ordering. The energy injection rate, properties of the environment are important control parameters that influence the outcome of active (dynamic) self-assembly. The current review is focused on a case of collective dynamics and self-assembly of particles with externally driven torques coupled to a liquid or solid interface. The complexity of interactions in such systems is further enriched bymore » strong hydrodynamic coupling between particles. Unconventionally ordered dynamic self-assembled patterns, spontaneous symmetry breaking phenomena, self-propulsion, and collective transport have been reported in torque-driven colloids. Some of the features of the complex collective behavior and dynamic pattern formation in those active systems have been successfully captured in simulations.« less

Collective phenomena in volume and surface barrier discharges

NASA Astrophysics Data System (ADS)

Kogelschatz, U.

2010-11-01

Barrier discharges are increasingly used as a cost-effective configuration to produce non-equilibrium plasmas at atmospheric pressure. This way, copious amounts of electrons, ions, free radicals and excited species can be generated without significant heating of the background gas. In most applications the barrier is made of dielectric material. Major applications utilizing mainly dielectric barriers include ozone generation, surface cleaning and modification, polymer and textile treatment, sterilization, pollution control, CO2 lasers, excimer lamps, plasma display panels (flat TV screens). More recent research efforts are devoted to biomedical applications and to plasma actuators for flow control. Sinusoidal feeding voltages at various frequencies as well as pulsed excitation schemes are used. Volume as well as surface barrier discharges can exist in the form of filamentary, regularly patterned or diffuse, laterally homogeneous discharges. The physical effects leading to collective phenomena in volume and surface barrier discharges are discussed in detail. Special attention is paid to self-organization of current filaments and pattern formation. Major similarities of the two types of barrier discharges are elaborated.

Influence of turbulent fluctuations on non-equilibrium chemical reactions in the flow

NASA Astrophysics Data System (ADS)

Molchanov, A. M.; Yanyshev, D. S.; Bykov, L. V.

2017-11-01

In chemically nonequilibrium flows the problem of calculation of sources (formation rates) in equations for chemical species is of utter importance. Formation rate of each component is a non-linear function of mixture density, temperature and concentration of species. Thus the suggestion that the mean rate may be determined via mean values of the flow parameters could lead to significant errors. One of the most accurate approaches here is utilization of probability density function (PDF). In this paper the method for constructing such PDFs is developed. The developed model was verified by comparison with the experimental data. On the example of supersonic combustion it was shown that while the overall effect on the averaged flow field is often negligible, the point of ignition can be considerably shifted up the flow.

Influences of environment and disturbance on forest patterns in coastal Oregon watersheds.

Treesearch

Michael C. Wimberly; Thomas A. Spies

2001-01-01

Modern ecology often emphasizes the distinction between traditional theories of stable, environmentally structured communities and a new paradigm of disturbance driven, nonequilibrium dynamics. However, multiple hypotheses for observed vegetation patterns have seldom been explicitly tested. We used multivariate statistics and variation partitioning methods to assess...

Laser-induced generation of surface periodic structures in media with nonlinear diffusion

NASA Astrophysics Data System (ADS)

Zhuravlev, V. M.; Zolotovskii, I. O.; Korobko, D. A.; Morozov, V. M.; Svetukhin, V. V.; Yavtushenko, I. O.; Yavtushenko, M. S.

2017-12-01

A model of fast formation of high-contrast periodic structure appearing on a semiconductor surface under action of laser radiation is proposed. The process of growing a surface structure due to the interaction surface plasmon- polaritons excited on nonequilibrium electrons with incident laser radiation are considered in the framework of a medium with nonlinear diffusion of nonequilibrium carriers (defects). A resonance effect of superfast pico- and subpicosecond amplification of the plasmon-polariton structure generated on the surface, the realization of which can result in a high-contrast defect lattice.

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.

Negative stiffness and modulated states in active nematics.

PubMed

Srivastava, Pragya; Mishra, Prashant; Marchetti, M Cristina

2016-10-04

We examine the dynamics of an active nematic liquid crystal on a frictional substrate. When frictional damping dominates over viscous dissipation, we eliminate flow in favor of active stresses to obtain a minimal dynamical model for the nematic order parameter, with elastic constants renormalized by activity. The renormalized elastic constants can become negative at large activity, leading to the selection of spatially inhomogeneous patterns via a mechanism analogous to that responsible for modulated phases arising at an equilibrium Lifshitz point. Tuning activity and the degree of nematic order in the passive system, we obtain a linear stability phase diagram that exhibits a nonequilibrium tricritical point where ordered, modulated and disordered phases meet. Numerical solution of the nonlinear equations yields a succession of spatial structures of increasing complexity with increasing activity, including kink walls and active turbulence, as observed in experiments on microtubule bundles confined at an oil-water interface. Our work provides a minimal model for an overdamped active nematic that reproduces all the nonequilibrium structures seen in simulations of the full active nematic hydrodynamics and provides a framework for understanding some of the mechanisms for selection of the nonequilibrium patterns in the language of equilibrium critical phenomena.

Dynamics of unstable sound waves in a non-equilibrium medium at the nonlinear stage

NASA Astrophysics Data System (ADS)

Khrapov, Sergey; Khoperskov, Alexander

2018-03-01

A new dispersion equation is obtained for a non-equilibrium medium with an exponential relaxation model of a vibrationally excited gas. We have researched the dependencies of the pump source and the heat removal on the medium thermodynamic parameters. The boundaries of sound waves stability regions in a non-equilibrium gas have been determined. The nonlinear stage of sound waves instability development in a vibrationally excited gas has been investigated within CSPH-TVD and MUSCL numerical schemes using parallel technologies OpenMP-CUDA. We have obtained a good agreement of numerical simulation results with the linear perturbations dynamics at the initial stage of the sound waves growth caused by instability. At the nonlinear stage, the sound waves amplitude reaches the maximum value that leads to the formation of shock waves system.

In situ ohmic contact formation for n-type Ge via non-equilibrium processing

NASA Astrophysics Data System (ADS)

Prucnal, S.; Frigerio, J.; Napolitani, E.; Ballabio, A.; Berencén, Y.; Rebohle, L.; Wang, M.; Böttger, R.; Voelskow, M.; Isella, G.; Hübner, R.; Helm, M.; Zhou, S.; Skorupa, W.

2017-11-01

Highly scaled nanoelectronics requires effective channel doping above 5 × 1019 cm-3 together with ohmic contacts with extremely low specific contact resistivity. Nowadays, Ge becomes very attractive for modern optoelectronics due to the high carrier mobility and the quasi-direct bandgap, but n-type Ge doped above 5 × 1019 cm-3 is metastable and thus difficult to be achieved. In this letter, we report on the formation of low-resistivity ohmic contacts in highly n-type doped Ge via non-equilibrium thermal processing consisting of millisecond-range flash lamp annealing. This is a single-step process that allows for the formation of a 90 nm thick NiGe layer with a very sharp interface between NiGe and Ge. The measured carrier concentration in Ge is above 9 × 1019 cm-3 with a specific contact resistivity of 1.2 × 10-6 Ω cm2. Simultaneously, both the diffusion and the electrical deactivation of P are fully suppressed.

Non-equilibrium modeling of UV laser induced plasma on a copper target in the presence of Cu{sup 2+}

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

Ait Oumeziane, Amina, E-mail: a.aitoumeziane@gmail.com; Liani, Bachir; Parisse, Jean-Denis

2016-03-15

This work is a contribution to the understanding of UV laser ablation of a copper sample in the presence of Cu{sup 2+} species as well as electronic non-equilibrium in the laser induced plasma. This particular study extends a previous paper and develops a 1D hydrodynamic model to describe the behavior of the laser induced plume, including the thermal non-equilibrium between electrons and heavy particles. Incorporating the formation of doubly charged ions (Cu{sup 2+}) in such an approach has not been considered previously. We evaluate the effect of the presence of doubly ionized species on the characteristics of the plume, i.e.,more » temperature, pressure, and expansion velocity, and on the material itself by evaluating the ablation depth and plasma shielding effects. This study evaluates the effects of the doubly charged species using a non-equilibrium hydrodynamic approach which comprises a contribution to the understanding of the governing processes of the interaction of ultraviolet nanosecond laser pulses with metals and the parameter optimization depending on the intended application.« less

Disturbance patterns in a socio-ecological system at multiple scales

Treesearch

G. Zurlini; Kurt H. Riitters; N. Zaccarelli; I. Petrosillo; K.B. Jones; L. Rossi

2006-01-01

Ecological systems with hierarchical organization and non-equilibrium dynamics require multiple-scale analyses to comprehend how a system is structured and to formulate hypotheses about regulatory mechanisms. Characteristic scales in real landscapes are determined by, or at least reflect, the spatial patterns and scales of constraining human interactions with the...

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.

Equilibrium and non-equilibrium controls on the abundances of clumped isotopologues of methane during thermogenic formation in laboratory experiments: Implications for the chemistry of pyrolysis and the origins of natural gases

USGS Publications Warehouse

Shuai, Yanhua; Douglas, Peter M.J.; Zhang, Shuichang; Stolper, Daniel A.; Ellis, Geoffrey S.; Lawson, Michael; Lewan, Michael; Formolo, Michael; Mi, Jingkui; He, Kun; Hu, Guoyi; Eiler, John M.

2018-01-01

Multiply isotopically substituted molecules (‘clumped’ isotopologues) can be used as geothermometers because their proportions at isotopic equilibrium relative to a random distribution of isotopes amongst all isotopologues are functions of temperature. This has allowed measurements of clumped-isotope abundances to be used to constrain formation temperatures of several natural materials. However, kinetic processes during generation, modification, or transport of natural materials can also affect their clumped-isotope compositions. Herein, we show that methane generated experimentally by closed-system hydrous pyrolysis of shale or nonhydrous pyrolysis of coal yields clumped-isotope compositions consistent with an equilibrium distribution of isotopologues under some experimental conditions (temperature–time conditions corresponding to ‘low,’ ‘mature,’ and ‘over-mature’ stages of catagenesis), but can have non-equilibrium (i.e., kinetically controlled) distributions under other experimental conditions (‘high’ to ‘over-mature’ stages), particularly for pyrolysis of coal. Non-equilibrium compositions, when present, lead the measured proportions of clumped species to be lower than expected for equilibrium at the experimental temperature, and in some cases to be lower than a random distribution of isotopes (i.e., negative Δ18 values). We propose that the consistency with equilibrium for methane formed by relatively low temperature pyrolysis reflects local reversibility of isotope exchange reactions involving a reactant or transition state species during demethylation of one or more components of kerogen. Non-equilibrium clumped-isotope compositions occur under conditions where ‘secondary’ cracking of retained oil in shale or wet gas hydrocarbons (C2-5, especially ethane) in coal is prominent. We suggest these non-equilibrium isotopic compositions are the result of the expression of kinetic isotope effects during the irreversible generation of methane from an alkyl precursor. Other interpretations are also explored. These findings provide new insights into the chemistry of thermogenic methane generation, and may provide an explanation of the elevated apparent temperatures recorded by the methane clumped-isotope thermometer in some natural gases. However, it remains unknown if the laboratory experiments capture the processes that occur at the longer time and lower temperatures of natural gas formation.

Tensegrity and motor-driven effective interactions in a model cytoskeleton

NASA Astrophysics Data System (ADS)

Wang, Shenshen; Wolynes, Peter G.

2012-04-01

Actomyosin networks are major structural components of the cell. They provide mechanical integrity and allow dynamic remodeling of eukaryotic cells, self-organizing into the diverse patterns essential for development. We provide a theoretical framework to investigate the intricate interplay between local force generation, network connectivity, and collective action of molecular motors. This framework is capable of accommodating both regular and heterogeneous pattern formation, arrested coarsening and macroscopic contraction in a unified manner. We model the actomyosin system as a motorized cat's cradle consisting of a crosslinked network of nonlinear elastic filaments subjected to spatially anti-correlated motor kicks acting on motorized (fibril) crosslinks. The phase diagram suggests there can be arrested phase separation which provides a natural explanation for the aggregation and coalescence of actomyosin condensates. Simulation studies confirm the theoretical picture that a nonequilibrium many-body system driven by correlated motor kicks can behave as if it were at an effective equilibrium, but with modified interactions that account for the correlation of the motor driven motions of the actively bonded nodes. Regular aster patterns are observed both in Brownian dynamics simulations at effective equilibrium and in the complete stochastic simulations. The results show that large-scale contraction requires correlated kicking.

Laboratory Instrumentation Design Research for Scalable Next Generation Epitaxy: Non-Equilibrium Wide Application Epitaxial Patterning by Intelligent Control (NEW-EPIC). Volume 1. 3D Composition/Doping Control via Micromiror Patterned Deep UV Photodesorption: Revolutionary in situ Characterization/Control

DTIC Science & Technology

2009-02-19

magnesium dopant concentration. A digital micromirror device is introduced to pattern incident UV radiation during InGaN growth, demonstrating that the...magnesium dopant concentration. A digital micromirror device is introduced to pattern incident UV radiation during InGaN growth, demonstrating that the...successful compositional patterning of InGaN using in situ digital micromirror device (DMD) patterning of ultraviolet (UV

Green's Functions from Real-Time Bold-Line Monte Carlo Calculations: Spectral Properties of the Nonequilibrium Anderson Impurity Model

NASA Astrophysics Data System (ADS)

Cohen, Guy; Gull, Emanuel; Reichman, David R.; Millis, Andrew J.

2014-04-01

The nonequilibrium spectral properties of the Anderson impurity model with a chemical potential bias are investigated within a numerically exact real-time quantum Monte Carlo formalism. The two-time correlation function is computed in a form suitable for nonequilibrium dynamical mean field calculations. Additionally, the evolution of the model's spectral properties are simulated in an alternative representation, defined by a hypothetical but experimentally realizable weakly coupled auxiliary lead. The voltage splitting of the Kondo peak is confirmed and the dynamics of its formation after a coupling or gate quench are studied. This representation is shown to contain additional information about the dot's population dynamics. Further, we show that the voltage-dependent differential conductance gives a reasonable qualitative estimate of the equilibrium spectral function, but significant qualitative differences are found including incorrect trends and spurious temperature dependent effects.

Rotational nonequilibrium mechanisms in pulsed H/sub 2/+F/sub 2/ chain reaction lasers. 2: Effect of VR energy exchange

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

Kerber, R.L.; Brown, R.C.; Emery, K.A.

1980-01-15

The occurrence of pure rotational-to-rotational lasing from high J levels suggests that present rotational nonequilibrium mechanisms are inadequate to explain all lasing behavior of the HF laser. A possible mechanism for explaining this behavior is vibrational-to-rotational energy transfer. The usual assumption that vibrational relaxation occurs with rotational levels at equilibrium at the translational temperature is replaced with a near resonant multiquanta VR process that results in the formation of highly excited rotational states. Computer simulations incorporating VR relaxation predicted significant occurrence of rotational lasing. A simpler model that produced rotational nonequilibrium from pumping and P-branch lasing did not exhibit rotationalmore » lasing. Rotational lasing did not decrease energy available to P-branch lasing and produced effects resembling an increase in rotational relaxation rates. Rotational lasing is very sensitive to kinetics for both VR energy exchange and rotational relaxation.« less

Self-organised synthesis of Rh nanostructures with tunable chemical reactivity

PubMed Central

2007-01-01

Nonequilibrium periodic nanostructures such as nanoscale ripples, mounds and rhomboidal pyramids formed on Rh(110) are particularly interesting as candidate model systems with enhanced catalytic reactivity, since they are endowed with steep facets running along nonequilibrium low-symmetry directions, exposing a high density of undercoordinated atoms. In this review we report on the formation of these novel nanostructured surfaces, a kinetic process which can be controlled by changing parameters such as temperature, sputtering ion flux and energy. The role of surface morphology with respect to chemical reactivity is investigated by analysing the carbon monoxide dissociation probability on the different nanostructured surfaces.

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

NASA Astrophysics Data System (ADS)

Menon, Gautam I.

2006-12-01

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

Phase-field modeling of isothermal quasi-incompressible multicomponent liquids

NASA Astrophysics Data System (ADS)

Tóth, Gyula I.

2016-09-01

In this paper general dynamic equations describing the time evolution of isothermal quasi-incompressible multicomponent liquids are derived in the framework of the classical Ginzburg-Landau theory of first order phase transformations. Based on the fundamental equations of continuum mechanics, a general convection-diffusion dynamics is set up first for compressible liquids. The constitutive relations for the diffusion fluxes and the capillary stress are determined in the framework of gradient theories. Next the general definition of incompressibility is given, which is taken into account in the derivation by using the Lagrange multiplier method. To validate the theory, the dynamic equations are solved numerically for the quaternary quasi-incompressible Cahn-Hilliard system. It is demonstrated that variable density (i) has no effect on equilibrium (in case of a suitably constructed free energy functional) and (ii) can influence nonequilibrium pattern formation significantly.

Emergent thermodynamics in a system of macroscopic, chaotic surface waves

NASA Astrophysics Data System (ADS)

Welch, Kyle J.

The properties of conventional materials are inextricably linked with their molecular composition; to make water flow like wine would require changing its molecular identity. To circumvent this restriction, I have constructed and characterized a two-dimensional metafluid, so-called because its constitutive dynamics are derived not from atoms and molecules but from macroscopic, chaotic surface waves excited on a vertically agitated fluid. Unlike in conventional fluids, the viscosity and temperature of this metafluid are independently tunable. Despite this unconventional property, our system is surprisingly consistent with equilibrium thermodynamics, despite being constructed from macroscopic, non-equilibrium elements. As a programmable material, our metafluid represents a new platform on which to study complex phenomena such as self-assembly and pattern formation. We demonstrate one such application in our study of short-chain polymer analogs embedded in our system.

Aging and rejuvenation of active matter under topological constraints.

PubMed

Janssen, Liesbeth M C; Kaiser, Andreas; Löwen, Hartmut

2017-07-18

The coupling of active, self-motile particles to topological constraints can give rise to novel non-equilibrium dynamical patterns that lack any passive counterpart. Here we study the behavior of self-propelled rods confined to a compact spherical manifold by means of Brownian dynamics simulations. We establish the state diagram and find that short active rods at sufficiently high density exhibit a glass transition toward a disordered state characterized by persistent self-spinning motion. By periodically melting and revitrifying the spherical spinning glass, we observe clear signatures of time-dependent aging and rejuvenation physics. We quantify the crucial role of activity in these non-equilibrium processes, and rationalize the aging dynamics in terms of an absorbing-state transition toward a more stable active glassy state. Our results demonstrate both how concepts of passive glass phenomenology can carry over into the realm of active matter, and how topology can enrich the collective spatiotemporal dynamics in inherently non-equilibrium systems.

Using SDO/AIA to Understand the Thermal Evolution of Solar Prominence Formation

NASA Astrophysics Data System (ADS)

Viall, Nicholeen; M.; Kucera, Therese T.; Karpen, Judith

2016-10-01

In this study, we investigate prominence formation using time series analysis of Solar Dynamics Observatory's Atmospheric Imaging Assembly (SDO/AIA) data. We investigate the thermal properties of forming prominences by analyzing observed light curves using the same technique that we have already successfully applied to active regions to diagnose heating and cooling cycles. This technique tracks the thermal evolution using emission formed at different temperatures, made possible by AIA's different wavebands and high time resolution. We also compute the predicted light curves in the same SDO/AIA channels of a hydrodynamic model of thermal nonequilibrium formation of prominence material, an evaporation-condensation model. In these models of prominence formation, heating at the foot-points of sheared coronal flux-tubes results in evaporation of material of a few MK into the corona followed by catastrophic cooling of the hot material to form cool ( 10,000 K) prominence material. We demonstrate that the SDO/AIA light curves for flux tubes undergoing thermal nonequilibrium vary at different locations along the flux tube, especially in the region where the condensate forms, and we compare the predicted light curves with those observed. Supported by NASA's Living with a Star program.

Controlling Non-Equilibrium Structure Formation on the Nanoscale.

PubMed

Buchmann, Benedikt; Hecht, Fabian Manfred; Pernpeintner, Carla; Lohmueller, Theobald; Bausch, Andreas R

2017-12-06

Controlling the structure formation of gold nanoparticle aggregates is a promising approach towards novel applications in many fields, ranging from (bio)sensing to (bio)imaging to medical diagnostics and therapeutics. To steer structure formation, the DNA-DNA interactions of DNA strands that are coated on the surface of the particles have become a valuable tool to achieve precise control over the interparticle potentials. In equilibrium approaches, this technique is commonly used to study particle crystallization and ligand binding. However, regulating the structural growth processes from the nano- to the micro- and mesoscale remains elusive. Here, we show that the non-equilibrium structure formation of gold nanoparticles can be stirred in a binary heterocoagulation process to generate nanoparticle clusters of different sizes. The gold nanoparticles are coated with sticky single stranded DNA and mixed at different stoichiometries and sizes. This not only allows for structural control but also yields access to the optical properties of the nanoparticle suspensions. As a result, we were able to reliably control the kinetic structure formation process to produce cluster sizes between tens of nanometers up to micrometers. Consequently, the intricate optical properties of the gold nanoparticles could be utilized to control the maximum of the nanoparticle suspension extinction spectra between 525 nm and 600 nm. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Kinetically controlled fabrication of single-crystalline TiO 2 nanobrush architectures with high energy {001} facets

DOE PAGES

Fan, Lisha; Gao, Xiang; Lee, Dongkyu; ...

2017-03-01

Here, this study demonstrates that precise control of nonequilibrium growth conditions during pulsed laser deposition (PLD) can be exploited to produce single-crystalline anatase TiO 2 nanobrush architectures with large surface areas terminated with high energy {001} facets. The data indicate that the key to nanobrush formation is controlling the atomic surface transport processes to balance defect aggregation and surface-smoothing processes. High-resolution scanning transmission electron microscopy data reveal that defect-mediated aggregation is the key to TiO 2 nanobrush formation. The large concentration of defects present at the intersection of domain boundaries promotes aggregation of PLD growth species, resulting in the growthmore » of the single-crystalline nanobrush architecture. This study proposes a model for the relationship between defect creation and growth mode in nonequilibrium environments, which enables application of this growth method to novel nanostructure design in a broad range of materials.« less

Low-temperature nanodoping of protonated LiNbO3 crystals by univalent ions

NASA Astrophysics Data System (ADS)

Borodin, Yu. V.

2015-01-01

In the nanocomposite model developed here, crystals are treated as subordinate aggregate of pro- ton-selected structural elements, their blocks, and proton-containing quantum sublattices with preferred transport effects separating them. The formation of stratified reversible hexagonal structures is accompanied with protonation and formation of a dense network of H-bonds ensuring the nanocomposite properties. Nanodoping with H+ ions occurs during processing of crystals and glasses in melts as well as in aqueous solutions of Ag, Tl, Rb, and Cs salts. The isotope exchange H+ ↔ D+ and ion exchange H+ ↔ M+ lead to nanodoping of protonated materials with D+ and M+ ions. This is manifested especially clearly in Li-depleted nonequilibrium LiNbO3 and LiTaO3 crystals. Low-temperature proton-ion nanodoping over superlattices is a basically new approach to analysis of the structure and properties of extremely nonequilibrium materials.

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.

Self-organization in suspensions of end-functionalized semiflexible polymers under shear flow

NASA Astrophysics Data System (ADS)

Myung, Jin Suk; Winkler, Roland G.; Gompper, Gerhard

2015-12-01

The nonequilibrium dynamical behavior and structure formation of end-functionalized semiflexible polymer suspensions under flow are investigated by mesoscale hydrodynamic simulations. The hybrid simulation approach combines the multiparticle collision dynamics method for the fluid, which accounts for hydrodynamic interactions, with molecular dynamics simulations for the semiflexible polymers. In equilibrium, various kinds of scaffold-like network structures are observed, depending on polymer flexibility and end-attraction strength. We investigate the flow behavior of the polymer networks under shear and analyze their nonequilibrium structural and rheological properties. The scaffold structure breaks up and densified aggregates are formed at low shear rates, while the structural integrity is completely lost at high shear rates. We provide a detailed analysis of the shear- rate-dependent flow-induced structures. The studies provide a deeper understanding of the formation and deformation of network structures in complex materials.

Chemical kinetics and relaxation of non-equilibrium air plasma generated by energetic photon and electron beams

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

Maulois, Melissa, E-mail: melissa.maulois@laplace.univ-tlse.fr; LAPLACE, 118 Route de Narbonne, 31 062 Toulouse Cedex; CEA/DAM, 46 500 Gramat

2016-04-15

The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N{sub 2} and 20% O{sub 2}) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electronmore » beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 10{sup 13 }cm{sup −3} is formed a few nanoseconds after the peak of X-ray flash intensity. 200 ns after the flash application, the electrons are thermalized and their concentration has decreased from about 10{sup 13 }cm{sup −3} down to about 10{sup 12 }cm{sup −3} leaving positive and negative ionised species and atomic radicals whose recombination characteristic times are much longer.« less

Shock and Laser Induced Non-Equilibrium Chemistry in Molecular Energetics

NASA Astrophysics Data System (ADS)

Wood, Mitchell; Cherukara, Mathew; Kober, Edward; Strachan, Alejandro

2015-06-01

In this study, we have used large scale reactive molecular dynamics (MD) simulations to study how contrasting initiation mechanisms from either shock or electromagnetic insults compare to traditional thermal initiation. We will show how insults of equal strength but different character can yield vastly different reaction profiles and thus the evolution of hot-spots. For shocked RDX (Up = 2km/s), we find that the collapse of a cylindrical 40 nm diameter pore leads to a significant amount of non-equilibrium reactions followed by the formation of a sustained deflagration wave. In contrast, a hot spot that is seeded into a statically compressed crystal with matching size and temperature will quench over the same timescale, highlighting the importance of insult type. Furthermore, MD simulations of electromagnetic insults coupled to intramolecular vibrations have shown, in some cases, mode specific initial chemistry and altered kinetics of the subsequent decomposition. By leveraging spectroscopic and chemical information gathered in our MD simulations, we have been able to identify and track non-equilibrium vibrational states of these materials and correlate them to these observed changes. Implications of insult dependent reactivity and non-equilibrium chemistry will be discussed.

Mechanism of single-pulse ablative generation of laser-induced periodic surface structures

NASA Astrophysics Data System (ADS)

Shugaev, Maxim V.; Gnilitskyi, Iaroslav; Bulgakova, Nadezhda M.; Zhigilei, Leonid V.

2017-11-01

One of the remarkable capabilities of ultrashort polarized laser pulses is the generation of laser-induced periodic surface structures (LIPSS). The origin of this phenomenon is largely attributed to the interference of the incident laser wave and surface electromagnetic wave that creates a periodic absorption pattern. Although, commonly, LIPSS are produced by repetitive irradiation of the same area by multiple laser pulses in the regime of surface melting and resolidification, recent reports demonstrate the formation of LIPSS in the single-pulse irradiation regime at laser fluences well above the ablation threshold. In this paper, we report results of a large-scale molecular dynamics simulation aimed at providing insights into the mechanisms of single-pulse ablative LIPSS formation. The simulation performed for a Cr target reveals an interplay of material removal and redistribution in the course of spatially modulated ablation, leading to the transient formation of an elongated liquid wall extending up to ˜600 nm above the surface of the target at the locations of the minima of the laser energy deposition. The upper part of the liquid wall disintegrates into droplets while the base of the wall solidifies on the time scale of ˜2 ns, producing a ˜100 -nm-tall frozen surface feature extending above the level of the initial surface of the target. The properties of the surface region of the target are modified by the presence of high densities of dislocations and vacancies generated due to the rapid and highly nonequilibrium nature of the melting and resolidification processes. The insights into the LIPSS formation mechanisms may help in designing approaches for increasing the processing speed and improving the quality of the laser-patterned periodic surface structures.

Diverse origins of Arctic and Subarctic methane point source emissions identified with multiply-substituted isotopologues

NASA Astrophysics Data System (ADS)

Douglas, P. M. J.; Stolper, D. A.; Smith, D. A.; Walter Anthony, K. M.; Paull, C. K.; Dallimore, S.; Wik, M.; Crill, P. M.; Winterdahl, M.; Eiler, J. M.; Sessions, A. L.

2016-09-01

Methane is a potent greenhouse gas, and there are concerns that its natural emissions from the Arctic could act as a substantial positive feedback to anthropogenic global warming. Determining the sources of methane emissions and the biogeochemical processes controlling them is important for understanding present and future Arctic contributions to atmospheric methane budgets. Here we apply measurements of multiply-substituted isotopologues, or clumped isotopes, of methane as a new tool to identify the origins of ebullitive fluxes in Alaska, Sweden and the Arctic Ocean. When methane forms in isotopic equilibrium, clumped isotope measurements indicate the formation temperature. In some microbial methane, however, non-equilibrium isotope effects, probably related to the kinetics of methanogenesis, lead to low clumped isotope values. We identify four categories of emissions in the studied samples: thermogenic methane, deep subsurface or marine microbial methane formed in isotopic equilibrium, freshwater microbial methane with non-equilibrium clumped isotope values, and mixtures of deep and shallow methane (i.e., combinations of the first three end members). Mixing between deep and shallow methane sources produces a non-linear variation in clumped isotope values with mixing proportion that provides new constraints for the formation environment of the mixing end-members. Analyses of microbial methane emitted from lakes, as well as a methanol-consuming methanogen pure culture, support the hypothesis that non-equilibrium clumped isotope values are controlled, in part, by kinetic isotope effects induced during enzymatic reactions involved in methanogenesis. Our results indicate that these kinetic isotope effects vary widely in microbial methane produced in Arctic lake sediments, with non-equilibrium Δ18 values spanning a range of more than 5‰.

A constitutive rheological model for agglomerating blood derived from nonequilibrium thermodynamics

NASA Astrophysics Data System (ADS)

Tsimouri, Ioanna Ch.; Stephanou, Pavlos S.; Mavrantzas, Vlasis G.

2018-03-01

Red blood cells tend to aggregate in the presence of plasma proteins, forming structures known as rouleaux. Here, we derive a constitutive rheological model for human blood which accounts for the formation and dissociation of rouleaux using the generalized bracket formulation of nonequilibrium thermodynamics. Similar to the model derived by Owens and co-workers ["A non-homogeneous constitutive model for human blood. Part 1. Model derivation and steady flow," J. Fluid Mech. 617, 327-354 (2008)] through polymer network theory, each rouleau in our model is represented as a dumbbell; the corresponding structural variable is the conformation tensor of the dumbbell. The kinetics of rouleau formation and dissociation is treated as in the work of Germann et al. ["Nonequilibrium thermodynamic modeling of the structure and rheology of concentrated wormlike micellar solutions," J. Non-Newton. Fluid Mech. 196, 51-57 (2013)] by assuming a set of reversible reactions, each characterized by a forward and a reverse rate constant. The final set of evolution equations for the microstructure of each rouleau and the expression for the stress tensor turn out to be very similar to those of Owens and co-workers. However, by explicitly considering a mechanism for the formation and breakage of rouleaux, our model further provides expressions for the aggregation and disaggregation rates appearing in the final transport equations, which in the kinetic theory-based network model of Owens were absent and had to be specified separately. Despite this, the two models are found to provide similar descriptions of experimental data on the size distribution of rouleaux.

Non-Equilibrium Phenomena in High Power Beam Materials Processing

NASA Astrophysics Data System (ADS)

Tosto, Sebastiano

2004-03-01

The paper concerns some aspects of non-equilibrium materials processing with high power beams. Three examples show that the formation of metastable phases plays a crucial role to understand the effects of beam-matter interaction: (i) modeling of pulsed laser induced thermal sputtering; (ii) formation of metastable phases during solidification of the melt pool; (i) possibility of carrying out heat treatments by low power irradiation ``in situ''. The case (i) deals with surface evaporation and boiling processes in presence of superheating. A computer simulation model of thermal sputtering by vapor bubble nucleation in molten phase shows that non-equilibrium processing enables the rise of large surface temperature gradients in the boiling layer and the possibility of sub-surface temperature maximum. The case (ii) concerns the heterogeneous welding of Cu and AISI 304L stainless steel plates by electron beam irradiation. Microstructural investigation of the molten zone has shown that dwell times of the order of 10-1-10-3 s, consistent with moderate cooling rates in the range 10^3-10^5 K/s, entail the formation of metastable Cu-Fe phases. The case (iii) concerns electron beam welding and post-welding treatments of 2219 Al base alloy. Electron microscopy and positron annihilation have explained why post-weld heat transients induced by low power irradiation of specimens in the as welded condition enable ageing effects usually expected after some hours of treatment in furnace. The problem of microstructural instability is particularly significant for a correct design of components manufactured with high power beam technologies and subjected to severe acceptance standards to ensure advanced performances during service life.

Steps toward identifying a biogeochemical signal in non-equilibrium methane clumped isotope measurements

NASA Astrophysics Data System (ADS)

Douglas, P. M.; Eiler, J. M.; Sessions, A. L.; Dawson, K.; Walter Anthony, K. M.; Smith, D. A.; Lloyd, M. K.; Yanay, E.

2016-12-01

Microbially produced methane is a globally important greenhouse gas, energy source, and biological substrate. Methane clumped isotope measurements have recently been developed as a new analytical tool for understanding the source of methane in different environments. When methane forms in isotopic equilibrium clumped isotope values are determined by formation temperature, but in many cases microbial methane clumped isotope values deviate strongly from expected equilibrium values. Indeed, we observe a very wide range of clumped isotope values in microbial methane, which are likely strongly influenced by kinetic isotope effects, but thus far the biological and environmental parameters controlling this variability are not understood. We will present data from both culture experiments and natural environments to explore patterns of variability in non-equilibrium clumped isotope values on temporal and spatial scales. In methanogen batch cultures sampled at different time points along a growth curve we observe significant variability in clumped isotope values, with values decreasing from early to late exponential growth. Clumped isotope values then increase during stationary growth. This result is consistent with previous work suggesting that differences in the reversibility of methanogenesis related to metabolic rates control non-equilibrium clumped isotope values. Within single lakes in Alaska and Sweden we observe substantial variability in clumped isotope values on the order of 5‰. Lower clumped isotope values are associated with larger 2H isotopic fractionation between water and methane, which is also consistent with a kinetic isotope effect determined by the reversibility of methanogenesis. Finally, we analyzed a time-series clumped isotope compositions of methane emitted from two seeps in an Alaskan lake over several months. Temporal variability in these seeps is on the order of 2‰, which is much less than the observed spatial variability within the lake. Comparing carbon isotope fractionation between CO2 and CH4 with clumped isotope data suggests the temporal variability may result from changes in methane oxidation.

Dust formation in LBV envelopes

NASA Astrophysics Data System (ADS)

Gail, H.-P.; Duschl, W. J.; Ferrarotti, A. S.; Weis, K.

2005-09-01

The condensation process for the peculiar element mixture of CNO cycle processed material in the pre-SN ejecta of massive stars is investigated. From thermodynamic equilibrium calculations it is shown that the most likely solids to be formed in CNO process equilibrated materials are solid FeSi, metallic Fe, and small quantities of forsterite (Mg2SiO4). Nucleation may be triggered by TiC. Some SiC may be formed by non-equilibrium condensation. As a case study for these substances the non-equilibrium dust condensation in the outflow is calculated for a simple stationary wind model which shows, that these dust species indeed can be formed in the ejecta.

Nonequilibrium spintronic transport through an artificial Kondo impurity: conductance, magnetoresistance, and shot noise.

PubMed

López, Rosa; Sánchez, David

2003-03-21

We investigate the nonequilibrium transport properties of a quantum dot when spin flip processes compete with the formation of a Kondo resonance in the presence of ferromagnetic leads. Based upon the Anderson Hamiltonian in the strongly interacting limit, we predict a splitting of the differential conductance when the spin flip scattering amplitude is of the order of the Kondo temperature. We discuss how the relative orientation of the lead magnetizations strongly influences the electronic current and the shot noise in a nontrivial way. Furthermore, we find that the zero-bias tunneling magnetoresistance becomes negative with increasing spin flip scattering amplitude.

River network architecture, genetic effective size and distributional patterns predict differences in genetic structure across species in a dryland stream fish community.

PubMed

Pilger, Tyler J; Gido, Keith B; Propst, David L; Whitney, James E; Turner, Thomas F

2017-05-01

Dendritic ecological network (DEN) architecture can be a strong predictor of spatial genetic patterns in theoretical and simulation studies. Yet, interspecific differences in dispersal capabilities and distribution within the network may equally affect species' genetic structuring. We characterized patterns of genetic variation from up to ten microsatellite loci for nine numerically dominant members of the upper Gila River fish community, New Mexico, USA. Using comparative landscape genetics, we evaluated the role of network architecture for structuring populations within species (pairwise F ST ) while explicitly accounting for intraspecific demographic influences on effective population size (N e ). Five species exhibited patterns of connectivity and/or genetic diversity gradients that were predicted by network structure. These species were generally considered to be small-bodied or habitat specialists. Spatial variation of N e was a strong predictor of pairwise F ST for two species, suggesting patterns of connectivity may also be influenced by genetic drift independent of network properties. Finally, two study species exhibited genetic patterns that were unexplained by network properties and appeared to be related to nonequilibrium processes. Properties of DENs shape community-wide genetic structure but effects are modified by intrinsic traits and nonequilibrium processes. Further theoretical development of the DEN framework should account for such cases. © 2017 John Wiley & Sons Ltd.

Plasma-driven self-organization of Ni nanodot arrays on Si(100)

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

Levchenko, I.; Ostrikov, K.; Diwan, K.

The results of the combined experimental and numerical study suggest that nonequilibrium plasma-driven self-organization leads to better size and positional uniformity of nickel nanodot arrays on a Si(100) surface compared with neutral gas-based processes under similar conditions. This phenomenon is explained by introducing the absorption zone patterns, whose areas relative to the small nanodot sizes become larger when the surface is charged. Our results suggest that strongly nonequilibrium and higher-complexity plasma systems can be used to improve ordering and size uniformity in nanodot arrays of various materials, a common and seemingly irresolvable problem in self-organized systems of small nanoparticles.

Formation of Multi-Layer Structures in Bi3Pb7 Intermetallic Compounds under an Ultra-High Gravitational Field

NASA Astrophysics Data System (ADS)

Mashimo, T.; Iguchi, Y.; Bagum, R.; Sano, T.; Sakata, O.; Ono, M.; Okayasu, S.

2008-02-01

Ultra-high gravitational field (Mega-gravity field) can promote sedimentation of atoms (diffusion) even in solids, and is expected to form a compositionally-graded structure and/or nonequilibrium phase in multi-component condensed matter. We had achieved sedimentation of substitutional solute atoms in miscible systems (Bi-Sb, In-Pb, etc.). In this study, a mega-gravity experiment at high temperature was performed on a thin-plate sample (0.7 mm in thickness) of the intermetallic compound Bi3Pb7. A visible four-layer structure was produced, which exhibited different microscopic structures. In the lowest-gravity region layer, Bi phase appeared. In the mid layers, a compositionally-graded structure was formed, with differences observed in the powder X-ray diffraction patterns. Such a multi-layer structure is expected to exhibit unique physical properties such as superconductivity.

Evolutionary dynamics of group interactions on structured populations: a review

PubMed Central

Perc, Matjaž; Gómez-Gardeñes, Jesús; Szolnoki, Attila; Floría, Luis M.; Moreno, Yamir

2013-01-01

Interactions among living organisms, from bacteria colonies to human societies, are inherently more complex than interactions among particles and non-living matter. Group interactions are a particularly important and widespread class, representative of which is the public goods game. In addition, methods of statistical physics have proved valuable for studying pattern formation, equilibrium selection and self-organization in evolutionary games. Here, we review recent advances in the study of evolutionary dynamics of group interactions on top of structured populations, including lattices, complex networks and coevolutionary models. We also compare these results with those obtained on well-mixed populations. The review particularly highlights that the study of the dynamics of group interactions, like several other important equilibrium and non-equilibrium dynamical processes in biological, economical and social sciences, benefits from the synergy between statistical physics, network science and evolutionary game theory. PMID:23303223

Polarized light scattering by macromolecular self-assembly of J-aggregates

NASA Astrophysics Data System (ADS)

Rebane, Aleksander; Mikhaylov, Alexander

2018-02-01

We have recently reported that by sending a tightly collimated (0.05 - 2 mm diameter) red- or near-IR laser beam through an aqueous solution of pseudoisocyanine (PIC) J-aggregates, a macroscopic tube-like structure is formed surrounding the laser beam on the time scale of minutes. This self-assembled structure is comprised of heterogeneous material containing micrometer-size rod-like strands or microcrystals. Because the illumination wavelength is far redshifted from the linear absorption range of the PIC and J-aggregates, the self-assembly is likely induced by some very weak background absorption or dissipation. Furthermore, strong correlation of the effect with the characteristic Jaggregate peak in the absorption spectrum and critical dependence of the "tube" formation on pH of the solution indicate molecular charge related non-equilibrium nature of the underlying mechanism. Most interestingly, the structure formation is accompanied by strongly polarized scattering. When observed between crossed polarizers, the angular intensity distribution of the scattered light resembles Maltese cross figure, indicating that the scattering rods are arranged in a circular pattern around the beam axis direction. It appears that the illumination is creating in the medium a radially directed gradient of either concentration-, temperature- or other type of parameter that controls the microcrystal formation.

DISTURBANCE PATTERNS IN A SOCIO-ECOLOGICAL SYSTEM AT MULTIPLE SCALES

EPA Science Inventory

Ecological systems with hierarchical organization and non-equilibrium dynamics require multiple-scale analyses to comprehend how a system is structured and to formulate hypotheses about regulatory mechanisms. Characteristic scales in real landscapes are determined by, or at least...

A simple model for molecular hydrogen chemistry coupled to radiation hydrodynamics

NASA Astrophysics Data System (ADS)

Nickerson, Sarah; Teyssier, Romain; Rosdahl, Joakim

2018-06-01

We introduce non-equilibrium molecular hydrogen chemistry into the radiation-hydrodynamics code RAMSES-RT. This is an adaptive mesh refinement grid code with radiation hydrodynamics that couples the thermal chemistry of hydrogen and helium to moment-based radiative transfer with the Eddington tensor closure model. The H2 physics that we include are formation on dust grains, gas phase formation, formation by three-body collisions, collisional destruction, photodissociation, photoionisation, cosmic ray ionisation and self-shielding. In particular, we implement the first model for H2 self-shielding that is tied locally to moment-based radiative transfer by enhancing photo-destruction. This self-shielding from Lyman-Werner line overlap is critical to H2 formation and gas cooling. We can now track the non-equilibrium evolution of molecular, atomic, and ionised hydrogen species with their corresponding dissociating and ionising photon groups. Over a series of tests we show that our model works well compared to specialised photodissociation region codes. We successfully reproduce the transition depth between molecular and atomic hydrogen, molecular cooling of the gas, and a realistic Strömgren sphere embedded in a molecular medium. In this paper we focus on test cases to demonstrate the validity of our model on small scales. Our ultimate goal is to implement this in large-scale galactic simulations.

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

Siol, Sebastian; Holder, Aaron; Ortiz, Brenden R.

Here, the controlled decomposition of metastable alloys is an attractive route to form nanostructured thermoelectric materials with reduced thermal conductivity. The ternary SnTe–MnTe and SnTe–SnSe heterostructural alloys have been demonstrated as promising materials for thermoelectric applications. In this work, the quaternary Sn 1–yMnyTe 1–xSe x phase space serves as a relevant model system to explore how a combination of computational and combinatorial-growth methods can be used to study equilibrium and non-equilibrium solubility limits. Results from first principle calculations indicate low equilibrium solubility for x,y < 0.05 that are in good agreement with results obtained from bulk equilibrium synthesis experiments andmore » predict significantly higher spinodal limits. An experimental screening using sputtered combinatorial thin film sample libraries showed a remarkable increase in non-equilibrium solubility for x,y > 0.2. These theoretical and experimental results were used to guide the bulk synthesis of metastable alloys. The ability to reproduce the non-equilibrium solubility levels in bulk materials indicates that such theoretical calculations and combinatorial growth can inform bulk synthetic routes. Further, the large difference between equilibrium and non-equilibrium solubility limits in Sn 1–yMn yTe 1–xSe x indicates these metastable alloys are attractive in terms of nano-precipitate formation for potential thermoelectric applications.« less

Crossover from equilibration to aging: Nonequilibrium theory versus simulations.

PubMed

Mendoza-Méndez, P; Lázaro-Lázaro, E; Sánchez-Díaz, L E; Ramírez-González, P E; Pérez-Ángel, G; Medina-Noyola, M

2017-08-01

Understanding glasses and the glass transition requires comprehending the nature of the crossover from the ergodic (or equilibrium) regime, in which the stationary properties of the system have no history dependence, to the mysterious glass transition region, where the measured properties are nonstationary and depend on the protocol of preparation. In this work we use nonequilibrium molecular dynamics simulations to test the main features of the crossover predicted by the molecular version of the recently developed multicomponent nonequilibrium self-consistent generalized Langevin equation theory. According to this theory, the glass transition involves the abrupt passage from the ordinary pattern of full equilibration to the aging scenario characteristic of glass-forming liquids. The same theory explains that this abrupt transition will always be observed as a blurred crossover due to the unavoidable finiteness of the time window of any experimental observation. We find that within their finite waiting-time window, the simulations confirm the general trends predicted by the theory.

Aging and rejuvenation of active matter under topological constraints

DOE PAGES

Janssen, Liesbeth M. C.; Kaiser, Andreas; Lowen, Hartmut

2017-07-18

The coupling of active, self-motile particles to topological constraints can give rise to novel nonequilibrium dynamical patterns that lack any passive counterpart. Here we study the behavior of self-propelled rods confined to a compact spherical manifold by means of Brownian dynamics simulations. We establish the state diagram and find that short active rods at sufficiently high density exhibit a glass transition toward a disordered state characterized by persistent self-spinning motion. By periodically melting and revitrifying the spherical spinning glass, we observe clear signatures of time-dependent aging and rejuvenation physics. We quantify the crucial role of activity in these nonequilibrium processes,more » and rationalize the aging dynamics in terms of an absorbing-state transition toward a more stable active glassy state. In conclusion, our results demonstrate both how concepts of passive glass phenomenology can carry over into the realm of active matter, and how topology can enrich the collective spatiotemporal dynamics in inherently non-equilibrium systems.« less

Aging and rejuvenation of active matter under topological constraints

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

Janssen, Liesbeth M. C.; Kaiser, Andreas; Lowen, Hartmut

The coupling of active, self-motile particles to topological constraints can give rise to novel nonequilibrium dynamical patterns that lack any passive counterpart. Here we study the behavior of self-propelled rods confined to a compact spherical manifold by means of Brownian dynamics simulations. We establish the state diagram and find that short active rods at sufficiently high density exhibit a glass transition toward a disordered state characterized by persistent self-spinning motion. By periodically melting and revitrifying the spherical spinning glass, we observe clear signatures of time-dependent aging and rejuvenation physics. We quantify the crucial role of activity in these nonequilibrium processes,more » and rationalize the aging dynamics in terms of an absorbing-state transition toward a more stable active glassy state. In conclusion, our results demonstrate both how concepts of passive glass phenomenology can carry over into the realm of active matter, and how topology can enrich the collective spatiotemporal dynamics in inherently non-equilibrium systems.« less

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

Stochastic population dynamics in spatially extended predator-prey systems

NASA Astrophysics Data System (ADS)

Dobramysl, Ulrich; Mobilia, Mauro; Pleimling, Michel; Täuber, Uwe C.

2018-02-01

Spatially extended population dynamics models that incorporate demographic noise serve as case studies for the crucial role of fluctuations and correlations in biological systems. Numerical and analytic tools from non-equilibrium statistical physics capture the stochastic kinetics of these complex interacting many-particle systems beyond rate equation approximations. Including spatial structure and stochastic noise in models for predator-prey competition invalidates the neutral Lotka-Volterra population cycles. Stochastic models yield long-lived erratic oscillations stemming from a resonant amplification mechanism. Spatially extended predator-prey systems display noise-stabilized activity fronts that generate persistent correlations. Fluctuation-induced renormalizations of the oscillation parameters can be analyzed perturbatively via a Doi-Peliti field theory mapping of the master equation; related tools allow detailed characterization of extinction pathways. The critical steady-state and non-equilibrium relaxation dynamics at the predator extinction threshold are governed by the directed percolation universality class. Spatial predation rate variability results in more localized clusters, enhancing both competing species’ population densities. Affixing variable interaction rates to individual particles and allowing for trait inheritance subject to mutations induces fast evolutionary dynamics for the rate distributions. Stochastic spatial variants of three-species competition with ‘rock-paper-scissors’ interactions metaphorically describe cyclic dominance. These models illustrate intimate connections between population dynamics and evolutionary game theory, underscore the role of fluctuations to drive populations toward extinction, and demonstrate how space can support species diversity. Two-dimensional cyclic three-species May-Leonard models are characterized by the emergence of spiraling patterns whose properties are elucidated by a mapping onto a complex Ginzburg-Landau equation. Multiple-species extensions to general ‘food networks’ can be classified on the mean-field level, providing both fundamental understanding of ensuing cooperativity and profound insight into the rich spatio-temporal features and coarsening kinetics in the corresponding spatially extended systems. Novel space-time patterns emerge as a result of the formation of competing alliances; e.g. coarsening domains that each incorporate rock-paper-scissors competition games.

Prediction of Phase Formation in Nanoscale Sn-Ag-Cu Solder Alloy

NASA Astrophysics Data System (ADS)

Wu, Min; Lv, Bailin

2016-01-01

In a dynamic nonequilibrium process, the effective heat of formation allows the heat of formation to be calculated as a function of concentrations of the reacting atoms. In this work, we used the effective heat of formation rule to predict the formation and size of compound phases in a nanoscale Sn-Ag-Cu lead-free solder. We calculated the formation enthalpy and effective formation enthalpy of compounds in the Sn-Ag, Sn-Cu, and Ag-Cu systems by using the Miedema model and effective heat of formation. Our results show that, considering the surface effect of the nanoparticle, the effective heat of formation rule successfully predicts the phase formation and sizes of Ag3Sn and Cu6Sn5 compounds, which agrees well with experimental data.

Large-Scale Noniridescent Structural Color Printing Enabled by Infiltration-Driven Nonequilibrium Colloidal Assembly.

PubMed

Bai, Ling; Mai, Van Cuong; Lim, Yun; Hou, Shuai; Möhwald, Helmuth; Duan, Hongwei

2018-03-01

Structural colors originating from interaction of light with intricately arranged micro-/nanostructures have stimulated considerable interest because of their inherent photostability and energy efficiency. In particular, noniridescent structural color with wide viewing angle has been receiving increasing attention recently. However, no method is yet available for rapid and large-scale fabrication of full-spectrum structural color patterns with wide viewing angles. Here, infiltration-driven nonequilibrium assembly of colloidal particles on liquid-permeable and particle-excluding substrates is demonstrated to direct the particles to form amorphous colloidal arrays (ACAs) within milliseconds. The infiltration-assisted (IFAST) colloidal assembly opens new possibilities for rapid manufacture of noniridescent structural colors of ACAs and straightforward structural color mixing. Full-spectrum noniridescent structural colors are successfully produced by mixing primary structural colors of red, blue, and yellow using a commercial office inkjet printer. Rapid fabrication of large-scale structural color patterns with sophisticated color combination/layout by IFAST printing is realized. The IFAST technology is versatile for developing structural color patterns with wide viewing angles, as colloidal particles, inks, and substrates are flexibly designable for diverse applications. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Droplet formation at the non-equilibrium water/water (w/w) interface

NASA Astrophysics Data System (ADS)

Chao, Youchuang; Mak, Sze Yi; Kong, Tiantian; Ding, Zijing; Shum, Ho Cheung

2017-11-01

The interfacial instability at liquid-liquid interfaces has been intensively studied in recent years due to their important role in nature and technology. Among them, two classic instabilities are Rayleigh-Taylor (RT) and double diffusive (DD) instabilities, which are practically relevant to many industrial processes, such as geologic CO2 sequestration. Most experimental and theoretical works have focused on RT or DD instability in binary systems. However, the study of such instability in complex systems, such as non-equilibrium ternary systems that involves mass-transfer-induced phase separation, has received less attention. Here, by using a ternary system known as the aqueous two-phase system (ATPS), we investigate experimentally the behavior of non-equilibrium water/water (w/w) interfaces in a vertically orientated Hele-Shaw cell. We observe that an array of fingers emerge at the w/w interface, and then break into droplets. We explore the instability using different concentrations of two aqueous phases. Our experimental findings are expected to inspire the mass production of all-aqueous emulsions in a simple setup.

Broken detailed balance and non-equilibrium dynamics in living systems: a review

NASA Astrophysics Data System (ADS)

Gnesotto, F. S.; Mura, F.; Gladrow, J.; Broedersz, C. P.

2018-06-01

Living systems operate far from thermodynamic equilibrium. Enzymatic activity can induce broken detailed balance at the molecular scale. This molecular scale breaking of detailed balance is crucial to achieve biological functions such as high-fidelity transcription and translation, sensing, adaptation, biochemical patterning, and force generation. While biological systems such as motor enzymes violate detailed balance at the molecular scale, it remains unclear how non-equilibrium dynamics manifests at the mesoscale in systems that are driven through the collective activity of many motors. Indeed, in several cellular systems the presence of non-equilibrium dynamics is not always evident at large scales. For example, in the cytoskeleton or in chromosomes one can observe stationary stochastic processes that appear at first glance thermally driven. This raises the question how non-equilibrium fluctuations can be discerned from thermal noise. We discuss approaches that have recently been developed to address this question, including methods based on measuring the extent to which the system violates the fluctuation-dissipation theorem. We also review applications of this approach to reconstituted cytoskeletal networks, the cytoplasm of living cells, and cell membranes. Furthermore, we discuss a more recent approach to detect actively driven dynamics, which is based on inferring broken detailed balance. This constitutes a non-invasive method that uses time-lapse microscopy data, and can be applied to a broad range of systems in cells and tissue. We discuss the ideas underlying this method and its application to several examples including flagella, primary cilia, and cytoskeletal networks. Finally, we briefly discuss recent developments in stochastic thermodynamics and non-equilibrium statistical mechanics, which offer new perspectives to understand the physics of living systems.

Broken detailed balance and non-equilibrium dynamics in living systems: a review.

PubMed

Gnesotto, F S; Mura, F; Gladrow, J; Broedersz, C P

2018-06-01

Living systems operate far from thermodynamic equilibrium. Enzymatic activity can induce broken detailed balance at the molecular scale. This molecular scale breaking of detailed balance is crucial to achieve biological functions such as high-fidelity transcription and translation, sensing, adaptation, biochemical patterning, and force generation. While biological systems such as motor enzymes violate detailed balance at the molecular scale, it remains unclear how non-equilibrium dynamics manifests at the mesoscale in systems that are driven through the collective activity of many motors. Indeed, in several cellular systems the presence of non-equilibrium dynamics is not always evident at large scales. For example, in the cytoskeleton or in chromosomes one can observe stationary stochastic processes that appear at first glance thermally driven. This raises the question how non-equilibrium fluctuations can be discerned from thermal noise. We discuss approaches that have recently been developed to address this question, including methods based on measuring the extent to which the system violates the fluctuation-dissipation theorem. We also review applications of this approach to reconstituted cytoskeletal networks, the cytoplasm of living cells, and cell membranes. Furthermore, we discuss a more recent approach to detect actively driven dynamics, which is based on inferring broken detailed balance. This constitutes a non-invasive method that uses time-lapse microscopy data, and can be applied to a broad range of systems in cells and tissue. We discuss the ideas underlying this method and its application to several examples including flagella, primary cilia, and cytoskeletal networks. Finally, we briefly discuss recent developments in stochastic thermodynamics and non-equilibrium statistical mechanics, which offer new perspectives to understand the physics of living systems.

Universality classes for unstable crystal growth

NASA Astrophysics Data System (ADS)

Biagi, Sofia; Misbah, Chaouqi; Politi, Paolo

2014-06-01

Universality has been a key concept for the classification of equilibrium critical phenomena, allowing associations among different physical processes and models. When dealing with nonequilibrium problems, however, the distinction in universality classes is not as clear and few are the examples, such as phase separation and kinetic roughening, for which universality has allowed to classify results in a general spirit. Here we focus on an out-of-equilibrium case, unstable crystal growth, lying in between phase ordering and pattern formation. We consider a well-established 2+1-dimensional family of continuum nonlinear equations for the local height h(x,t) of a crystal surface having the general form ∂th(x,t)=-∇.[j(∇h)+∇(∇2h)]: j (∇h) is an arbitrary function, which is linear for small ∇h, and whose structure expresses instabilities which lead to the formation of pyramidlike structures of planar size L and height H. Our task is the choice and calculation of the quantities that can operate as critical exponents, together with the discussion of what is relevant or not to the definition of our universality class. These aims are achieved by means of a perturbative, multiscale analysis of our model, leading to phase diffusion equations whose diffusion coefficients encapsulate all relevant information on dynamics. We identify two critical exponents: (i) the coarsening exponent, n, controlling the increase in time of the typical size of the pattern, L ˜tn; (ii) the exponent β, controlling the increase in time of the typical slope of the pattern, M ˜tβ, where M ≈H/L. Our study reveals that there are only two different universality classes, according to the presence (n =1/3, β =0) or the absence (n =1/4, β >0) of faceting. The symmetry of the pattern, as well as the symmetry of the surface mass current j (∇h) and its precise functional form, is irrelevant. Our analysis seems to support the idea that also space dimensionality is irrelevant.

Modeling and Simulation of Plasma-Assisted Ignition and Combustion

DTIC Science & Technology

2013-10-01

local plasma chemistry effects over heat transport in achieving “volumetric” ignition using pulse nanosecond discharges. •detailed parametric studies...electrical breakdown • cathode sheath formation • electron impact dynamics PLASMA DISCHARGE DYNAMICS Plasma Chemistry Ionization, Excitation...quenching of excited species nonequilibrium plasma chemistry low temperature radical chemistry high temperature combustion chemistry School of

Noise Properties of Rectifying Nanopore

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

Vlassiouk, Ivan V

2011-01-01

Ion currents through three types of rectifying nanoporous structures are studied and compared: conically shaped polymer nanopores, glass nanopipettes, and silicon nitride nanopores. Time signals of ion currents are analyzed by the power spectrum. We focus on the low-frequency range where the power spectrum magnitude scales with frequency, f, as 1/f. Glass nanopipettes and polymer nanopores exhibit nonequilibrium 1/f noise; thus, the normalized power spectrum depends on the voltage polarity and magnitude. In contrast, 1/f noise in rectifying silicon nitride nanopores is of equilibrium character. Various mechanisms underlying the voltage-dependent 1/f noise are explored and discussed, including intrinsic pore wallmore » dynamics and formation of vortices and nonlinear flow patterns in the pore. Experimental data are supported by modeling of ion currents based on the coupled Poisson-Nernst-Planck and Navier-Stokes equations. We conclude that the voltage-dependent 1/f noise observed in polymer and glass asymmetric nanopores might result from high and asymmetric electric fields, inducing secondary effects in the pore, such as enhanced water dissociation.« less

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.

Local thermodynamic equilibrium for globally disequilibrium open systems under stress

NASA Astrophysics Data System (ADS)

Podladchikov, Yury

2016-04-01

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

Non-equilibrium in cosmology

NASA Astrophysics Data System (ADS)

Pietroni, M.

2009-02-01

All the non-trivial features of the Universe we see around us, such as particles, stars, galaxies, and clusters of galaxies, are the result of non-equilibrium processes in the cosmic evolution. These lectures aim to provide some general background in cosmology and to examine specific, and notable, examples of departures from thermal equilibrium. They are organized as follows: 1) Overview of the thermal history of the Universe after the Big Bang: the relevant time-scales and the mechanism of particle decoupling from the themal bath; 2) Explicit examples of cosmic relics: nucleosynthesis, photons and the cosmic microwave background, neutrinos, and cold dark matter; 3) Baryogenesis: the generation of the baryon asymmetry of the Universe; 4) The formation of cosmic structures (galaxies, clusters of galaxies): from the Vlasov equation to the renormalization group.

Nonequilibrium Chromosome Looping via Molecular Slip Links

NASA Astrophysics Data System (ADS)

Brackley, C. A.; Johnson, J.; Michieletto, D.; Morozov, A. N.; Nicodemi, M.; Cook, P. R.; Marenduzzo, D.

2017-09-01

We propose a model for the formation of chromatin loops based on the diffusive sliding of molecular slip links. These mimic the behavior of molecules like cohesin, which, along with the CTCF protein, stabilize loops which contribute to organizing the genome. By combining 3D Brownian dynamics simulations and 1D exactly solvable nonequilibrium models, we show that diffusive sliding is sufficient to account for the strong bias in favor of convergent CTCF-mediated chromosome loops observed experimentally. We also find that the diffusive motion of multiple slip links along chromatin is rectified by an intriguing ratchet effect that arises if slip links bind to the chromatin at a preferred "loading site." This emergent collective behavior favors the extrusion of loops which are much larger than the ones formed by single slip links.

Solubility limits in quaternary SnTe-based alloys [Metastability and solubility limits in quaternary SnTe-based alloys guided by combinatorial sputtering

DOE PAGES

Siol, Sebastian; Holder, Aaron; Ortiz, Brenden R.; ...

2017-05-09

Here, the controlled decomposition of metastable alloys is an attractive route to form nanostructured thermoelectric materials with reduced thermal conductivity. The ternary SnTe–MnTe and SnTe–SnSe heterostructural alloys have been demonstrated as promising materials for thermoelectric applications. In this work, the quaternary Sn 1–yMnyTe 1–xSe x phase space serves as a relevant model system to explore how a combination of computational and combinatorial-growth methods can be used to study equilibrium and non-equilibrium solubility limits. Results from first principle calculations indicate low equilibrium solubility for x,y < 0.05 that are in good agreement with results obtained from bulk equilibrium synthesis experiments andmore » predict significantly higher spinodal limits. An experimental screening using sputtered combinatorial thin film sample libraries showed a remarkable increase in non-equilibrium solubility for x,y > 0.2. These theoretical and experimental results were used to guide the bulk synthesis of metastable alloys. The ability to reproduce the non-equilibrium solubility levels in bulk materials indicates that such theoretical calculations and combinatorial growth can inform bulk synthetic routes. Further, the large difference between equilibrium and non-equilibrium solubility limits in Sn 1–yMn yTe 1–xSe x indicates these metastable alloys are attractive in terms of nano-precipitate formation for potential thermoelectric applications.« less

Quantum Coherent Dynamics Enhanced by Synchronization with Nonequilibrium Environments

NASA Astrophysics Data System (ADS)

Ishikawa, Akira; Okada, Ryo; Uchiyama, Kazuharu; Hori, Hirokazu; Kobayashi, Kiyoshi

2018-05-01

We report the discovery of the anomalous enhancement of quantum coherent dynamics (CD) due to a non-Markovian mechanism originating from not thermal-equilibrium phonon baths but nonequilibrium coherent phonons. CD is an elementary process for quantum phenomena in nanosystems, such as excitation transfer (ET) in semiconductor nanostructures and light-harvesting systems. CD occurs in homogeneous nanosystems because system inhomogeneity typically destroys coherence. In real systems, however, nanosystems behave as open systems surrounded by environments such as phonon systems. Typically, CD in inhomogeneous nanosystems is enhanced by the absorption and emission of thermal-equilibrium phonons, and the enhancement is described by the conventional master equation. On the other hand, CD is also enhanced by synchronization between population dynamics in nanosystems and coherent phonons; namely, coherent phonons, which are self-consistently induced by phase matching with Rabi oscillation, are fed back to enhance CD. This anomalous enhancement of CD essentially originates from the nonequilibrium and dynamical non-Markovian nature of coherent phonon environments, and the enhancement is firstly predicted by applying time-dependent projection operators to nonequilibrium and dynamical environments. Moreover, CD is discussed by considering ET from a donor to an acceptor. It is found that the enhancement of ET by synchronization with coherent phonons depends on the competition between the output time from a system to an acceptor and the formation time of coherent phonons. These findings in this study will stimulate the design and manipulation of CD via structured environments from the viewpoint of application to nano-photoelectronic devices.

Mathematical modeling of alignment dynamics in active motor-filament systems

NASA Astrophysics Data System (ADS)

Swaminathan, Sumanth

The formation of the cytoskeleton, via motor-mediated microtubule self-organization, is an important subject of study in the biological sciences as well as in nonequilibrium, soft matter physics. Accurate modeling of the dynamics is a formidable task as it involves intrinsic nonlinearities, structural anisotropies, nonequilibrium processes, and a broad window of time scales, length scales, and densities. In this thesis, we study the ordering dynamics and pattern formations arising from motor-mediated microtubule self-organization in dilute and semi-dilute filament solutions. In the dilute case, we use a probabilistic model in which microtubules interact through motor induced, inelastic binary collisions. This model shows that initially disordered filament solutions exhibit an ordering transition resulting in the emergence of well aligned rod bundles. We study the existence and dynamic interaction of microtubule bundles analytically and numerically. Our results show a long term attraction and coalescing of bundles indicating a clear coarsening in the system; microtubule bundles concentrate into fewer orientations on a slow logarithmic time scale. In the semi-dilute case, multiple motors can bind a filament to several others and, for a critical motor density, induce a transition to an ordered state with a nonzero mean orientation. We develop a spatially homogeneous, mean-field theory that explicitly accounts for motor forcing and thermal fluctuations which enter into the model as multiplicative and additive noises respectively. Our model further incorporates a force-dependent detachment rate of motors, which in turn affects the mean and the fluctuations of the net force acting on a filament. We demonstrate that the transition to the oriented state changes from second order to first order when the force-dependent detachment becomes important. In our final analysis, we add complex spatial inhomogeneities to our mean field theory. The revised model consists of a system of stochastic differential equations governing the time evolution of the orientation and center of mass of each filament; microtubules translate and rotate under the influence of motor forces and intrinsic thermal fluctuations. We show through a molecular dynamics type stochastic simulation that initially disordered systems of microtubules exhibit an ordering transition resulting in the formation of bundles and vortices. This finding is compared with previous binary interaction and hydrodynamic models and shown to be consistent with in vitro experiments on motor-mediated self-organization of microtubules and actin filaments.

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

Magnetic relaxation behaviour in Pr{sub 2}NiSi{sub 3}

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

Pakhira, Santanu, E-mail: santanupakhira20006@gmail.com; Mazumdar, Chandan; Ranganathan, R.

2016-05-06

Time dependent isothemal remanent magnetizatin (IRM) behaviour for polycrystalline compound Pr{sub 2}NiSi{sub 3} have been studied below its characteristic temperature. The compound undergoes slow magnetic relaxation with time. Along with competing interaction, non-magnetic atom disorder plays an important role in formation of non-equilibrium glassy like ground state for this compound.

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

PubMed Central

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

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-04-01

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

Clustering of brain tumor cells: a first step for understanding tumor recurrence

NASA Astrophysics Data System (ADS)

Khain, Evgeniy; Nowicki, M. O.; Chiocca, E. A.; Lawler, S. E.; Schneider-Mizell, C. M.; Sander, L. M.

2012-02-01

Glioblastoma tumors are highly invasive; therefore the overall prognosis of patients remains poor, despite major improvements in treatment techniques. Cancer cells detach from the inner tumor core and actively migrate away [1]; eventually these invasive cells might form clusters, which can develop to recurrent tumors. In vitro experiments in collagen gel [1] followed the clustering dynamics of different glioma cell lines. Based on the experimental data, we formulated a stochastic model for cell dynamics, which identified two mechanisms of clustering. First, there is a critical value of the strength of adhesion; above the threshold, large clusters grow from a homogeneous suspension of cells; below it, the system remains homogeneous, similarly to the ordinary phase separation. Second, when cells form a cluster, there is evidence that their proliferation rate increases. We confirmed the theoretical predictions in a separate cell migration experiment on a substrate and found that both mechanisms are crucial for cluster formation and growth [2]. In addition to their medical importance, these phenomena present exciting examples of pattern formation and collective cell behavior in intrinsically non-equilibrium systems [3]. [4pt] [1] A. M. Stein et al, Biophys. J., 92, 356 (2007). [0pt] [2] E. Khain et al, EPL 88, 28006 (2009). [0pt] [3] E. Khain et al, Phys. Rev. E. 83, 031920 (2011).

Tropical forests are non-equilibrium ecosystems governed by interspecific competition based on universal 1/6 niche width.

PubMed

Fort, Hugo; Inchausti, Pablo

2013-01-01

Tropical forests are mega-diverse ecosystems that display complex and non-equilibrium dynamics. However, theoretical approaches have largely focused on explaining steady-state behaviour and fitting snapshots of data. Here we show that local and niche interspecific competition can realistically and parsimoniously explain the observed non-equilibrium regime of permanent plots of nine tropical forests, in eight different countries. Our spatially-explicit model, besides predicting with accuracy the main biodiversity metrics for these plots, can also reproduce their dynamics. A central finding is that tropical tree species have a universal niche width of approximately 1/6 of the niche axis that echoes the observed widespread convergence in their functional traits enabling them to exploit similar resources and to coexist despite of having large niche overlap. This niche width yields an average ratio of 0.25 between interspecific and intraspecific competition that corresponds to an intermediate value between the extreme claims of the neutral model and the classical niche-based model of community assembly (where interspecific competition is dominant). In addition, our model can explain and yield observed spatial patterns that classical niche-based and neutral theories cannot.

Protein determination by microchip capillary electrophoresis using an asymmetric squarylium dye: noncovalent labeling and nonequilibrium measurement of association constants.

PubMed

Sloat, Amy L; Roper, Michael G; Lin, Xiuli; Ferrance, Jerome P; Landers, James P; Colyer, Christa L

2008-08-01

In response to a growing interest in the use of smaller, faster microchip (mu-chip) methods for the separation of proteins, advancements are proposed that employ the asymmetric squarylium dye Red-1c as a noncovalent label in mu-chip CE separations. This work compares on-column and precolumn labeling methods for the proteins BSA, beta-lactoglobulin B (beta-LB), and alpha-lactalbumin (alpha-LA). Nonequilibrium CE of equilibrium mixtures (NECEEM) represents an efficient method to determine equilibrium parameters associated with the formation of intermolecular complexes, such as those formed between the dye and proteins in this work, and it allows for the use of weak affinity probes in protein quantitation. In particular, nonequilibrium methods employing both mu-chip and conventional CE systems were implemented to determine association constants governing the formation of noncovalent complexes of the red luminescent squarylium dye Red-1c with BSA and beta-LB. By our mu-chip NECEEM method, the association constants K(assoc) for beta-LB and BSA complexes with Red-1c were found to be 3.53 x 10(3) and 1.65 x 10(5) M(-1), respectively, whereas association constants found by our conventional CE-LIF NECEEM method for these same protein-dye systems were some ten times higher. Despite discrepancies between the two methods, both confirmed the preferential interaction of Red-1c with BSA. In addition, the effect of protein concentration on measured association constant was assessed by conventional CE methods. Although a small decrease in K(assoc) was observed with the increase in protein concentration, our studies indicate that absolute protein concentration may affect the equilibrium determination less than the relative concentration of protein-to-dye.

Nonequilibrium Thermodynamics of Hydrate Growth on a Gas-Liquid Interface

NASA Astrophysics Data System (ADS)

Fu, Xiaojing; Cueto-Felgueroso, Luis; Juanes, Ruben

2018-04-01

We develop a continuum-scale phase-field model to study gas-liquid-hydrate systems far from thermodynamic equilibrium. We design a Gibbs free energy functional for methane-water mixtures that recovers the isobaric temperature-composition phase diagram under thermodynamic equilibrium conditions. The proposed free energy is incorporated into a phase-field model to study the dynamics of hydrate formation on a gas-liquid interface. We elucidate the role of initial aqueous concentration in determining the direction of hydrate growth at the interface, in agreement with experimental observations. Our model also reveals two stages of hydrate growth at an interface—controlled by a crossover in how methane is supplied from the gas and liquid phases—which could explain the persistence of gas conduits in hydrate-bearing sediments and other nonequilibrium phenomena commonly observed in natural methane hydrate systems.

Formation of Minor Phases in a Nickel-Based Disk Superalloy

NASA Technical Reports Server (NTRS)

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

2012-01-01

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

Nonequilibrium Thermodynamics of Hydrate Growth on a Gas-Liquid Interface.

PubMed

Fu, Xiaojing; Cueto-Felgueroso, Luis; Juanes, Ruben

2018-04-06

We develop a continuum-scale phase-field model to study gas-liquid-hydrate systems far from thermodynamic equilibrium. We design a Gibbs free energy functional for methane-water mixtures that recovers the isobaric temperature-composition phase diagram under thermodynamic equilibrium conditions. The proposed free energy is incorporated into a phase-field model to study the dynamics of hydrate formation on a gas-liquid interface. We elucidate the role of initial aqueous concentration in determining the direction of hydrate growth at the interface, in agreement with experimental observations. Our model also reveals two stages of hydrate growth at an interface-controlled by a crossover in how methane is supplied from the gas and liquid phases-which could explain the persistence of gas conduits in hydrate-bearing sediments and other nonequilibrium phenomena commonly observed in natural methane hydrate systems.

The Abundance of Molecular Hydrogen and Its Correlation with Midplane Pressure in Galaxies: Non-equilibrium, Turbulent, Chemical Models

NASA Astrophysics Data System (ADS)

Mac Low, Mordecai-Mark; Glover, Simon C. O.

2012-02-01

Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including simplified treatments of non-equilibrium chemistry and the propagation of dissociating radiation, to follow the formation of H2 from cold atomic gas. The formation timescale for H2 is sufficiently long that equilibrium is not reached within the 20-30 Myr lifetimes of molecular clouds. The equilibrium balance between radiative dissociation and H2 formation on dust grains fails to predict the time-dependent molecular fractions we find. A simple, time-dependent model of H2 formation can reproduce the gross behavior, although turbulent density perturbations increase molecular fractions by a factor of few above it. In contradiction to equilibrium models, radiative dissociation of molecules plays little role in our model for diffuse radiation fields with strengths less than 10 times that of the solar neighborhood, because of the effective self-shielding of H2. The observed correlation of R mol with pressure corresponds to a correlation with local gas density if the effective temperature in the cold neutral medium of galactic disks is roughly constant. We indeed find such a correlation of R mol with density. If we examine the value of R mol in our local models after a free-fall time at their average density, as expected for models of molecular cloud formation by large-scale gravitational instability, our models reproduce the observed correlation over more than an order-of-magnitude range in density.

Microscale Mechanics of Actin Networks During Dynamic Assembly and Dissociation

NASA Astrophysics Data System (ADS)

Gurmessa, Bekele; Robertson-Anderson, Rae; Ross, Jennifer; Nguyen, Dan; Saleh, Omar

Actin is one of the key components of the cytoskeleton, enabling cells to move and divide while maintaining shape by dynamic polymerization, dissociation and crosslinking. Actin polymerization and network formation is driven by ATP hydrolysis and varies depending on the concentrations of actin monomers and crosslinking proteins. The viscoelastic properties of steady-state actin networks have been well-characterized, yet the mechanical properties of these non-equilibrium systems during dynamic assembly and disassembly remain to be understood. We use semipermeable microfluidic devices to induce in situ dissolution and re-polymerization of entangled and crosslinked actin networks, by varying ATP concentrations in real-time, while measuring the mechanical properties during disassembly and re-assembly. We use optical tweezers to sinusoidally oscillate embedded microspheres and measure the resulting force at set time-intervals and in different regions of the network during cyclic assembly/disassembly. We determine the time-dependent viscoelastic properties of non-equilibrium network intermediates and the reproducibility and homogeneity of network formation and dissolution. Results inform the role that cytoskeleton reorganization plays in the dynamic multifunctional mechanics of cells. NSF CAREER Award (DMR-1255446) and a Scialog Collaborative Innovation Award funded by Research Corporation for Scientific Advancement (Grant No. 24192).

HCN production from impact ejecta on the early Earth

NASA Astrophysics Data System (ADS)

Parkos, Devon; Pikus, Aaron; Alexeenko, Alina; Melosh, H. J.

2016-11-01

Major impact events have drastically altered the evolution of life on Earth. The reentry of ejecta formed from these events can trigger widespread chemical changes to the atmosphere on a global scale. This mechanism was proposed as a source of HCN during the Late Heavy Bombardment (LHB), 4.1 to 3.8 billion years ago. Significant concentrations of HCN in surface water could directly lead to adenine formation, a precursor for RNA. This work uses the Direct Simulation Monte Carlo (DSMC) method to examine the production of CN and HCN due to the reentry of impact ejecta. We use the Statistical Modeling in Low-Density Environment (SMILE) code, which utilizes the Total Collisional Energy (TCE) model for reactions. The collisions are described by the Variable Soft Sphere (VSS) and Larsen-Borgnakke (LB) models. We compare this nonequilibrium production to equilibrium concentrations from bulk atmospheric heating. The equilibrium HCN yield for a 1023 J impact is 7.0×104 moles, corresponding to a 2.5×1014 molecules per m2 surface deposition. We find that additional CN and HCN is produced under thermochemical nonequilibrium, particularly at higher altitudes. The total nonequilibrium yield for a 1023 J impact is 1.2×106 moles of HCN, a value 17 times the equilibrium result. This corresponds to a surface deposition of 1.4×1015 molecules per m2. This increase in production indicates that thermochemical nonequilibrium effects play a strong role in HCN from impact ejecta, and must be considered when investigating impacts as a plausible mechanism for significant adenine production during the LHB.

Transition of spiral calcium waves between multiple stable patterns can be triggered by a single calcium spark in a fire-diffuse-fire model

PubMed Central

Tang, Ai-Hui; Wang, Shi-Qiang

2009-01-01

Spiral patterns have been found in various nonequilibrium systems. The Ca2+-induced Ca2+ release system in single cardiac cells is unique for highly discrete reaction elements, each giving rise to a Ca2+ spark upon excitation. We imaged the spiral Ca2+ waves in isolated cardiac cells and numerically studied the effect of system excitability on spiral patterns using a two-dimensional fire-diffuse-fire model. We found that under certain conditions, the system was able to display multiple stable patterns of spiral waves, each exhibiting different periods and distinct routines of spiral tips. Transition between these different patterns could be triggered by an internal fluctuation in the form of a single Ca2+ spark. PMID:19792039

Transition of spiral calcium waves between multiple stable patterns can be triggered by a single calcium spark in a fire-diffuse-fire model.

PubMed

Tang, Ai-Hui; Wang, Shi-Qiang

2009-09-01

Spiral patterns have been found in various nonequilibrium systems. The Ca(2+)-induced Ca(2+) release system in single cardiac cells is unique for highly discrete reaction elements, each giving rise to a Ca(2+) spark upon excitation. We imaged the spiral Ca(2+) waves in isolated cardiac cells and numerically studied the effect of system excitability on spiral patterns using a two-dimensional fire-diffuse-fire model. We found that under certain conditions, the system was able to display multiple stable patterns of spiral waves, each exhibiting different periods and distinct routines of spiral tips. Transition between these different patterns could be triggered by an internal fluctuation in the form of a single Ca(2+) spark.

Effects of Excess Carriers on Charged Defect Concentrations in Wide Bandgap Semiconductors

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

Alberi, Kirstin M; Scarpulla, Michael A.

Unintentional doping and doping limits in semiconductors are typically caused by compensating defects with low formation energies. Since the formation enthalpy of a charged defect depends linearly on the Fermi level, doping limits can be especially pronounced in wide bandgap semiconductors where the Fermi level can vary substantially. Introduction of non-equilibrium carrier concentrations during growth or processing alters the chemical potentials of band carriers and allows populations of charged defects to be modified in ways impossible at thermal equilibrium. We demonstrate that in the presence of excess carriers, the rates of carrier capture and emission involving a defect charge transitionmore » level determine the admixture of electron and hole quasi-Fermi levels involved in the formation enthalpy of non-zero charge defect states. To understand the range of possible responses, we investigate the behavior of a single donor-like defect as functions of extrinsic doping and charge transition level energy. We find that that excess carriers will increase the formation enthalpy of compensating defects for most values of the charge transition level in the bandgap. Thus, it may be possible to use non-equilibrium carrier concentrations to overcome limitations on doping imposed by native defects. Cases also exist in which the concentration of defects with the same charge polarity as the majority dopant is either left unchanged or actually increases. This surprising effect arises when emission rates are suppressed relative to the capture rates and is most pronounced in wide bandgap semiconductors. We provide guidelines for carrying out experimental tests of this model.« less

Effects of excess carriers on charged defect concentrations in wide bandgap semiconductors

NASA Astrophysics Data System (ADS)

Alberi, Kirstin; Scarpulla, Michael A.

2018-05-01

Unintentional doping and doping limits in semiconductors are typically caused by compensating defects with low formation energies. Since the formation enthalpy of a charged defect depends linearly on the Fermi level, doping limits can be especially pronounced in wide bandgap semiconductors where the Fermi level can vary substantially. Introduction of non-equilibrium carrier concentrations during growth or processing alters the chemical potentials of band carriers and allows populations of charged defects to be modified in ways impossible at thermal equilibrium. We demonstrate that in the presence of excess carriers, the rates of carrier capture and emission involving a defect charge transition level determine the admixture of electron and hole quasi-Fermi levels involved in the formation enthalpy of non-zero charge defect states. To understand the range of possible responses, we investigate the behavior of a single donor-like defect as functions of extrinsic doping and charge transition level energy. We find that that excess carriers will increase the formation enthalpy of compensating defects for most values of the charge transition level in the bandgap. Thus, it may be possible to use non-equilibrium carrier concentrations to overcome limitations on doping imposed by native defects. Cases also exist in which the concentration of defects with the same charge polarity as the majority dopant is either left unchanged or actually increases. This surprising effect arises when emission rates are suppressed relative to the capture rates and is most pronounced in wide bandgap semiconductors. We provide guidelines for carrying out experimental tests of this model.

Application of a random walk model to geographic distributions of animal mitochondrial DNA variation.

PubMed

Neigel, J E; Avise, J C

1993-12-01

In rapidly evolving molecules, such as animal mitochondrial DNA, mutations that delineate specific lineages may not be dispersed at sufficient rates to attain an equilibrium between genetic drift and gene flow. Here we predict conditions that lead to nonequilibrium geographic distributions of mtDNA lineages, test the robustness of these predictions and examine mtDNA data sets for consistency with our model. Under a simple isolation by distance model, the variance of an mtDNA lineage's geographic distribution is expected be proportional to its age. Simulation results indicated that this relationship is fairly robust. Analysis of mtDNA data from natural populations revealed three qualitative distributional patterns: (1) significant departure of lineage structure from equilibrium geographic distributions, a pattern exhibited in three rodent species with limited dispersal; (2) nonsignificant departure from equilibrium expectations, exhibited by two avian and two marine fish species with potentials for relatively long-distance dispersal; and (3) a progression from nonequilibrium distributions for younger lineages to equilibrium distributions for older lineages, a condition displayed by one surveyed avian species. These results demonstrate the advantages of considering mutation and genealogy in the interpretation of mtDNA geographic variation.

State-to-state modeling of non-equilibrium air nozzle flows

NASA Astrophysics Data System (ADS)

Nagnibeda, E.; Papina, K.; Kunova, O.

2018-05-01

One-dimensional non-equilibrium air flows in nozzles are studied on the basis of the state-to-state description of vibrational-chemical kinetics. Five-component mixture N2/O2/NO/N/O is considered taking into account Zeldovich exchange reactions of NO formation, dissociation, recombination and vibrational energy transitions. The equations for vibrational and chem-ical kinetics in a flow are coupled to the conservation equations of momentum and total energy and solved numerically for different conditions in a nozzle throat. The vibrational distributions of nitrogen and oxygen molecules, number densities of species as well as the gas temperature and flow velocity along a nozzle axis are analysed using the detailed state-to-state flow description and in the frame of the simplified one-temperature thermal equilibrium kinetic model. The comparison of the results showed the influence of non-equilibrium kinetics on macroscopic nozzle flow parameters. In the state-to-state approach, non-Boltzmann vibrational dis-tributions of N2 and O2 molecules with a plateau part at intermediate levels are found. The results are found with the use of the complete and simplified schemes of reactions and the impact of exchange reactions, dissociation and recombination on variation of vibrational level populations, mixture composition, gas velocity and temperature along a nozzle axis is shown.

Atomistic observation and simulation analysis of spatio-temporal fluctuations during radiation-induced amorphization.

PubMed

Watanabe, Seiichi; Hoshino, Misaki; Koike, Takuto; Suda, Takanori; Ohnuki, Soumei; Takahashi, Heishichirou; Lam, Nighi Q

2003-01-01

We performed a dynamical-atomistic study of radiation-induced amorphization in the NiTi intermetallic compound using in situ high-resolution high-voltage electron microscopy and molecular dynamics simulations in connection with image simulation. Spatio-temporal fluctuations as non-equilibrium fluctuations in an energy-dissipative system, due to transient atom-cluster formation during amorphization, were revealed by the present spatial autocorrelation analysis.

Non-equilibrium price theories

NASA Astrophysics Data System (ADS)

Helbing, Dirk; Kern, Daniel

2000-11-01

We propose two theories for the formation of stock prices under the condition that the number of available stocks is fixed. Both theories consider the balance equations for cash and several kinds of stocks. They also take into account interest rates, dividends, and transaction costs. The proposed theories have the advantage that they do not require iterative procedures to determine the price, which would be inefficient for simulations with many agents.

Non-equilibrium dissipative supramolecular materials with a tunable lifetime

NASA Astrophysics Data System (ADS)

Tena-Solsona, Marta; Rieß, Benedikt; Grötsch, Raphael K.; Löhrer, Franziska C.; Wanzke, Caren; Käsdorf, Benjamin; Bausch, Andreas R.; Müller-Buschbaum, Peter; Lieleg, Oliver; Boekhoven, Job

2017-07-01

Many biological materials exist in non-equilibrium states driven by the irreversible consumption of high-energy molecules like ATP or GTP. These energy-dissipating structures are governed by kinetics and are thus endowed with unique properties including spatiotemporal control over their presence. Here we show man-made equivalents of materials driven by the consumption of high-energy molecules and explore their unique properties. A chemical reaction network converts dicarboxylates into metastable anhydrides driven by the irreversible consumption of carbodiimide fuels. The anhydrides hydrolyse rapidly to the original dicarboxylates and are designed to assemble into hydrophobic colloids, hydrogels or inks. The spatiotemporal control over the formation and degradation of materials allows for the development of colloids that release hydrophobic contents in a predictable fashion, temporary self-erasing inks and transient hydrogels. Moreover, we show that each material can be re-used for several cycles.

Theory and Modeling of Liquid Explosive Detonation

NASA Astrophysics Data System (ADS)

Tarver, Craig M.; Urtiew, Paul A.

2010-10-01

The current understanding of the detonation reaction zones of liquid explosives is discussed in this article. The physical and chemical processes that precede and follow exothermic chemical reaction within the detonation reaction zone are discussed within the framework of the nonequilibrium Zeldovich-von Neumann-Doring (NEZND) theory of self-sustaining detonation. Nonequilibrium chemical and physical processes cause finite time duration induction zones before exothermic chemical energy release occurs. This separation between the leading shock wave front and the chemical energy release needed to sustain it results in shock wave amplification and the subsequent formation of complex three-dimensional cellular structures in all liquid detonation waves. To develop a practical Zeldovich-von Neumann-Doring (ZND) reactive flow model for liquid detonation, experimental data on reaction zone structure, confined failure diameter, unconfined failure diameter, and failure wave velocity in the Dremin-Trofimov test for detonating nitromethane are calculated using the ignition and growth reactive flow model.

Non-equilibrium dissipative supramolecular materials with a tunable lifetime

PubMed Central

Tena-Solsona, Marta; Rieß, Benedikt; Grötsch, Raphael K.; Löhrer, Franziska C.; Wanzke, Caren; Käsdorf, Benjamin; Bausch, Andreas R.; Müller-Buschbaum, Peter; Lieleg, Oliver; Boekhoven, Job

2017-01-01

Many biological materials exist in non-equilibrium states driven by the irreversible consumption of high-energy molecules like ATP or GTP. These energy-dissipating structures are governed by kinetics and are thus endowed with unique properties including spatiotemporal control over their presence. Here we show man-made equivalents of materials driven by the consumption of high-energy molecules and explore their unique properties. A chemical reaction network converts dicarboxylates into metastable anhydrides driven by the irreversible consumption of carbodiimide fuels. The anhydrides hydrolyse rapidly to the original dicarboxylates and are designed to assemble into hydrophobic colloids, hydrogels or inks. The spatiotemporal control over the formation and degradation of materials allows for the development of colloids that release hydrophobic contents in a predictable fashion, temporary self-erasing inks and transient hydrogels. Moreover, we show that each material can be re-used for several cycles. PMID:28719591

Magnetofermionic condensate in two dimensions

PubMed Central

Kulik, L. V.; Zhuravlev, A. S.; Dickmann, S.; Gorbunov, A. V.; Timofeev, V. B.; Kukushkin, I. V.; Schmult, S.

2016-01-01

Coherent condensate states of particles obeying either Bose or Fermi statistics are in the focus of interest in modern physics. Here we report on condensation of collective excitations with Bose statistics, cyclotron magnetoexcitons, in a high-mobility two-dimensional electron system in a magnetic field. At low temperatures, the dense non-equilibrium ensemble of long-lived triplet magnetoexcitons exhibits both a drastic reduction in the viscosity and a steep enhancement in the response to the external electromagnetic field. The observed effects are related to formation of a super-absorbing state interacting coherently with the electromagnetic field. Simultaneously, the electrons below the Fermi level form a super-emitting state. The effects are explicable from the viewpoint of a coherent condensate phase in a non-equilibrium system of two-dimensional fermions with a fully quantized energy spectrum. The condensation occurs in the space of vectors of magnetic translations, a property providing a completely new landscape for future physical investigations. PMID:27848969

Dynamo onset as a first-order transition: lessons from a shell model for magnetohydrodynamics.

PubMed

Sahoo, Ganapati; Mitra, Dhrubaditya; Pandit, Rahul

2010-03-01

We carry out systematic and high-resolution studies of dynamo action in a shell model for magnetohydrodynamic (MHD) turbulence over wide ranges of the magnetic Prandtl number PrM and the magnetic Reynolds number ReM. Our study suggests that it is natural to think of dynamo onset as a nonequilibrium first-order phase transition between two different turbulent, but statistically steady, states. The ratio of the magnetic and kinetic energies is a convenient order parameter for this transition. By using this order parameter, we obtain the stability diagram (or nonequilibrium phase diagram) for dynamo formation in our MHD shell model in the (PrM-1,ReM) plane. The dynamo boundary, which separates dynamo and no-dynamo regions, appears to have a fractal character. We obtain a hysteretic behavior of the order parameter across this boundary and suggestions of nucleation-type phenomena.

Heating of the corona by magnetic singularities

NASA Technical Reports Server (NTRS)

Antiochos, Spiro K.

1990-01-01

Theoretical models of current-sheet formation and magnetic heating in the solar corona are examined analytically. The role of photospheric connectivity in determining the topology of the coronal magnetic field and its equilibrium properties is explored; nonequilibrium models of current-sheet formation (assuming an initially well connected field) are described; and particular attention is given to models with discontinuous connectivity, where magnetic singularities arise from smooth footpoint motions. It is shown that current sheets arise from connectivities in which the photospheric flux structure is complex, with three or more polarity regions and a magnetic null point within the corona.

Dust-forming molecules in VY Canis Majoris (and Betelgeuse)

NASA Astrophysics Data System (ADS)

Kamiński, T.; Gottlieb, C. A.; Schmidt, M. R.; Patel, N. A.; Young, K. H.; Menten, K. M.; Brünken, S.; Müller, H. S. P.; Winters, J. M.; McCarthy, M. C.

2013-05-01

The formation of inorganic dust in circumstellar environments of evolved stars is poorly understood. Spectra of molecules thought to be most important for the nucleation, i.e. AlO, TiO, and TiO2, have been recently detected in the red supergiant VY CMa. These molecules are effectively formed in VY CMa and the observations suggest that non-equilibrium chemistry must be involved in their formation and nucleation into dust. In addition to exploring the recent observations of VY CMa, we briefly discuss the possibility of detecting these molecules in the "dust-poor" circumstellar environment of Betelgeuse.

Kinetic trapping through coalescence and the formation of patterned Ag-Cu nanoparticles

NASA Astrophysics Data System (ADS)

Grammatikopoulos, Panagiotis; Kioseoglou, Joseph; Galea, Antony; Vernieres, Jerome; Benelmekki, Maria; Diaz, Rosa E.; Sowwan, Mukhles

2016-05-01

In recent years, due to its inherent flexibility, magnetron-sputtering has been widely used to synthesise bi-metallic nanoparticles (NPs) via subsequent inert-gas cooling and gas-phase condensation of the sputtered atomic vapour. Utilising two separate sputter targets allows for good control over composition. Simultaneously, it involves fast kinetics and non-equilibrium processes, which can trap the nascent NPs into metastable configurations. In this study, we observed such configurations in immiscible, bi-metallic Ag-Cu NPs by scanning transmission electron microscopy (S/TEM) and electron energy-loss spectroscopy (EELS), and noticed a marked difference in the shape of NPs belonging to Ag- and Cu-rich samples. We explained the formation of Janus or Ag@Cu core/shell metastable structures on the grounds of in-flight mixed NP coalescence. We utilised molecular dynamics (MD) and Monte Carlo (MC) computer simulations to demonstrate that such configurations cannot occur as a result of nanoalloy segregation. Instead, sintering at relatively low temperatures can give rise to metastable structures, which eventually can be stabilised by subsequent quenching. Furthermore, we compared the heteroepitaxial diffusivities along various surfaces of both Ag and Cu NPs, and emphasised the differences between the sintering mechanisms of Ag- and Cu-rich NP compositions: small Cu NPs deform as coherent objects on large Ag NPs, whereas small Ag NPs dissolve into large Cu NPs, with their atoms diffusing along specific directions. Taking advantage of this observation, we propose controlled NP coalescence as a method to engineer mixed NPs of a unique, patterned core@partial-shell structure, which we refer to as a ``glass-float'' (ukidama) structure.In recent years, due to its inherent flexibility, magnetron-sputtering has been widely used to synthesise bi-metallic nanoparticles (NPs) via subsequent inert-gas cooling and gas-phase condensation of the sputtered atomic vapour. Utilising two separate sputter targets allows for good control over composition. Simultaneously, it involves fast kinetics and non-equilibrium processes, which can trap the nascent NPs into metastable configurations. In this study, we observed such configurations in immiscible, bi-metallic Ag-Cu NPs by scanning transmission electron microscopy (S/TEM) and electron energy-loss spectroscopy (EELS), and noticed a marked difference in the shape of NPs belonging to Ag- and Cu-rich samples. We explained the formation of Janus or Ag@Cu core/shell metastable structures on the grounds of in-flight mixed NP coalescence. We utilised molecular dynamics (MD) and Monte Carlo (MC) computer simulations to demonstrate that such configurations cannot occur as a result of nanoalloy segregation. Instead, sintering at relatively low temperatures can give rise to metastable structures, which eventually can be stabilised by subsequent quenching. Furthermore, we compared the heteroepitaxial diffusivities along various surfaces of both Ag and Cu NPs, and emphasised the differences between the sintering mechanisms of Ag- and Cu-rich NP compositions: small Cu NPs deform as coherent objects on large Ag NPs, whereas small Ag NPs dissolve into large Cu NPs, with their atoms diffusing along specific directions. Taking advantage of this observation, we propose controlled NP coalescence as a method to engineer mixed NPs of a unique, patterned core@partial-shell structure, which we refer to as a ``glass-float'' (ukidama) structure. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr08256k

A numerical study of EGS heat extraction process based on a thermal non-equilibrium model for heat transfer in subsurface porous heat reservoir

NASA Astrophysics Data System (ADS)

Chen, Jiliang; Jiang, Fangming

2016-02-01

With a previously developed numerical model, we perform a detailed study of the heat extraction process in enhanced or engineered geothermal system (EGS). This model takes the EGS subsurface heat reservoir as an equivalent porous medium while it considers local thermal non-equilibrium between the rock matrix and the fluid flowing in the fractured rock mass. The application of local thermal non-equilibrium model highlights the temperature-difference heat exchange process occurring in EGS reservoirs, enabling a better understanding of the involved heat extraction process. The simulation results unravel the mechanism of preferential flow or short-circuit flow forming in homogeneously fractured reservoirs of different permeability values. EGS performance, e.g. production temperature and lifetime, is found to be tightly related to the flow pattern in the reservoir. Thermal compensation from rocks surrounding the reservoir contributes little heat to the heat transmission fluid if the operation time of an EGS is shorter than 15 years. We find as well the local thermal equilibrium model generally overestimates EGS performance and for an EGS with better heat exchange conditions in the heat reservoir, the heat extraction process acts more like the local thermal equilibrium process.

Modeling of thermalization phenomena in coaxial plasma accelerators

NASA Astrophysics Data System (ADS)

Subramaniam, Vivek; Panneerchelvam, Premkumar; Raja, Laxminarayan L.

2018-05-01

Coaxial plasma accelerators are electromagnetic acceleration devices that employ a self-induced Lorentz force to produce collimated plasma jets with velocities ~50 km s‑1. The accelerator operation is characterized by the formation of an ionization/thermalization zone near gas inlet of the device that continually processes the incoming neutral gas into a highly ionized thermal plasma. In this paper, we present a 1D non-equilibrium plasma model to resolve the plasma formation and the electron-heavy species thermalization phenomena that take place in the thermalization zone. The non-equilibrium model is based on a self-consistent multi-species continuum description of the plasma with finite-rate chemistry. The thermalization zone is modelled by tracking a 1D gas-bit as it convects down the device with an initial gas pressure of 1 atm. The thermalization process occurs in two stages. The first is a plasma production stage, associated with a rapid increase in the charged species number densities facilitated by cathode surface electron emission and volumetric production processes. The production stage results in the formation of a two-temperature plasma with electron energies of ~2.5 eV in a low temperature background gas of ~300 K. The second, a temperature equilibration stage, is characterized by the energy transfer between the electrons and heavy species. The characteristic length scale for thermalization is found to be comparable to axial length of the accelerator thus putting into question the equilibrium magnetohydrodynamics assumption used in modeling coaxial accelerators.

Noise Properties of Rectifying Nanopores

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

Powell, M R; Sa, N; Davenport, M

2011-02-18

Ion currents through three types of rectifying nanoporous structures are studied and compared for the first time: conically shaped polymer nanopores, glass nanopipettes, and silicon nitride nanopores. Time signals of ion currents are analyzed by power spectrum. We focus on the low-frequency range where the power spectrum magnitude scales with frequency, f, as 1/f. Glass nanopipettes and polymer nanopores exhibit non-equilibrium 1/f noise, thus the normalized power spectrum depends on the voltage polarity and magnitude. In contrast, 1/f noise in rectifying silicon nitride nanopores is of equilibrium character. Various mechanisms underlying the voltage-dependent 1/f noise are explored and discussed, includingmore » intrinsic pore wall dynamics, and formation of vortices and non-linear flow patterns in the pore. Experimental data are supported by modeling of ion currents based on the coupled Poisson-Nernst-Planck and Navier Stokes equations. We conclude that the voltage-dependent 1/f noise observed in polymer and glass asymmetric nanopores might result from high and asymmetric electric fields inducing secondary effects in the pore such as enhanced water dissociation.« less

Natural convection of a two-dimensional Boussinesq fluid does not maximize entropy production.

PubMed

Bartlett, Stuart; Bullock, Seth

2014-08-01

Rayleigh-Bénard convection is a canonical example of spontaneous pattern formation in a nonequilibrium system. It has been the subject of considerable theoretical and experimental study, primarily for systems with constant (temperature or heat flux) boundary conditions. In this investigation, we have explored the behavior of a convecting fluid system with negative feedback boundary conditions. At the upper and lower system boundaries, the inward heat flux is defined such that it is a decreasing function of the boundary temperature. Thus the system's heat transport is not constrained in the same manner that it is in the constant temperature or constant flux cases. It has been suggested that the entropy production rate (which has a characteristic peak at intermediate heat flux values) might apply as a selection rule for such a system. In this work, we demonstrate with Lattice Boltzmann simulations that entropy production maximization does not dictate the steady state of this system, despite its success in other, somewhat similar scenarios. Instead, we will show that the same scaling law of dimensionless variables found for constant boundary conditions also applies to this system.

Biogeography of Puerto Rican ants: a non-equilibrium case?

Treesearch

J.A. Torres; R.R. Snelling

1997-01-01

Ants were studied on Puerto Rico and 44 islands surrounding Puerto Rico. Habitat diversity was the best predictor of the number of species per island and the distributions of species followed a nested subset pattern. The number of extinctions per island was low, approximately 1 to 2 extinctions per island in a period of 18 years, and the rates of colonization seem to...

Where Are the Baryons? III. Nonequilibrium Effects and Observables

NASA Astrophysics Data System (ADS)

Cen, Renyue; Fang, Taotao

2006-10-01

A significant fraction (40%-50%) of baryons at the present epoch are predicted to be shock-heated to the warm-hot intergalactic medium (WHIM) by our previous numerical simulations. Here we recompute the evolution of the WHIM with several major improvements: (1) galactic superwind feedback processes from galaxy and star formation are explicitly included; (2) major metal species (O V to O IX) are computed explicitly in a nonequilibrium way; and (3) mass and spatial dynamic ranges are larger by factors of 8 and 2, respectively, than in our previous simulations. We find the following: (1) Nonequilibrium calculations produce significantly different results than do ionization equilibrium calculations. (2) The abundance of O VI absorption lines based on nonequilibrium simulations with galactic superwinds is in remarkably good agreement with the latest observations, strongly validating our model, while the predicted abundances for O VII and O VIII absorption lines appear to be lower than the still very uncertain observations. The expected abundances for O VI (as well as Lyα), O VII, and O VIII absorption systems are in the range 50-100 per unit redshift at equivalent width EW=1 km s-1, decreasing to 10-20 per unit redshift at EW=10 km s-1, to one to three lines for O VII and O VIII and negligible for O VI at EW>100 km s-1. (3) Emission lines, primarily O VI and Lyα in the UV and O VII and O VIII in soft X-rays, are potentially observable by future missions, and different lines provide complementary probes of the WHIM in the temperature-density-metallicity phase space. The number of emission lines per unit redshift that may be detectable by planned UV and soft X-ray missions are of order 0.1-1.

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

Surface morphology diagram for cylinder-forming block copolymer thin films.

PubMed

Zhang, Xiaohua; Berry, Brian C; Yager, Kevin G; Kim, Sangcheol; Jones, Ronald L; Satija, Sushil; Pickel, Deanna L; Douglas, Jack F; Karim, Alamgir

2008-11-25

We investigate the effect of the ordering temperature (T) and film thickness (h(f)) on the surface morphology of flow-coated block copolymer (BCP) films of asymmetric poly(styrene-block-methyl methacrylate). Morphology transitions observed on the ordered film surface by atomic force microscopy (AFM) are associated with a perpendicular to a parallel cylinder BCP microphase orientation transition with respect to the substrate with increasing h(f). "Hybrid" surface patterns for intermediate h(f) between these limiting morphologies are correspondingly interpreted by a coexistence of these two BCP microphase orientations so that two "transitional" h(f) exist for each T. This explanation of our surface patterns is supported by both neutron reflectivity and rotational SANS measurements. The transitional h(f) values as a function of T define upper and lower surface morphology transition lines, h(fu) (T) and h(fl) (T), respectively, and a surface morphology diagram that should be useful in materials fabrication. Surprisingly, the BCP film surface morphology depends on the method of film formation (flow-coated versus spun-cast films) so that nonequilibrium effects are evidently operative. This morphological variability is attributed primarily to the trapping of residual solvent (toluene) within the film (quantified by neutron reflectivity) due to film vitrification while drying. This effect has significant implications for controlling film structure in nanomanufacturing applications based on BCP templates.

The evolution of structural and chemical heterogeneity during rapid solidification at gas atomization

NASA Astrophysics Data System (ADS)

Golod, V. M.; Sufiiarov, V. Sh

2017-04-01

Gas atomization is a high-performance process for manufacturing superfine metal powders. Formation of the powder particles takes place primarily through the fragmentation of alloy melt flow with high-pressure inert gas, which leads to the formation of non-uniform sized micron-scale particles and subsequent their rapid solidification due to heat exchange with gas environment. The article presents results of computer modeling of crystallization process, simulation and experimental studies of the cellular-dendrite structure formation and microsegregation in different size particles. It presents results of adaptation of the approach for local nonequilibrium solidification to conditions of crystallization at gas atomization, detected border values of the particle size at which it is possible a manifestation of diffusionless crystallization.

Computational Thermodynamics Characterization of 7075, 7039, and 7020 Aluminum Alloys Using JMatPro

DTIC Science & Technology

2011-09-01

parameters of temperature and time may be selected to simulate effects on microstructure during annealing , solution treating, quenching, and tempering...nucleation may be taken into account by use of a wetting angle function. Activation energy may be taken into account for rapidly quenched alloys...the stable forms of precipitates that result from solutionizing, annealing or intermediate heat treatment, and phase formation during nonequilibrium

Nonequilibrium Phase Transitions and a Nonequilibrium Critical Point from Anti-de Sitter Space and Conformal Field Theory Correspondence

NASA Astrophysics Data System (ADS)

Nakamura, Shin

2012-09-01

We find novel phase transitions and critical phenomena that occur only outside the linear-response regime of current-driven nonequilibrium states. We consider the strongly interacting (3+1)-dimensional N=4 large-Nc SU(Nc) supersymmetric Yang-Mills theory with a single flavor of fundamental N=2 hypermultiplet as a microscopic theory. We compute its nonlinear nonballistic quark-charge conductivity by using the AdS/CFT correspondence. We find that the system exhibits a novel nonequilibrium first-order phase transition where the conductivity jumps and the sign of the differential conductivity flips at finite current density. A nonequilibrium critical point is discovered at the end point of the first-order regime. We propose a nonequilibrium steady-state analogue of thermodynamic potential in terms of the gravity-dual theory in order to define the transition point. Nonequilibrium analogues of critical exponents are proposed as well. The critical behavior of the conductivity is numerically confirmed on the basis of these proposals. The present work provides a new example of nonequilibrium phase transitions and nonequilibrium critical points.

Elastic strain relaxation in interfacial dislocation patterns: II. From long- and short-range interactions to local reactions

NASA Astrophysics Data System (ADS)

Vattré, A.

2017-08-01

The long- and short-range interactions as well as planar reactions between two infinitely periodic sets of crossing dislocations are investigated using anisotropic elasticity theory in face- (fcc) and body- (bcc) centered cubic materials. Two preliminary cases are proposed to examine the substantial changes in the elastic stress states and the corresponding strain energies due to a slight rearrangement in the internal dislocation geometries and characters. In general, significant differences and discrepancies resulting from the considered cubic crystal structure and the approximation of isotropic elasticity are exhibited. In a third scenario, special attention is paid to connecting specific internal dislocation structures from the previous cases with non-equilibrium configurations predicted by the quantized Frank-Bilby equation for the (111) fcc and (110) bcc twist grain boundaries. The present solutions lead to the formation of energetically favorable dislocation junctions with non-randomly strain-relaxed configurations of lower energy. In particular, the local dislocation interactions and reactions form equilibrium hexagonal-shaped patterns with planar three-fold dislocation nodes without producing spurious far-field stresses.Numerical application results are presented from a selection of cubic metals including aluminum, copper, tantalum, and niobium. In contrast to the fcc materials, asymmetric dislocation nodes occur in the anisotropic bcc cases, within which the minimum-energy paths for predicting the fully strain-relaxed dislocation patterns depend on the Zener anisotropic factor with respect to unity. The associated changes in the dislocation structures as well as the removal of the elastic strain energy upon relaxations are quantified and also discussed.

Potential landscape and flux field theory for turbulence and nonequilibrium fluid systems

NASA Astrophysics Data System (ADS)

Wu, Wei; Zhang, Feng; Wang, Jin

2018-02-01

Turbulence is a paradigm for far-from-equilibrium systems without time reversal symmetry. To capture the nonequilibrium irreversible nature of turbulence and investigate its implications, we develop a potential landscape and flux field theory for turbulent flow and more general nonequilibrium fluid systems governed by stochastic Navier-Stokes equations. We find that equilibrium fluid systems with time reversibility are characterized by a detailed balance constraint that quantifies the detailed balance condition. In nonequilibrium fluid systems with nonequilibrium steady states, detailed balance breaking leads directly to a pair of interconnected consequences, namely, the non-Gaussian potential landscape and the irreversible probability flux, forming a 'nonequilibrium trinity'. The nonequilibrium trinity characterizes the nonequilibrium irreversible essence of fluid systems with intrinsic time irreversibility and is manifested in various aspects of these systems. The nonequilibrium stochastic dynamics of fluid systems including turbulence with detailed balance breaking is shown to be driven by both the non-Gaussian potential landscape gradient and the irreversible probability flux, together with the reversible convective force and the stochastic stirring force. We reveal an underlying connection of the energy flux essential for turbulence energy cascade to the irreversible probability flux and the non-Gaussian potential landscape generated by detailed balance breaking. Using the energy flux as a center of connection, we demonstrate that the four-fifths law in fully developed turbulence is a consequence and reflection of the nonequilibrium trinity. We also show how the nonequilibrium trinity can affect the scaling laws in turbulence.

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

Species Turnover through Time: Colonization and Extinction Dynamics across Metacommunities.

PubMed

Nuvoloni, Felipe Micali; Feres, Reinaldo José Fazzio; Gilbert, Benjamin

2016-06-01

Island biogeography and metacommunity theory often use equilibrium assumptions to predict local diversity, yet nonequilibrium dynamics are common in nature. In nonequilibrium communities, local diversity fluctuates through time as the relative importance of colonization and extinction change. Here, we test the prevalence and causes of nonequilibrium dynamics in metacommunities of mites associated with rubber trees distributed over large spatial (>1,000 km) and temporal (>30-60 generations) scales in Brazil. We measured colonization and extinction rates to test species turnover and nonequilibrium dynamics over a growing season. Mite metacommunities exhibited nonequilibrium dynamics for most months of the year, and these dynamics tracked climatic conditions. Monthly shifts in temperature of more than 1°C resulted in nonequilibrium dynamics, as did mean temperatures outside of two critical ranges. Nonequilibrium dynamics were caused by a change in colonization with temperature change and changes in both colonization and extinction with absolute temperature. Species turnover showed different trends; high relative humidity increased both colonization and extinction rates, increasing turnover but not nonequilibrium dynamics. Our study illustrates that testing nonequilibrium dynamics can provide new insights into the drivers of colonization, extinction, and diversity fluctuations in metacommunities.

Nonequilibrium Statistical Operator Method and Generalized Kinetic Equations

NASA Astrophysics Data System (ADS)

Kuzemsky, A. L.

2018-01-01

We consider some principal problems of nonequilibrium statistical thermodynamics in the framework of the Zubarev nonequilibrium statistical operator approach. We present a brief comparative analysis of some approaches to describing irreversible processes based on the concept of nonequilibrium Gibbs ensembles and their applicability to describing nonequilibrium processes. We discuss the derivation of generalized kinetic equations for a system in a heat bath. We obtain and analyze a damped Schrödinger-type equation for a dynamical system in a heat bath. We study the dynamical behavior of a particle in a medium taking the dissipation effects into account. We consider the scattering problem for neutrons in a nonequilibrium medium and derive a generalized Van Hove formula. We show that the nonequilibrium statistical operator method is an effective, convenient tool for describing irreversible processes in condensed matter.

The humpbacked species richness-curve: A contingent rule for community ecology

USGS Publications Warehouse

Graham, John H.; Duda, Jeffrey J.

2011-01-01

Functional relationships involving species richness may be unimodal, monotonically increasing, monotonically decreasing, bimodal, multimodal, U-shaped, or with no discernable pattern. The unimodal relationships are the most interesting because they suggest dynamic, nonequilibrium community processes. For that reason, they are also contentious. In this paper, we provide a wide-ranging review of the literature on unimodal (humpbacked) species richness-relationships. Though not as widespread as previously thought, unimodal patterns of species richness are often associated with disturbance, predation and herbivory, productivity, spatial heterogeneity, environmental gradients, time, and latitude. These unimodal patterns are contingent on organism and environment; we examine unimodal species richness-curves involving plants, invertebrates, vertebrates, plankton, and microbes in marine, lacustrine, and terrestrial habitats. A goal of future research is to understand the contingent patterns and the complex, interacting processes that generate them.

Characterization of nonequilibrium states of trapped Bose–Einstein condensates

NASA Astrophysics Data System (ADS)

Yukalov, V. I.; Novikov, A. N.; Bagnato, V. S.

2018-06-01

The generation of different nonequilibrium states in trapped Bose–Einstein condensates is studied by numerically solving the nonlinear Schrödinger equation. Inducing nonequilibrium states by shaking a trap creates the following states: weak nonequilibrium, the state of vortex germs, the state of vortex rings, the state of straight vortex lines, the state of deformed vortices, vortex turbulence, grain turbulence, and wave turbulence. A characterization of nonequilibrium states is advanced by introducing effective temperature, Fresnel number, and Mach number.

Complex Dynamics in Nonequilibrium Economics and Chemistry

NASA Astrophysics Data System (ADS)

Wen, Kehong

Complex dynamics provides a new approach in dealing with economic complexity. We study interactively the empirical and theoretical aspects of business cycles. The way of exploring complexity is similar to that in the study of an oscillatory chemical system (BZ system)--a model for modeling complex behavior. We contribute in simulating qualitatively the complex periodic patterns observed from the controlled BZ experiments to narrow the gap between modeling and experiment. The gap between theory and reality is much wider in economics, which involves studies of human expectations and decisions, the essential difference from natural sciences. Our empirical and theoretical studies make substantial progress in closing this gap. With the help from the new development in nonequilibrium physics, i.e., the complex spectral theory, we advance our technique in detecting characteristic time scales from empirical economic data. We obtain correlation resonances, which give oscillating modes with decays for correlation decomposition, from different time series including S&P 500, M2, crude oil spot prices, and GNP. The time scales found are strikingly compatible with business experiences and other studies in business cycles. They reveal the non-Markovian nature of coherent markets. The resonances enhance the evidence of economic chaos obtained by using other tests. The evolving multi-humped distributions produced by the moving-time -window technique reveal the nonequilibrium nature of economic behavior. They reproduce the American economic history of booms and busts. The studies seem to provide a way out of the debate on chaos versus noise and unify the cyclical and stochastic approaches in explaining business fluctuations. Based on these findings and new expectation formulation, we construct a business cycle model which gives qualitatively compatible patterns to those found empirically. The soft-bouncing oscillator model provides a better alternative than the harmonic oscillator or the random walk model as the building block in business cycle theory. The mathematical structure of the model (delay differential equation) is studied analytically and numerically. The research pave the way toward sensible economic forecasting.

Engineering nanomaterials with a combined electrochemical and molecular biomimetic approach

NASA Astrophysics Data System (ADS)

Dai, Haixia

Biocomposite materials, such as bones, teeth, and shells, are created using mild aqueous solution-based processes near room temperature. Proteins add flexibility to these processes by facilitating the nucleation, growth, and ordering of specific inorganic materials into hierarchical structures. We aim to develop a biomimetic strategy for engineering technologically relevant inorganic materials with controlled compositions and structures, as Nature does, using proteins to orchestrate material formation and assembly. This approach involves three basic steps: (i) preparation of inorganic substrates compatible with combinatorial polypeptide screening; (ii) identification of inorganic-binding polypeptides and their engineering into inorganic-binding proteins; and (iii) protein-mediated inorganic nucleation and organization. Cuprous oxide (Cu2O), a p-type semiconductor, has been used to demonstrate all three steps. Zinc oxide (ZnO), an n-type semiconductor, has been used to show the generality of selected steps. Step (i), preparation of high quality inorganic substrates to select inorganic-binding polypeptides, was accomplished using electrochemical microfabrication to grow and pattern Cu2O and ZnO. Raman spectroscopy and x-ray photoelectron spectroscopy were used to verify phase purity and compositional stability of these surfaces during polypeptide screening. Step (ii), accomplished in collaboration with personnel in Prof Baneyx' lab at the University of Washington, involved incubating the inorganic substrates with the FliTrx(TM) random peptide library to identify cysteine-constrained dodecapeptides that bind the targeted inorganic. Insertion of a Cu2O-binding dodecapeptide into the DNA-binding protein TraI endowed the engineered TraI with strong affinity for Cu2O (Kd ≈ 10 -8 M). Finally, step (iii) involved nonequilibrium synthesis and organization of Cu2O nanoparticles, taking advantage of the inorganic and DNA recognition properties of the engineered TraI. The high affinity of the engineered TraI for Cu2O over other related copper compounds led to the formation of Cu2O nanoparticles from a cuprous chloride complex (Cu2Cln1-n, n = 2 or 3) electrolyte under conditions where the mineral atacamite (CuCl(OH) 3) is thermodynamically preferred. The nonequilibrium Cu 2O nanoparticles consisted of 2--3 nm Cu2O cores and functional protein shells that enabled predictable meso-scale assembly on DNA templates. In short, we have rationally designed a protein-based scheme for forming and organizing inorganic materials that Nature has not previous worked with.

Influence of nonequilibrium radiation and shape change on aerothermal environment of a Jovian entry body

NASA Technical Reports Server (NTRS)

Tiwari, S. N.; Subramanian, S. V.

1981-01-01

The influence of nonequilibrium radiative energy transfer and the effect of probe configuration changes on the flow phenomena around a Jovian entry body are investigated. The radiating shock layer flow is assumed to be axisymmetric, viscous, laminar and in chemical equilibrium. The radiative transfer equations are derived under nonequilibrium conditions which include multilevel energy transitions. The equilibrium radiative transfer analysis is performed with an existing nongray radiation model which accounts for molecular band, atomic line, and continuum transitions. The nonequilibrium results are obtained with and without ablation injection in the shock layer. The nonequilibrium results are found to be greatly influenced by the temperature distribution in the shock layer. In the absence of ablative products, the convective and radiative heating to the entry body are reduced under nonequilibrium conditions. The influence of nonequilibrium is found to be greater at higher entry altitudes. With coupled ablation and carbon phenolic injection, 16 chemical species are used in the ablation layer for radiation absorption. Equilibrium and nonequilibrium results are compared under peak heating conditions.

Ultrafast energy transfer with competing channels: Non-equilibrium Förster and Modified Redfield theories

NASA Astrophysics Data System (ADS)

Seibt, Joachim; Mančal, Tomáš

2017-05-01

We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to relax to quasi-equilibrium in the electronic excited state of the donor molecule, and thus the conditions of validity of Förster and Modified Redfield theories in their standard formulations do not apply. We derive non-equilibrium versions of the two well-known rate theories and apply them to the case of carotenoid-chlorophyll energy transfer. Although our reduced density matrix approach does not account for the formation of vibronic excitons, it still confirms the important role of the donor ground-state vibrational states in establishing the resonance energy transfer conditions. We show that it is essential to work with a theory valid in a strong system-bath interaction regime to obtain correct dependence of the rates on donor-acceptor energy gap.

Non-Equilibrium Plasma Processing for the Preparation of Antibacterial Surfaces

PubMed Central

Sardella, Eloisa; Palumbo, Fabio; Camporeale, Giuseppe; Favia, Pietro

2016-01-01

Non-equilibrium plasmas offer several strategies for developing antibacterial surfaces that are able to repel and/or to kill bacteria. Due to the variety of devices, implants, and materials in general, as well as of bacteria and applications, plasma assisted antibacterial strategies need to be tailored to each specific surface. Nano-composite coatings containing inorganic (metals and metal oxides) or organic (drugs and biomolecules) compounds can be deposited in one step, and used as drug delivery systems. On the other hand, functional coatings can be plasma-deposited and used to bind antibacterial molecules, for synthesizing surfaces with long lasting antibacterial activity. In addition, non-fouling coatings can be produced to inhibit the adhesion of bacteria and reduce the formation of biofilm. This paper reviews plasma-based strategies aimed to reduce bacterial attachment and proliferation on biomedical materials and devices, but also onto materials used in other fields. Most of the activities described have been developed in the lab of the authors. PMID:28773637

Mimicking Nonequilibrium Steady States with Time-Periodic Driving

DTIC Science & Technology

2016-08-29

nonequilibrium steady states, and vice versa, within the theoretical framework of discrete-state stochastic thermodynamics . Nonequilibrium steady states...equilibrium [2], spontaneous relaxation towards equilibrium [3], nonequilibrium steady states generated by fixed thermodynamic forces [4], and stochastic pumps...paradigm, a system driven by fixed thermodynamic forces—such as temperature gradients or chemical potential differences— reaches a steady state in

Towards ultrafast dynamics with split-pulse X-ray photon correlation spectroscopy at free electron laser sources

DOE PAGES

Roseker, W.; Hruszkewycz, S. O.; Lehmkuhler, F.; ...

2018-04-27

One of the important challenges in condensed matter science is to understand ultrafast, atomic-scale fluctuations that dictate dynamic processes in equilibrium and non-equilibrium materials. Here, we report an important step towards reaching that goal by using a state-of-the-art perfect crystal based split-and-delay system, capable of splitting individual X-ray pulses and introducing femtosecond to nanosecond time delays. We show the results of an ultrafast hard X-ray photon correlation spectroscopy experiment at LCLS where split X-ray pulses were used to measure the dynamics of gold nanoparticles suspended in hexane. We show how reliable speckle contrast values can be extracted even from verymore » low intensity free electron laser (FEL) speckle patterns by applying maximum likelihood fitting, thus demonstrating the potential of a split-and-delay approach for dynamics measurements at FEL sources. This will enable the characterization of equilibrium and, importantly also reversible non-equilibrium processes in atomically disordered materials.« less

Towards ultrafast dynamics with split-pulse X-ray photon correlation spectroscopy at free electron laser sources

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

Roseker, W.; Hruszkewycz, S. O.; Lehmkuhler, F.

One of the important challenges in condensed matter science is to understand ultrafast, atomic-scale fluctuations that dictate dynamic processes in equilibrium and non-equilibrium materials. Here, we report an important step towards reaching that goal by using a state-of-the-art perfect crystal based split-and-delay system, capable of splitting individual X-ray pulses and introducing femtosecond to nanosecond time delays. We show the results of an ultrafast hard X-ray photon correlation spectroscopy experiment at LCLS where split X-ray pulses were used to measure the dynamics of gold nanoparticles suspended in hexane. We show how reliable speckle contrast values can be extracted even from verymore » low intensity free electron laser (FEL) speckle patterns by applying maximum likelihood fitting, thus demonstrating the potential of a split-and-delay approach for dynamics measurements at FEL sources. This will enable the characterization of equilibrium and, importantly also reversible non-equilibrium processes in atomically disordered materials.« less

The Globular State of the Single-Stranded RNA: Effect of the Secondary Structure Rearrangements

PubMed Central

Grigoryan, Zareh A.; Karapetian, Armen T.

2015-01-01

The mutual influence of the slow rearrangements of secondary structure and fast collapse of the long single-stranded RNA (ssRNA) in approximation of coarse-grained model is studied with analytic calculations. It is assumed that the characteristic time of the secondary structure rearrangement is much longer than that for the formation of the tertiary structure. A nonequilibrium phase transition of the 2nd order has been observed. PMID:26345143

Closure of the Mott gap and formation of a superthermal metal in the Fröhlich-type nonequilibrium polaron Bose-Einstein condensate in U O 2 + x

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

Conradson, Steven D.; Andersson, David A.; Boland, Kevin S.

Mixed valence O-doped UO 2+x and photoexcited UO 2 containing transitory U 3+ and U 5+ host a coherent polaronic quantum phase (CPQP) that exhibits the characteristics of a Fröhlich-type, nonequilibrium, phonon-coupled Bose-Einstein condensate whose stability and coherence are amplified by collective, anharmonic motions of atoms and charges. Complementary to the available, detailed, real space information from scattering and EXAFS, an outstanding question is the electronic structure. Mapping the Mott gap in UO 2, U 4O 9, and U 3O 7 with O XAS and NIXS and UM5 RIXS shows that O doping raises the peak of the U5f statesmore » of the valence band by ~0.4 eV relative to a calculated value of 0.25 eV. However, it lowers the edge of the conduction band by 1.5 eV vs the calculated 0.6 eV, a difference much larger than the experimental error. This 1.9 eV reduction in the gap width constitutes most of the 2–2.2 eV gap measured by optical absorption. In addition, the XAS spectra show a tail that will intersect the occupied U5f states and give a continuous density-of-states that increases rapidly above its constricted intersection. Femtosecond-resolved photoemission measurements of UO 2, coincident with the excitation pulse with 4.7 eV excitation, show the unoccupied U5f states of UO 2 and no hot electrons. 3.1 eV excitation, however, complements the O-doping results by giving a continuous population of electrons for several eV above the Fermi level. The CPQP in photoexcited UO 2 therefore fulfills the criteria for a nonequilibrium condensate. The electron distributions resulting from both excitations persist for 5–10 ps, indicating that they are the final state that therefore forms without passing through the initial continuous distribution of nonthermal electrons observed for other materials. Three exceptional findings are: (1) the direct formation of both of these long lived (>3–10 ps) excited states without the short lived nonthermal intermediate; (2) the superthermal metallic state is as or more stable than typical photoinduced metallic phases; and (3) the absence of hot electrons accompanying the insulating UO 2 excited state. This heterogeneous, nonequilibrium, Fröhlich BEC stabilized by a Fano-Feshbach resonance therefore continues to exhibit unique properties.« less

Mimicking Nonequilibrium Steady States with Time-Periodic Driving (Open Source)

DTIC Science & Technology

2016-05-18

nonequilibrium steady states, and vice versa, within the theoretical framework of discrete-state stochastic thermodynamics . Nonequilibrium steady states...equilibrium [2], spontaneous relaxation towards equilibrium [3], nonequilibrium steady states generated by fixed thermodynamic forces [4], and stochastic pumps...paradigm, a system driven by fixed thermodynamic forces—such as temperature gradients or chemical potential differences— reaches a steady state in

Self-assembly of metal nanostructures on binary alloy surfaces

PubMed Central

Duguet, T.; Han, Yong; Yuen, Chad; Jing, Dapeng; Ünal, Barış; Evans, J. W.; Thiel, P. A.

2011-01-01

Deposition of metals on binary alloy surfaces offers new possibilities for guiding the formation of functional metal nanostructures. This idea is explored with scanning tunneling microscopy studies and atomistic-level analysis and modeling of nonequilibrium island formation. For Au/NiAl(110), complex monolayer structures are found and compared with the simple fcc(110) bilayer structure recently observed for Ag/NiAl(110). We also consider a more complex codeposition system, (Ni + Al)/NiAl(110), which offers the opportunity for fundamental studies of self-growth of alloys including deviations for equilibrium ordering. A general multisite lattice-gas model framework enables analysis of structure selection and morphological evolution in these systems. PMID:21097706

Andreev Bound States Formation and Quasiparticle Trapping in Quench Dynamics Revealed by Time-Dependent Counting Statistics.

PubMed

Souto, R Seoane; Martín-Rodero, A; Yeyati, A Levy

2016-12-23

We analyze the quantum quench dynamics in the formation of a phase-biased superconducting nanojunction. We find that in the absence of an external relaxation mechanism and for very general conditions the system gets trapped in a metastable state, corresponding to a nonequilibrium population of the Andreev bound states. The use of the time-dependent full counting statistics analysis allows us to extract information on the asymptotic population of even and odd many-body states, demonstrating that a universal behavior, dependent only on the Andreev state energy, is reached in the quantum point contact limit. These results shed light on recent experimental observations on quasiparticle trapping in superconducting atomic contacts.

Topologically protected modes in non-equilibrium stochastic systems.

PubMed

Murugan, Arvind; Vaikuntanathan, Suriyanarayanan

2017-01-10

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

Time-dependence of the holographic spectral function: diverse routes to thermalisation

DOE PAGES

Banerjee, Souvik; Ishii, Takaaki; Joshi, Lata Kh; ...

2016-08-08

Here, we develop a new method for computing the holographic retarded propagator in generic (non-) equilibrium states using the state/geometry map. We check that our method reproduces the thermal spectral function given by the Son-Starinets prescription. The time-dependence of the spectral function of a relevant scalar operator is studied in a class of non-equilibrium states. The latter are represented by AdS-Vaidya geometries with an arbitrary parameter characterising the timescale for the dual state to transit from an initial thermal equilibrium to another due to a homogeneous quench. For long quench duration, the spectral function indeed follows the thermal form atmore » the instantaneous effective temperature adiabatically, although with a slight initial time delay and a bit premature thermalisation. At shorter quench durations, several new non-adiabatic features appear: (i) time-dependence of the spectral function is seen much before than that in the effective temperature (advanced time-dependence), (ii) a big transfer of spectral weight to frequencies greater than the initial temperature occurs at an intermediate time (kink formation) and (iii) new peaks with decreasing amplitudes but in greater numbers appear even after the effective temperature has stabilised (persistent oscillations). We find four broad routes to thermalisation for lower values of spatial momenta. At higher values of spatial momenta, kink formations and persistent oscillations are suppressed, and thermalisation time decreases. The general thermalisation pattern is globally top-down, but a closer look reveals complexities.« less

Non-equilibrium diffusion combustion of a fuel droplet

NASA Astrophysics Data System (ADS)

Tyurenkova, Veronika V.

2012-06-01

A mathematical model for the non-equilibrium combustion of droplets in rocket engines is developed. This model allows to determine the divergence of combustion rate for the equilibrium and non-equilibrium model. Criterion for droplet combustion deviation from equilibrium is introduced. It grows decreasing droplet radius, accommodation coefficient, temperature and decreases on decreasing diffusion coefficient. Also divergence from equilibrium increases on reduction of droplet radius. Droplet burning time essentially increases under non-equilibrium conditions. Comparison of theoretical and experimental data shows that to have adequate solution for small droplets it is necessary to use the non-equilibrium model.

The Physics of Traffic

NASA Astrophysics Data System (ADS)

Davis, L. Craig

2006-03-01

Congestion in freeway traffic is an example of self-organization in the language of complexity theory. Nonequilibrium, first-order phase transitions from free flow cause complex spatiotemporal patterns. Two distinct phases of congestion are observed in empirical traffic data--wide moving jams and synchronous flow. Wide moving jams are characterized by stopped or slowly moving vehicles within the jammed region, which widens and moves upstream at 15-20 km/h. Above a critical density of vehicles, a sudden decrease in the velocity of a lead vehicle can initiate a transition from metastable states to this phase. Human behaviors, especially delayed reactions, are implicated in the formation of jams. The synchronous flow phase results from a bottleneck such as an on-ramp. Thus, in contrast to a jam, the downstream front is pinned at a fixed location. The name of the phase comes from the equilibration (or synchronization) of speed and flow rate across all lanes caused by frequent vehicle lane changes. Synchronous flow occurs when the mainline flow and the rate of merging from an on-ramp are sufficiently large. Large-scale simulations using car-following models reproduce the physical phenomena occurring in traffic and suggest methods to improve flow and mediate congestion.

Controlled evaporative self-assembly of confined microfluids: A route to complex ordered structures

NASA Astrophysics Data System (ADS)

Byun, Myunghwan

The evaporative self-assembly of nonvolatile solutes such as polymers, nanocrystals, and carbon nanotubes has been widely recognized as a non-lithographic means of producing a diverse range of intriguing complex structures. Due to the spatial variation of evaporative flux and possible convection, however, these non-equilibrium dissipative structures (e.g., fingering patterns and polygonal network structures) are often irregularly and stochastically organized. Yet for many applications in microelectronics, data storage devices, and biotechnology, it is highly desirable to achieve surface patterns having a well-controlled spatial arrangement. To date, only a few elegant studies have centered on precise control over the evaporation process to produce ordered structures. In a remarked comparison with conventional lithography techniques, surface patterning by controlled solvent evaporation is simple and cost-effective, offering a lithography- and external field-free means to organize nonvolatile materials into ordered microscopic structures over large surface areas. The ability to engineer an evaporative self-assembly process that yields a wide range of complex, self-organizing structures over large areas offers tremendous potential for applications in electronics, optoelectronics, and bio- or chemical sensors. We developed a facile, robust tool for evaporating polymer, nanoparticle, or DNA solutions in curve-on-flat geometries to create versatile, highly regular microstructures, including hierarchically structured polymer blend rings, conjugated polymer "snake-skins", block copolymer stripes, and punch-hole-like meshes, biomolecular microring arrays, etc. The mechanism of structure formation was elucidated both experimentally and theoretically. Our method further enhances current fabrication approaches to creating highly ordered structures in a simple and cost-effective manner, envisioning the potential to be tailored for use in photonics, optoelectronics, microfluidic devices, nanotechnology and biotechnology, etc.

Dynamical characterization of inactivation path in voltage-gated Na+ ion channel by non-equilibrium response spectroscopy

PubMed Central

Pal, Krishnendu; Gangopadhyay, Gautam

2016-01-01

ABSTRACT Inactivation path of voltage gated sodium channel has been studied here under various voltage protocols as it is the main governing factor for the periodic occurrence and shape of the action potential. These voltage protocols actually serve as non-equilibrium response spectroscopic tools to study the ion channel in non-equilibrium environment. In contrast to a lot of effort in finding the crystal structure based molecular mechanism of closed-state(CSI) and open-state inactivation(OSI); here our approach is to understand the dynamical characterization of inactivation. The kinetic flux as well as energetic contribution of the closed and open- state inactivation path is compared here for voltage protocols, namely constant, pulsed and oscillating. The non-equilibrium thermodynamic quantities used in response to these voltage protocols serve as improved characterization tools for theoretical understanding which not only agrees with the previously known kinetic measurements but also predict the energetically optimum processes to sustain the auto-regulatory mechanism of action potential and the consequent inactivation steps needed. The time dependent voltage pattern governs the population of the conformational states which when couple with characteristic rate parameters, the CSI and OSI selectivity arise dynamically to control the inactivation path. Using constant, pulsed and continuous oscillating voltage protocols we have shown that during depolarization the OSI path is more favored path of inactivation however, in the hyper-polarized situation the CSI is favored. It is also shown that the re-factorisation of inactivated sodium channel to resting state occurs via CSI path. Here we have shown how the subtle energetic and entropic cost due to the change in the depolarization magnitude determines the optimum path of inactivation. It is shown that an efficient CSI and OSI dynamical profile in principle can characterize the open-state drug blocking phenomena. PMID:27367642

Relevance of non-equilibrium defect generation processes to resistive switching in TiO{sub 2}

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

Abdelouahed, Samir; McKenna, Keith P., E-mail: keith.mckenna@york.ac.uk

First principles calculations are employed to identify atomistic pathways for the generation of vacancy-interstitial pair defects in TiO{sub 2}. We find that the formation of both oxygen and titanium defects induces a net dipole moment indicating that their formation can be assisted by an electric field. We also show that the activation barrier to formation of an oxygen vacancy defect can be reduced by trapping of holes which may be injected by the electrode. The calculated activation energies suggest that generation of titanium defects is more favorable than generation oxygen defects although activation energies in both cases are relatively highmore » (>3.3 eV). These results provide much needed insight into an issue that has been widely debated but for which little definitive experimental information is available.« less

Detonation E. O. S. patterns for several explosives

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

Green, L.; Lee, E.L.; Mitchell, A.C.

1983-07-13

The available overdriven shockwave data for a number of explosives have been analyzed and compared. The data follow neither a constant gamma pattern nor the JWL EOS that fits expansion data to high accuracy. Modifications of the JWL function are proposed to correct for discrepancies and also to allow for the appropriate volume dependence of the Grueneisen constant indicated by previous and more recent work. The deviations from the JWL form of the equation of state appear directly above the CJ point for 9404 and PETN while Pentolite and TNT agree with this form over a portion of the Hugoniot.more » The comparisons with other experiments and a theoretical EOS indicate nonequilibrium behavior.« less

Synergetics of hardening construction systems

NASA Astrophysics Data System (ADS)

Tolstoy, A. D.; Lesovik, V. S.; Glagolev, E. S.; Krymova, A. I.

2018-03-01

The study of hardening high-strength systems indicates the relation between the potential of synergetics and issues related to structure formation of aggregates produced on the basis of rationally selected construction mixes. The paper considers challenges of the general principles of synergetics and sustainable development of open dissipative systems and their use in industry, as well as their understanding as complete self-regulating nonequilibrium systems. The main objective of the study was to demonstrate that the principles of self-regulating systems development can be applied in construction technology.

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.

Quasiperiodicity and chaos in post-AGB stars

NASA Astrophysics Data System (ADS)

Icke, V.

2003-03-01

This is a mini-presentation of three subjects, which are all related to the atmospheric motion in post-AGB stars. First, a summary of my 1990 equation of a driven stellar oscillator that exhibits chaotic solutions. Second, an advertisement for the subtle interplay of hydrodynamics, gas/dust drift, gas chemistry, dust formation, and radiation pressure, as presented in the thesis by Simis. Third, a new model equation for nonspherical stellar oscillations that resembles the FPU-equation which shows permanent non-equilibrium, with possibly intermittent solutions.

Molecular Dynamics Characterization of Protein Crystal Contacts in Aqueous Solutions

NASA Astrophysics Data System (ADS)

Pellicane, Giuseppe; Smith, Graham; Sarkisov, Lev

2008-12-01

We employ nonequilibrium molecular dynamics simulation to characterize the effective interactions between lysozyme molecules involved in the formation of two hydrophobic crystal contacts. We show that the effective interactions between crystal contacts do not exceed a few kT, the range of the attractive part of the potential is less than 4 Å, and, within this range, there is a significant depletion of water density between two protein contacts. Our findings highlight the different natures of protein crystallization and protein recognition processes.

Peak Stir Zone Temperature During Friction Stir Processing

DTIC Science & Technology

2010-03-01

jii reprecipitation. The nonequilibrium trans- formation products of b may include fine Widmanstät- ten a as well as bainite and martensite, depending... bainite , reflecting cooling at 2 to 3 9 101 C/s (Table II), i.e., rates ~104 times that of the as-cast condition. In region 2, the microstructure...Shepard, and O.D. Sherby: J. Iron Steel Inst., 1964, vol. 202, pp. 804–07. 26. O.D. Sherby, B. Walser, C.M. Young, and E.M. Cady: Scripta Metall

Metal-organic chemical vapour deposition of polycrystalline tetragonal indium sulphide (InS) thin films

NASA Technical Reports Server (NTRS)

Macinnes, Andrew N.; Cleaver, William M.; Barron, Andrew R.; Power, Michael B.; Hepp, Aloysius F.

1992-01-01

The dimeric indium thiolate /(t Bu)2In(mu-S sup t Bu)/2 has been used as a single-source precursor for the MOCVD of InS thin films. The dimeric In2S2 core is proposed to account for the formation of the nonequilibrium high-pressure tetragonal phase in the deposited films. Analysis of the deposited films has been obtained by TEM, with associated energy-dispersive X-ray analysis and X-ray photoelectron spectroscopy.

Formation of Nitrogen Oxides in an Apokamp-Type Plasma Source

NASA Astrophysics Data System (ADS)

Sosnin, É. A.; Goltsova, P. A.; Panarin, V. A.; Skakun, V. S.; Tarasenko, V. F.; Didenko, M. V.

2017-08-01

Using optical and chemical processes, the composition of the products of decay of the atmospheric-pressure non-equilibrium plasma is determined in a pulsed, high-voltage discharge in the modes of apokampic and corona discharges. It is shown that the products of decay primarily contain nitrogen oxides NO x, and in the mode of the corona discharge - ozone. Potential applications of this source of plasma are discussed with respect to plasma processing of the seeds of agricultural crops.

Solid-solution thermodynamics in Al-Li alloys

NASA Astrophysics Data System (ADS)

Alekseev, A. A.; Lukina, E. A.

2016-05-01

The relative equilibrium concentrations of lithium atoms distributed over different electron-structural states has been estimated. The possibility of the existence of various nonequilibrium electron-structural states of Li atoms in the solid solution in Al has been substantiated thermodynamically. Upon the decomposition of the supersaturated solid solution, the supersaturation on three electron-structural states of Li atoms that arises upon the quenching of the alloy can lead to the formation of lithium-containing phases in which the lithium atoms enter in one electron-structural state.

Kin-Aggregations Explain Chaotic Genetic Patchiness, a Commonly Observed Genetic Pattern, in a Marine Fish.

PubMed

Selwyn, Jason D; Hogan, J Derek; Downey-Wall, Alan M; Gurski, Lauren M; Portnoy, David S; Heath, Daniel D

2016-01-01

The phenomenon of chaotic genetic patchiness is a pattern commonly seen in marine organisms, particularly those with demersal adults and pelagic larvae. This pattern is usually associated with sweepstakes recruitment and variable reproductive success. Here we investigate the biological underpinnings of this pattern in a species of marine goby Coryphopterus personatus. We find that populations of this species show tell-tale signs of chaotic genetic patchiness including: small, but significant, differences in genetic structure over short distances; a non-equilibrium or "chaotic" pattern of differentiation among locations in space; and within locus, within population deviations from the expectations of Hardy-Weinberg equilibrium (HWE). We show that despite having a pelagic larval stage, and a wide distribution across Caribbean coral reefs, this species forms groups of highly related individuals at small spatial scales (<10 metres). These spatially clustered family groups cause the observed deviations from HWE and local population differentiation, a finding that is rarely demonstrated, but could be more common than previously thought.

Generalized non-equilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Ke, Youqi

In realistic nanoelectronics, disordered impurities/defects are inevitable and play important roles in electron transport. However, due to the lack of effective quantum transport method, the important effects of disorders remain poorly understood. Here, we report a generalized non-equilibrium vertex correction (NVC) method with coherent potential approximation to treat the disorder effects in quantum transport simulation. With this generalized NVC method, any averaged product of two single-particle Green's functions can be obtained by solving a set of simple linear equations. As a result, the averaged non-equilibrium density matrix and various important transport properties, including averaged current, disordered induced current fluctuation and the averaged shot noise, can all be efficiently computed in a unified scheme. Moreover, a generalized form of conditionally averaged non-equilibrium Green's function is derived to incorporate with density functional theory to enable first-principles simulation. We prove the non-equilibrium coherent potential equals the non-equilibrium vertex correction. Our approach provides a unified, efficient and self-consistent method for simulating non-equilibrium quantum transport through disorder nanoelectronics. Shanghaitech start-up fund.

A probable probability distribution of a series nonequilibrium states in a simple system out of equilibrium

NASA Astrophysics Data System (ADS)

Gao, Haixia; Li, Ting; Xiao, Changming

2016-05-01

When a simple system is in its nonequilibrium state, it will shift to its equilibrium state. Obviously, in this process, there are a series of nonequilibrium states. With the assistance of Bayesian statistics and hyperensemble, a probable probability distribution of these nonequilibrium states can be determined by maximizing the hyperensemble entropy. It is known that the largest probability is the equilibrium state, and the far a nonequilibrium state is away from the equilibrium one, the smaller the probability will be, and the same conclusion can also be obtained in the multi-state space. Furthermore, if the probability stands for the relative time the corresponding nonequilibrium state can stay, then the velocity of a nonequilibrium state returning back to its equilibrium can also be determined through the reciprocal of the derivative of this probability. It tells us that the far away the state from the equilibrium is, the faster the returning velocity will be; if the system is near to its equilibrium state, the velocity will tend to be smaller and smaller, and finally tends to 0 when it gets the equilibrium state.

Nonequilibrium Phase Chemistry in High Temperature Structure Alloys

NASA Technical Reports Server (NTRS)

Wang, R.

1991-01-01

Titanium and nickel aluminides of nonequilibrium microstructures and in thin gauge thickness were identified, characterized and produced for potential high temperature applications. A high rate sputter deposition technique for rapid surveillance of the microstructures and nonequilibrium phase is demonstrated. Alloys with specific compositions were synthesized with extended solid solutions, stable dispersoids, and specific phase boundaries associated with different heat treatments. Phase stability and mechanical behavior of these nonequilibrium alloys were investigated and compared.

Viscous shock-layer solutions with nonequilibrium chemistry for hypersonic flows past slender bodies

NASA Technical Reports Server (NTRS)

Zoby, E. V.; Gupta, R. N.; Thompson, R. A.; Simmonds, A. L.; Lee, K. P.

1988-01-01

Laminar nonequilibrium heat transfer to slender vehicles is discussed, with heating-rate results presented as a ratio of the noncatalytic to the corresponding fully catalytic value to illustrate the maximum potential for a heating reduction in dissociated nonequilibrium flow at a given flight condition. Larger blunted cone half-angles are shown to produce the most significant nonequilibrium effects at distances beyond 100 nose radii, except in the fore-cone region. Increasing nose bluntness is found to produce large reductions in the ratio for the smaller cone angles at relatively large downstream surface lengths. It is noted that the nose radius and freestream density are not independent scaling parameters in nonequilibrium flow.

Particle kinetic simulation of high altitude hypervelocity flight

NASA Technical Reports Server (NTRS)

Heinemann, Klaus; Boyd, Iain D.; Haas, Brian L.

1993-01-01

In this grant period, the focus has been on the effects of thermo-chemical nonequilibrium in low-density gases, and on interactions between such gases and solid surfaces. Such conditions apply to hypersonic flows of re-entry vehicles, and to the expansion plumes of small rockets. Due to the nonequilibrium nature of these flows, a particle approach has been adopted. The method continues to undergo refinement and application to typical flows of interest. A number of studies have been performed for flows in thermo-chemical nonequilibrium. The effects of vibrational nonequilibrium on the rate of dissociation were studied for diatomic nitrogen. It was found that a new model reproduced the nonequilibrium behavior observed experimentally.

Nonequilibrium Bose-Einstein condensation of hot magnons

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

Vannucchi, Fabio Stucchi; Vasconcellos, Aurea Rosas; Luzzi, Roberto

We present an analysis of the emergence of a nonequilibrium Bose-Einstein-type condensation of magnons in radio-frequency pumped magnetic thin films, which has recently been experimentally observed. A complete description of all the nonequilibrium processes involved is given. It is demonstrated that the phenomenon is another example of the emergence of Bose-Einstein-type condensation in nonequilibrium many-boson systems embedded in a thermal bath, a phenomenon evidenced decades ago by the renowned late Herbert Froehlich.

Nonequilibrium chemistry boundary layer integral matrix procedure

NASA Technical Reports Server (NTRS)

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

1973-01-01

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

Non-equilibrium synergistic effects in atmospheric pressure plasmas.

PubMed

Guo, Heng; Zhang, Xiao-Ning; Chen, Jian; Li, He-Ping; Ostrikov, Kostya Ken

2018-03-19

Non-equilibrium is one of the important features of an atmospheric gas discharge plasma. It involves complicated physical-chemical processes and plays a key role in various actual plasma processing. In this report, a novel complete non-equilibrium model is developed to reveal the non-equilibrium synergistic effects for the atmospheric-pressure low-temperature plasmas (AP-LTPs). It combines a thermal-chemical non-equilibrium fluid model for the quasi-neutral plasma region and a simplified sheath model for the electrode sheath region. The free-burning argon arc is selected as a model system because both the electrical-thermal-chemical equilibrium and non-equilibrium regions are involved simultaneously in this arc plasma system. The modeling results indicate for the first time that it is the strong and synergistic interactions among the mass, momentum and energy transfer processes that determine the self-consistent non-equilibrium characteristics of the AP-LTPs. An energy transfer process related to the non-uniform spatial distributions of the electron-to-heavy-particle temperature ratio has also been discovered for the first time. It has a significant influence for self-consistently predicting the transition region between the "hot" and "cold" equilibrium regions of an AP-LTP system. The modeling results would provide an instructive guidance for predicting and possibly controlling the non-equilibrium particle-energy transportation process in various AP-LTPs in future.

Aerospace Applications of Non-Equilibrium Plasma

NASA Technical Reports Server (NTRS)

Blankson, Isaiah M.

2016-01-01

Nonequilibrium plasma/non-thermal plasma/cold plasmas are being used in a wide range of new applications in aeronautics, active flow control, heat transfer reduction, plasma-assisted ignition and combustion, noise suppression, and power generation. Industrial applications may be found in pollution control, materials surface treatment, and water purification. In order for these plasma processes to become practical, efficient means of ionization are necessary. A primary challenge for these applications is to create a desired non-equilibrium plasma in air by preventing the discharge from transitioning into an arc. Of particular interest is the impact on simulations and experimental data with and without detailed consideration of non-equilibrium effects, and the consequences of neglecting non-equilibrium. This presentation will provide an assessment of the presence and influence of non-equilibrium phenomena for various aerospace needs and applications. Specific examples to be considered will include the forward energy deposition of laser-induced non-equilibrium plasmoids for sonic boom mitigation, weakly ionized flows obtained from pulsed nanosecond discharges for an annular Hall type MHD generator duct for turbojet energy bypass, and fundamental mechanisms affecting the design and operation of novel plasma-assisted reactive systems in dielectric liquids (water purification, in-pipe modification of fuels, etc.).

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.

On the Development of a New Nonequilibrium Chemistry Model for Mars Entry

NASA Technical Reports Server (NTRS)

Jaffe, R. L.; Schwenke, D. W.; Chaban, G. M.; Prabhu, D. K.; Johnston, C. O.; Panesi, M.

2017-01-01

This paper represents a summary of results to date of an on-going effort at NASA Ames Research Center to develop a physics-based non-equilibrium model for hypersonic entry into the Martian atmosphere. Our approach is to first compute potential energy surfaces based on accurate solutions of the electronic Schroedinger equation and then use quasiclassical trajectory calculations to obtain reaction cross sections and rate coefficients based on these potentials. We have presented new rate coefficients for N2 dissociation and CO dissociation and exchange reactions. These results illustrate shortcomings with some of the rate coefficients in Parks original T-Tv model for Mars entries and with some of the 30-45 year old shock tube data. We observe that the shock tube experiments of CO + O dissociation did not adequately account for the exchange reaction that leads to formation of C + O2. This reaction is actually the primary channel for CO removal in the shock layer at temperatures below 10,000 K, because the reaction enthalpy for exchange is considerably lower than the comparable value for dissociation.

Understanding the presence of vacancy clusters in ZnO from a kinetic perspective

NASA Astrophysics Data System (ADS)

Bang, Junhyeok; Kim, Youg-Sung; Park, C. H.; Gao, F.; Zhang, S. B.

2014-06-01

Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (VZn - Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of VZn compared to VO, more VZn-abundant clusters are formed than VO-abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (VZn - Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to VO donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.

Dynamic self-assembly of charged colloidal strings and walls in simple fluid flows.

PubMed

Abe, Yu; Zhang, Bo; Gordillo, Leonardo; Karim, Alireza Mohammad; Francis, Lorraine F; Cheng, Xiang

2017-02-22

Colloidal particles can self-assemble into various ordered structures in fluid flows that have potential applications in biomedicine, materials synthesis and encryption. These dynamic processes are also of fundamental interest for probing the general principles of self-assembly under non-equilibrium conditions. Here, we report a simple microfluidic experiment, where charged colloidal particles self-assemble into flow-aligned 1D strings with regular particle spacing near a solid boundary. Using high-speed confocal microscopy, we systematically investigate the influence of flow rates, electrostatics and particle polydispersity on the observed string structures. By studying the detailed dynamics of stable flow-driven particle pairs, we quantitatively characterize interparticle interactions. Based on the results, we construct a simple model that explains the intriguing non-equilibrium self-assembly process. Our study shows that the colloidal strings arise from a delicate balance between attractive hydrodynamic coupling and repulsive electrostatic interaction between particles. Finally, we demonstrate that, with the assistance of transverse electric fields, a similar mechanism also leads to the formation of 2D colloidal walls.

Cold atmospheric pressure plasma jets: Interaction with plasmid DNA and tailored electron heating using dual-frequency excitation

NASA Astrophysics Data System (ADS)

Niemi, K.; O'Neill, C.; Cox, L. J.; Waskoenig, J.; Hyland, W. B.; McMahon, S. J.; Reuter, S.; Currell, F. J.; Graham, W. G.; O'Connell, D.; Gans, T.

2012-05-01

Recent progress in plasma science and technology has enabled the development of a new generation of stable cold non-equilibrium plasmas operating at ambient atmospheric pressure. This opens horizons for new plasma technologies, in particular in the emerging field of plasma medicine. These non-equilibrium plasmas are very efficient sources for energy transport through reactive neutral particles (radicals and metastables), charged particles (ions and electrons), UV radiation, and electro-magnetic fields. The effect of a cold radio frequency-driven atmospheric pressure plasma jet on plasmid DNA has been investigated. The formation of double strand breaks correlates well with the atomic oxygen density. Taken with other measurements, this indicates that neutral components in the jet are effective in inducing double strand breaks. Plasma manipulation techniques for controlled energy delivery are highly desirable. Numerical simulations are employed for detailed investigations of the electron dynamics, which determines the generation of reactive species. New concepts based on nonlinear power dissipation promise superior strategies to control energy transport for tailored technological exploitations.

Inviscid flux-splitting algorithms for real gases with non-equilibrium chemistry

NASA Technical Reports Server (NTRS)

Shuen, Jian-Shun; Liou, Meng-Sing; Van Leer, Bram

1990-01-01

Formulations of inviscid flux splitting algorithms for chemical nonequilibrium gases are presented. A chemical system for air dissociation and recombination is described. Numerical results for one-dimensional shock tube and nozzle flows of air in chemical nonequilibrium are examined.

Topological nature of the inertiality of a nonequilibrium system far from equilibrium

NASA Astrophysics Data System (ADS)

Saikhanov, M. B.

2017-04-01

We consider inertial and topological properties of a nonequilibrium system far from the equilibrium. We show that from the topological standpoint, the layered structure of the energy levels of a nonequilibrium system leads to the concept of connectivity. We state an assumption on the key role of the dimension of the hypersurface of the full entropy production in the study of the inertiality of an irreversible process in a nonequilibrium system including in the region of unstable states.

Nonequilibrium atmospheric secondary organic aerosol formation and growth

PubMed Central

Perraud, Véronique; Bruns, Emily A.; Ezell, Michael J.; Johnson, Stanley N.; Yu, Yong; Alexander, M. Lizabeth; Zelenyuk, Alla; Imre, Dan; Chang, Wayne L.; Dabdub, Donald; Pankow, James F.; Finlayson-Pitts, Barbara J.

2012-01-01

Airborne particles play critical roles in air quality, health effects, visibility, and climate. Secondary organic aerosols (SOA) formed from oxidation of organic gases such as α-pinene account for a significant portion of total airborne particle mass. Current atmospheric models typically incorporate the assumption that SOA mass is a liquid into which semivolatile organic compounds undergo instantaneous equilibrium partitioning to grow the particles into the size range important for light scattering and cloud condensation nuclei activity. We report studies of particles from the oxidation of α-pinene by ozone and NO3 radicals at room temperature. SOA is primarily formed from low-volatility ozonolysis products, with a small contribution from higher volatility organic nitrates from the NO3 reaction. Contrary to expectations, the particulate nitrate concentration is not consistent with equilibrium partitioning between the gas phase and a liquid particle. Rather the fraction of organic nitrates in the particles is only explained by irreversible, kinetically determined uptake of the nitrates on existing particles, with an uptake coefficient that is 1.6% of that for the ozonolysis products. If the nonequilibrium particle formation and growth observed in this atmospherically important system is a general phenomenon in the atmosphere, aerosol models may need to be reformulated. The reformulation of aerosol models could impact the predicted evolution of SOA in the atmosphere both outdoors and indoors, its role in heterogeneous chemistry, its projected impacts on air quality, visibility, and climate, and hence the development of reliable control strategies. PMID:22308444

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.

PREFACE: Cooperative dynamics Cooperative dynamics

NASA Astrophysics Data System (ADS)

Gov, Nir

2011-09-01

The dynamics within living cells are dominated by non-equilibrium processes that consume chemical energy (usually in the form of ATP, adenosine triphosphate) and convert it into mechanical forces and motion. The mechanisms that allow this conversion process are mostly driven by the components of the cytoskeleton: (i) directed (polar) polymerization of filaments (either actin or microtubules) and (ii) molecular motors. The forces and motions produced by these two components of the cytoskeleton give rise to the formation of cellular shapes, and drive the intracellular transport and organization. It is clear that these systems present a multi-scale challenge, from the physics of the molecular processes to the organization of many interacting units. Understanding the physical nature of these systems will have a large impact on many fundamental problems in biology and break new grounds in the field of non-equilibrium physics. This field of research has seen a rapid development over the last ten years. Activities in this area range from theoretical and experimental work on the underlying fundamental (bio)physics at the single-molecule level, to investigations (in vivo and in vitro) of the dynamics and patterns of macroscopic pieces of 'living matter'. In this special issue we have gathered contributions that span the whole spectrum of length- and complexity-scales in this field. Some of the works demonstrate how active forces self-organize within the polymerizing cytoskeleton, on the level of cooperative cargo transport via motors or due to active fluxes at the cell membrane. On a larger scale, it is shown that polar filaments coupled to molecular motors give rise to a huge variety of surprising dynamics and patterns: spontaneously looping rings of gliding microtubules, and emergent phases of self-organized filaments and motors in different geometries. All of these articles share the common feature of being out-of-equilibrium, driven by metabolism. As demonstrated here, the biological problems that inspire these physical studies cover fundamental processes, from cell division up to the dynamics within axons and neurons. We would like to acknowledge and thank all contributors for their submissions, which made this special issue possible in the first place. Moreover, we would like to thank the staff at IOP Publishing for helping us with the administrative aspects and for co-ordinating the refereeing process. We hope that readers will enjoy this collection of papers and that it will trigger them to further explore the endless open physics questions presented by biological systems. Cooperative dynamics contents How does the antagonism between capping and anti-capping proteins affect actin network dynamics? Longhua Hu and Garegin A Papoian The emergence of sarcomeric, graded-polarity and spindle-like patterns in bundles of short cytoskeletal polymers and two opposite molecular motorsE M Craig, S Dey and A Mogilner Model of myosin node aggregation into a contractile ring: the effect of local alignmentNikola Ojkic, Jian-Qiu Wu and Dimitrios Vavylonis Loop formation of microtubules during gliding at high densityLynn Liu, Erkan Tüzel and Jennifer L Ross Protein-coat dynamics and cluster phases in intracellular traffickingGreg Huber, Hui Wang and Ranjan Mukhopadhyay Conformational changes, diffusion and collective behavior in monomeric kinesin-based motilityKerwyn Casey Huang, Christian Vega and Ajay Gopinathan One-dimensional deterministic transport in neurons measured by dispersion-relation phase spectroscopyRu Wang, Zhuo Wang, Joe Leigh, Nahil Sobh, Larry Millet, Martha U Gillette, Alex J Levine and Gabriel Popescu

Cloud fluid models of gas dynamics and star formation in galaxies

NASA Technical Reports Server (NTRS)

Struck-Marcell, Curtis; Scalo, John M.; Appleton, P. N.

1987-01-01

The large dynamic range of star formation in galaxies, and the apparently complex environmental influences involved in triggering or suppressing star formation, challenges the understanding. The key to this understanding may be the detailed study of simple physical models for the dominant nonlinear interactions in interstellar cloud systems. One such model is described, a generalized Oort model cloud fluid, and two simple applications of it are explored. The first of these is the relaxation of an isolated volume of cloud fluid following a disturbance. Though very idealized, this closed box study suggests a physical mechanism for starbursts, which is based on the approximate commensurability of massive cloud lifetimes and cloud collisional growth times. The second application is to the modeling of colliding ring galaxies. In this case, the driving processes operating on a dynamical timescale interact with the local cloud processes operating on the above timescale. The results is a variety of interesting nonequilibrium behaviors, including spatial variations of star formation that do not depend monotonically on gas density.

Effect of modified nonequilibrium plasma with chlorhexidine digluconate against endodontic biofilms in vitro.

PubMed

Du, Tianfeng; Shi, Qi; Shen, Ya; Cao, Yingguang; Ma, Jingzhi; Lu, Xinpei; Xiong, Zilan; Haapasalo, Markus

2013-11-01

Nonequilibrium plasma has been reported to effectively kill Enterococcus faecalis in endodontic biofilm compared with chlorhexidine digluconate (CHX). The purpose of this study was to evaluate the antimicrobial in vitro activity of modified nonequilibrium plasma with CHX against E. faecalis and multispecies biofilms on bovine dentin discs. Sterile bovine dentin discs were incubated with E. faecalis or a mixture of bacteria from human dental root canal infections to form 1- and 3-week-old biofilms. The specimens were subjected to nonequilibrium plasma, modified nonequilibrium plasma with CHX, and 2% CHX for 2- and 5-minute exposure. After treatment, the biofilms were stained with viability dyes and examined by confocal laser scanning microscopy and 3-dimensional reconstruction analysis. The proportions of bacterial cells killed by the treatments were calculated. The 3-dimensional reconstruction images showed that 1- and 3-week-old biofilms adhered to bovine dentin discs. The proportions of dead cells increased significantly with the longer exposure in each treatment group (P < .05). Modified nonequilibrium plasma was the most effective in killing bacteria in E. faecalis and multispecies biofilms at both 2 and 5 minutes (P < .05). No significant difference was detected between nonequilibrium plasma and CHX groups (P > .05). Significantly more cells were killed in 1-week-old biofilms than in 3-week-old biofilms in all groups (P < .05). The modified nonequilibrium plasma killed more bacteria than conventional nonequilibrium plasma and 2% CHX in E. faecalis and multispecies endodontic biofilms in vitro and thus shows promise as an additional tool in infection control during endodontic treatment. Copyright © 2013 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

The NEUF-DIX space project - Non-EquilibriUm Fluctuations during DIffusion in compleX liquids.

PubMed

Baaske, Philipp; Bataller, Henri; Braibanti, Marco; Carpineti, Marina; Cerbino, Roberto; Croccolo, Fabrizio; Donev, Aleksandar; Köhler, Werner; Ortiz de Zárate, José M; Vailati, Alberto

2016-12-01

Diffusion and thermal diffusion processes in a liquid mixture are accompanied by long-range non-equilibrium fluctuations, whose amplitude is orders of magnitude larger than that of equilibrium fluctuations. The mean-square amplitude of the non-equilibrium fluctuations presents a scale-free power law behavior q -4 as a function of the wave vector q, but the divergence of the amplitude of the fluctuations at small wave vectors is prevented by the presence of gravity. In microgravity conditions the non-equilibrium fluctuations are fully developed and span all the available length scales up to the macroscopic size of the systems in the direction parallel to the applied gradient. Available theoretical models are based on linearized hydrodynamics and provide an adequate description of the statics and dynamics of the fluctuations in the presence of small temperature/concentration gradients and under stationary or quasi-stationary conditions. We describe a project aimed at the investigation of Non-EquilibriUm Fluctuations during DIffusion in compleX liquids (NEUF-DIX). The focus of the project is on the investigation in micro-gravity conditions of the non-equilibrium fluctuations in complex liquids, trying to tackle several challenging problems that emerged during the latest years, such as the theoretical predictions of Casimir-like forces induced by non-equilibrium fluctuations; the understanding of the non-equilibrium fluctuations in multi-component mixtures including a polymer, both in relation to the transport coefficients and to their behavior close to a glass transition; the understanding of the non-equilibrium fluctuations in concentrated colloidal suspensions, a problem closely related with the detection of Casimir forces; and the investigation of the development of fluctuations during transient diffusion. We envision to parallel these experiments with state-of-the-art multi-scale simulations.

Non-equilibrium dynamics from RPMD and CMD.

PubMed

Welsch, Ralph; Song, Kai; Shi, Qiang; Althorpe, Stuart C; Miller, Thomas F

2016-11-28

We investigate the calculation of approximate non-equilibrium quantum time correlation functions (TCFs) using two popular path-integral-based molecular dynamics methods, ring-polymer molecular dynamics (RPMD) and centroid molecular dynamics (CMD). It is shown that for the cases of a sudden vertical excitation and an initial momentum impulse, both RPMD and CMD yield non-equilibrium TCFs for linear operators that are exact for high temperatures, in the t = 0 limit, and for harmonic potentials; the subset of these conditions that are preserved for non-equilibrium TCFs of non-linear operators is also discussed. Furthermore, it is shown that for these non-equilibrium initial conditions, both methods retain the connection to Matsubara dynamics that has previously been established for equilibrium initial conditions. Comparison of non-equilibrium TCFs from RPMD and CMD to Matsubara dynamics at short times reveals the orders in time to which the methods agree. Specifically, for the position-autocorrelation function associated with sudden vertical excitation, RPMD and CMD agree with Matsubara dynamics up to O(t 4 ) and O(t 1 ), respectively; for the position-autocorrelation function associated with an initial momentum impulse, RPMD and CMD agree with Matsubara dynamics up to O(t 5 ) and O(t 2 ), respectively. Numerical tests using model potentials for a wide range of non-equilibrium initial conditions show that RPMD and CMD yield non-equilibrium TCFs with an accuracy that is comparable to that for equilibrium TCFs. RPMD is also used to investigate excited-state proton transfer in a system-bath model, and it is compared to numerically exact calculations performed using a recently developed version of the Liouville space hierarchical equation of motion approach; again, similar accuracy is observed for non-equilibrium and equilibrium initial conditions.

A Concept of Cross-Ferroic Plasma Turbulence

PubMed Central

Inagaki, S.; Kobayashi, T.; Kosuga, Y.; Itoh, S.-I.; Mitsuzono, T.; Nagashima, Y.; Arakawa, H.; Yamada, T.; Miwa, Y.; Kasuya, N.; Sasaki, M.; Lesur, M.; Fujisawa, A.; Itoh, K.

2016-01-01

The variety of scalar and vector fields in laboratory and nature plasmas is formed by plasma turbulence. Drift-wave fluctuations, driven by density gradients in magnetized plasmas, are known to relax the density gradient while they can generate flows. On the other hand, the sheared flow in the direction of magnetic fields causes Kelvin-Helmholtz type instabilities, which mix particle and momentum. These different types of fluctuations coexist in laboratory and nature, so that the multiple mechanisms for structural formation exist in extremely non-equilibrium plasmas. Here we report the discovery of a new order in plasma turbulence, in which chained structure formation is realized by cross-interaction between inhomogeneities of scalar and vector fields. The concept of cross-ferroic turbulence is developed, and the causal relation in the multiple mechanisms behind structural formation is identified, by measuring the relaxation rate and dissipation power caused by the complex turbulence-driven flux. PMID:26917218

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering.

PubMed

Vorberger, J; Chapman, D A

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering

NASA Astrophysics Data System (ADS)

Vorberger, J.; Chapman, D. A.

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

A hierarchical perspective of plant diversity

USGS Publications Warehouse

Sarr, Daniel; Hibbs, D.E.; Huston, M.

2005-01-01

Predictive models of plant diversity have typically focused on either a landscapea??s capacity for richness (equilibrium models), or on the processes that regulate competitive exclusion, and thus allow species to coexist (nonequilibrium models). Here, we review the concepts and purposes of a hierarchical, multiscale model of the controls of plant diversity that incorporates the equilibrium model of climatic favorability at macroscales, nonequilibrium models of competition at microscales, and a mixed model emphasizing environmental heterogeneity at mesoscales. We evaluate the conceptual model using published data from three spatially nested datasets: (1) a macroscale analysis of ecoregions in the continental and western U.S.; (2) a mesoscale study in California; and (3) a microscale study in the Siskiyou Mountains of Oregon and California. At the macroscale (areas from 3889 km2 to 638,300 km2), climate (actual evaporation) was a strong predictor of tree diversity (R2 = 0.80), as predicted by the conceptual model, but area was a better predictor for vascular plant diversity overall (R2 = 0.38), which suggests different types of plants differ in their sensitivity to climatic controls. At mesoscales (areas from 1111 km2 to 15,833 km2 ), climate was still an important predictor of richness (R2 = 0.52), but, as expected, topographic heterogeneity explained an important share of the variance (R2 = 0.19), showed positive correlations with diversity of trees, shrubs, and annual and perennial herbs, and was the primary predictor of shrub and annual plant species richness. At microscales (0.1 ha plots), spatial patterns of diversity showed a clear unimodal pattern along a climatea??driven productivity gradient and a negative relationship with soil fertility. The strong decline in understory and total diversity at the most productive sites suggests that competitive controls, as predicted, can override climatic controls at this scale. We conclude that this hierarchical, multiscale model provides a sound basis to understand and analyze plant species diversity. Specifically, future research should employ the principles in this paper to explore climatic controls on species richness of different life forms, better quantify environmental heterogeneity in landscapes, and analyze how these largea??scale factors interact with local nonequilibrium dynamics to maintain plant diversity.

THE INTERSECTION OF STABLE AND NON-EQUILIBRIUM TETRAHEDRA IN A MUTUAL 7- COMPONENT SYSTEM OF Li, Na, Rb, T1/Br, C1, NO$sub 3$, SO$sub 4$ (in Russian)

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

Dombrovskaya, N.S.; Khakhlova, N.V.; Alekseeva, E.A.

1961-04-21

The most stable configuration of the mixture of the 16 salts formed from Li, Na, Rb, Tl/Br, Cl, NO/sub 3/, and S0/sub 4/ con ture which however interact, resulting in a stable mixture. On the basis of exchange reactions the following equation has been derived: LiBr + NaNO/sub 3/ + RbCl + 1/2Tl/sub 2/SO/sub 4/ = 1/ 2LiSO/sub 4/ + NaCl + RbNO/sub 3/ + TlBr. In addition, several binary complexes are also formed, such as Li/sub 2/SO/sub 4/ - Rb/sub 2/SO/sub 4/, 4Li/sub 2/SO/ sub 4/ - RbSO /sub 4/, RbCl - 2Li/sub 2/SO/sub 4/ and possible others. Inmore » view of the great interest, the intersection of stable and non-equilibrium tetrahedra consisting of components of both, was experimentally studied by thermai analysis. On the basis of cooling curves the following deflection points have been observed: 453 deg C, precipitation of the first Li/sub 2/SO/sub 4/ crystals; 409 deg , coprecipitation of Li/sub 2/SO/sub 4/ and NaCl; 391 deg , coprecipitation of Li/sub 2/SO/sub 4/, NaCl snd TlBr; and finally at 107 deg , formation of the quaternary eutectic with the previously mentioned salts + RbNO/sub 3/. The microstructures of the stable and non-equilibrium phases are quite similar. (TTT)« less

RR-MR transition of a Type V shock interaction in inviscid double-wedge flow with high-temperature gas effects

NASA Astrophysics Data System (ADS)

Xiong, W.; Li, J.; Zhu, Y.; Luo, X.

2018-07-01

The transition between regular reflection (RR) and Mach reflection (MR) of a Type V shock-shock interaction on a double-wedge geometry with non-equilibrium high-temperature gas effects is investigated theoretically and numerically. A modified shock polar method that involves thermochemical non-equilibrium processes is applied to calculate the theoretical critical angles of transition based on the detachment criterion and the von Neumann criterion. Two-dimensional inviscid numerical simulations are performed correspondingly to reveal the interactive wave patterns, the transition processes, and the critical transition angles. The theoretical and numerical results of the critical transition angles are compared, which shows evident disagreement, indicating that the transition mechanism between RR and MR of a Type V shock interaction is beyond the admissible scope of the classical theory. Numerical results show that the collisions of triple points of the Type V interaction cause the transition instead. Compared with the frozen counterpart, it is found that the high-temperature gas effects lead to a larger critical transition angle and a larger hysteresis interval.

Self-assembly of active colloidal molecules with dynamic function

NASA Astrophysics Data System (ADS)

Soto, Rodrigo; Golestanian, Ramin

2015-05-01

Catalytically active colloids maintain nonequilibrium conditions in which they produce and deplete chemicals and hence effectively act as sources and sinks of molecules. While individual colloids that are symmetrically coated do not exhibit any form of dynamical activity, the concentration fields resulting from their chemical activity decay as 1 /r and produce gradients that attract or repel other colloids depending on their surface chemistry and ambient variables. This results in a nonequilibrium analog of ionic systems, but with the remarkable novel feature of action-reaction symmetry breaking. We study solutions of such chemically active colloids in dilute conditions when they join up to form molecules via generalized ionic bonds and discuss how we can achieve structures with time-dependent functionality. In particular, we study a molecule that adopts a spontaneous oscillatory pattern of conformations and another that exhibits a run-and-tumble dynamics similar to bacteria. Our study shows that catalytically active colloids could be used for designing self-assembled structures that possess dynamical functionalities that are determined by their prescribed three-dimensional structures, a strategy that follows the design principle of proteins.

Vertical detachment energy of hydrated electron based on a modified form of solvent reorganization energy.

PubMed

Wang, Xing-Jian; Zhu, Quan; Li, Yun-Kui; Cheng, Xue-Min; Li, Xiang-Yuan; Fu, Ke-Xiang; He, Fu-Cheng

2010-02-18

In this work, the constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation free energy and solvent reorganization energy in the process of removing the hydrated electron. Within the framework of the continuum model, a modified expression of the vertical detachment energy (VDE) of a hydrated electron in water is formulated. Making use of the approximation of spherical cavity and point charge, the variation tendency of VDE accompanying the size increase of the water cluster has been inspected. Discussions comparing the present form of the VDE and the traditional one and the influence of the cavity radius in either the fixed pattern or the varying pattern on the VDE have been made.

Potential and flux field landscape theory. I. Global stability and dynamics of spatially dependent non-equilibrium systems.

PubMed

Wu, Wei; Wang, Jin

2013-09-28

We established a potential and flux field landscape theory to quantify the global stability and dynamics of general spatially dependent non-equilibrium deterministic and stochastic systems. We extended our potential and flux landscape theory for spatially independent non-equilibrium stochastic systems described by Fokker-Planck equations to spatially dependent stochastic systems governed by general functional Fokker-Planck equations as well as functional Kramers-Moyal equations derived from master equations. Our general theory is applied to reaction-diffusion systems. For equilibrium spatially dependent systems with detailed balance, the potential field landscape alone, defined in terms of the steady state probability distribution functional, determines the global stability and dynamics of the system. The global stability of the system is closely related to the topography of the potential field landscape in terms of the basins of attraction and barrier heights in the field configuration state space. The effective driving force of the system is generated by the functional gradient of the potential field alone. For non-equilibrium spatially dependent systems, the curl probability flux field is indispensable in breaking detailed balance and creating non-equilibrium condition for the system. A complete characterization of the non-equilibrium dynamics of the spatially dependent system requires both the potential field and the curl probability flux field. While the non-equilibrium potential field landscape attracts the system down along the functional gradient similar to an electron moving in an electric field, the non-equilibrium flux field drives the system in a curly way similar to an electron moving in a magnetic field. In the small fluctuation limit, the intrinsic potential field as the small fluctuation limit of the potential field for spatially dependent non-equilibrium systems, which is closely related to the steady state probability distribution functional, is found to be a Lyapunov functional of the deterministic spatially dependent system. Therefore, the intrinsic potential landscape can characterize the global stability of the deterministic system. The relative entropy functional of the stochastic spatially dependent non-equilibrium system is found to be the Lyapunov functional of the stochastic dynamics of the system. Therefore, the relative entropy functional quantifies the global stability of the stochastic system with finite fluctuations. Our theory offers an alternative general approach to other field-theoretic techniques, to study the global stability and dynamics of spatially dependent non-equilibrium field systems. It can be applied to many physical, chemical, and biological spatially dependent non-equilibrium systems.

Optical orientation of the homogeneous nonequilibrium Bose-Einstein condensate of exciton polaritons

NASA Astrophysics Data System (ADS)

Korenev, V. L.

2012-07-01

A simple model, describing the steady state of the nonequilibrium polarization of a homogeneous Bose-Einstein condensate of exciton polaritons, is considered. It explains the suppression of spin splitting of a nonequilibrium polariton condensate in an external magnetic field, the linear polarization, the linear-to-circular polarization conversion, and the unexpected sign of the circular polarization of the condensate all on equal footing. It is shown that inverse effects are possible, to wit, spontaneous circular polarization and the enhancement of spin splitting of a nonequilibrium condensate of polaritons.

Zubarev's Nonequilibrium Statistical Operator Method in the Generalized Statistics of Multiparticle Systems

NASA Astrophysics Data System (ADS)

Glushak, P. A.; Markiv, B. B.; Tokarchuk, M. V.

2018-01-01

We present a generalization of Zubarev's nonequilibrium statistical operator method based on the principle of maximum Renyi entropy. In the framework of this approach, we obtain transport equations for the basic set of parameters of the reduced description of nonequilibrium processes in a classical system of interacting particles using Liouville equations with fractional derivatives. For a classical systems of particles in a medium with a fractal structure, we obtain a non-Markovian diffusion equation with fractional spatial derivatives. For a concrete model of the frequency dependence of a memory function, we obtain generalized Kettano-type diffusion equation with the spatial and temporal fractality taken into account. We present a generalization of nonequilibrium thermofield dynamics in Zubarev's nonequilibrium statistical operator method in the framework of Renyi statistics.

Link prediction based on nonequilibrium cooperation effect

NASA Astrophysics Data System (ADS)

Li, Lanxi; Zhu, Xuzhen; Tian, Hui

2018-04-01

Link prediction in complex networks has become a common focus of many researchers. But most existing methods concentrate on neighbors, and rarely consider degree heterogeneity of two endpoints. Node degree represents the importance or status of endpoints. We describe the large-degree heterogeneity as the nonequilibrium between nodes. This nonequilibrium facilitates a stable cooperation between endpoints, so that two endpoints with large-degree heterogeneity tend to connect stably. We name such a phenomenon as the nonequilibrium cooperation effect. Therefore, this paper proposes a link prediction method based on the nonequilibrium cooperation effect to improve accuracy. Theoretical analysis will be processed in advance, and at the end, experiments will be performed in 12 real-world networks to compare the mainstream methods with our indices in the network through numerical analysis.

Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures.

PubMed

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

2017-09-25

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

Biological plywood film formation from para-nematic liquid crystalline organization.

PubMed

Aguilar Gutierrez, Oscar F; Rey, Alejandro D

2017-11-15

In vitro non-equilibrium chiral phase ordering processes of biomacromolecular solutions offer a systematic and reproducible way of generating material architectures found in Nature, such as biological plywoods. Accelerated progress in biomimetic engineering of mesoscopic plywoods and other fibrous structures requires a fundamental understanding of processing and transport principles. In this work we focus on collagen I based materials and structures to find processing conditions that lead to defect-free collagen films displaying the helicoidal plywood architecture. Here we report experimentally-guided theory and simulations of the chiral phase ordering of collagen molecules through water solvent evaporation of pre-aligned dilute collagen solutions. We develop, implement and a posteriori validate an integrated liquid crystal chiral phase ordering-water transport model that captures the essential features of spatio-temporal chiral structure formation in shrinking film domains due to directed water loss. Three microstructural (texture) modes are identified depending on the particular value of the time-scale ratio defined by collagen rotational diffusion to water translational diffusion. The magnitude of the time scale ratio provides the conditions for the synchronization of the helical axis morphogenesis with the increase in the mesogen concentration due to water loss. Slower than critical water removal rates leads to internal multiaxial cellular patterns, reminiscent of the classical columnar-equiaxed metallurgical casting structures. Excessive water removal rates lead to destabilization of the chiral axis and multidomain defected films. The predictions of the integrated model are in qualitative agreement with experimental results and can potentially guide solution processing of other bio-related mesogenic solutions that seek to mimic the architecture of biological fibrous composites.

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.

Nanostructures nucleation in carbon-metal gaseous phase: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Galiullina, G. M.; Orekhov, N. D.; Stegailov, V. V.

2018-01-01

We perform nonequilibrium molecular dynamics simulation of carbon nanoclusters nucleation and early stages of growth from the gaseous phase. We analyze the catalytic effect of iron atoms on the nucleation kinetics and structure of the resultant nanoparticles. Reactive Force Field (ReaxFF) is used in the simulations for the description of bond formation and dissociation during the nucleation process at the nanoscale. The catalytic effect of iron reveals itself even on nanosecond simulation times: iron atoms accelerate the process of clustering but result in less graphitized carbon structures.

New phenomena in non-equilibrium quantum physics

NASA Astrophysics Data System (ADS)

Kitagawa, Takuya

From its beginning in the early 20th century, quantum theory has become progressively more important especially due to its contributions to the development of technologies. Quantum mechanics is crucial for current technology such as semiconductors, and also holds promise for future technologies such as superconductors and quantum computing. Despite of the success of quantum theory, its applications have been mostly limited to equilibrium or static systems due to 1. lack of experimental controllability of non-equilibrium quantum systems 2. lack of theoretical frameworks to understand non-equilibrium dynamics. Consequently, physicists have not yet discovered too many interesting phenomena in non-equilibrium quantum systems from both theoretical and experimental point of view and thus, non-equilibrium quantum physics did not attract too much attentions. The situation has recently changed due to the rapid development of experimental techniques in condensed matter as well as cold atom systems, which now enables a better control of non-equilibrium quantum systems. Motivated by this experimental progress, we constructed theoretical frameworks to study three different non-equilibrium regimes of transient dynamics, steady states and periodically drives. These frameworks provide new perspectives for dynamical quantum process, and help to discover new phenomena in these systems. In this thesis, we describe these frameworks through explicit examples and demonstrate their versatility. Some of these theoretical proposals have been realized in experiments, confirming the applicability of the theories to realistic experimental situations. These studies have led to not only the improved fundamental understanding of non-equilibrium processes in quantum systems, but also suggested entirely different venues for developing quantum technologies.

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

NASA Technical Reports Server (NTRS)

Yeh, Leehwa

1993-01-01

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

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1991-01-01

The primary tasks performed are: (1) the development of a second order local thermodynamic nonequilibrium (LTNE) model for atoms; (2) the continued development of vibrational nonequilibrium models; and (3) the development of a new multicomponent diffusion model. In addition, studies comparing these new models with previous models and results were conducted and reported.

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

NASA Astrophysics Data System (ADS)

Kawai, Soshi; Larsson, Johan

2013-01-01

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

Numerical study of nonequilibrium plasma assisted detonation initiation in detonation tube

NASA Astrophysics Data System (ADS)

Zhou, Siyin; Wang, Fang; Che, Xueke; Nie, Wansheng

2016-12-01

Nonequilibrium plasma has shown great merits in ignition and combustion nowadays, which should be especially useful for hypersonic propulsion. A coaxial electrodes configuration was established to investigate the effect of alternating current (AC) dielectric barrier discharge nonequilibrium plasma on the detonation initiation process in a hydrogen-oxygen mixture. A discharge simulation-combustion simulation loosely coupled method was used to simulate plasma assisted detonation initiation. First, the dielectric barrier discharge in the hydrogen-oxygen mixture driven by an AC voltage was simulated, which takes 17 kinds of particles (including positively charged particles, negatively charged particles, and neutral particles) and 47 reactions into account. The temporal and spatial characteristics of the discharge products were obtained. Then, the discharge products were incorporated into the combustion model of a detonation combustor as the initial conditions for the later detonation initiation simulation. Results showed that the number density distributions of plasma species are different in space and time, and develop highly nonuniformly from high voltage electrode to grounded electrode at certain times. All the active species reach their highest concentration at approximately 0.6T (T denotes a discharge cycle). Compared with the no plasma case, the differences of flowfield shape mainly appear in the early stage of the deflagration to detonation transition process. None of the sub-processes (including the very slow combustion, deflagration, over-driven detonation, detonation decay, and propagation of a self-sustained stable detonation wave) have been removed by the plasma. After the formation of a C-J detonation wave, the whole flowfield remains unchanged. With the help of plasma, the deflagration to detonation transition (DDT) time and distance are reduced by about 11.6% and 12.9%, respectively, which should be attributed to the active particles effect of nonequilibrium plasma and the local turbulent enhancing effect by the spatial characteristics of discharge. In addition, as the duration of forming a shock wave in the combustor is shortened by approximately 8.1%, it can be inferred that the plasma accelerates the DDT process more significantly before the flow becomes supersonic.

Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems

NASA Astrophysics Data System (ADS)

Schinabeck, C.; Erpenbeck, A.; Härtle, R.; Thoss, M.

2016-11-01

Within the hierarchical quantum master equation (HQME) framework, an approach is presented, which allows a numerically exact description of nonequilibrium charge transport in nanosystems with strong electronic-vibrational coupling. The method is applied to a generic model of vibrationally coupled transport considering a broad spectrum of parameters ranging from the nonadiabatic to the adiabatic regime and including both resonant and off-resonant transport. We show that nonequilibrium effects are important in all these regimes. In particular, in the off-resonant transport regime, the inelastic cotunneling signal is analyzed for a vibrational mode in full nonequilibrium, revealing a complex interplay of different transport processes and deviations from the commonly used G0/2 rule of thumb. In addition, the HQME approach is used to benchmark approximate master equation and nonequilibrium Green's function methods.

Non-equilibrium STLS approach to transport properties of single impurity Anderson model

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

Rezai, Raheleh, E-mail: R_Rezai@sbu.ac.ir; Ebrahimi, Farshad, E-mail: Ebrahimi@sbu.ac.ir

In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron–electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in themore » non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current–voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron–electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U{sup 2} IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior. -- Highlights: •We introduce for the first time the non-equilibrium method of STLS for Hubbard type models. •We determine the transport properties of SIAM using the non-equilibrium STLS method. •We compare our results with order-U2 IPT and NRG. •We show that non-equilibrium STLS, contrary to the GW and self-consistent RPA, produces the two Hubbard peaks in DOS. •We show that the method keeps the universal scaling behavior and correct exponential behavior of Kondo temperature.« less

Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium.

PubMed

Netz, Roland R

2018-05-14

An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium parameter α from experimental spectral response and fluctuation data.

Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium

NASA Astrophysics Data System (ADS)

Netz, Roland R.

2018-05-01

An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium parameter α from experimental spectral response and fluctuation data.

Flux-split algorithms for flows with non-equilibrium chemistry and vibrational relaxation

NASA Technical Reports Server (NTRS)

Grossman, B.; Cinnella, P.

1990-01-01

The present consideration of numerical computation methods for gas flows with nonequilibrium chemistry thermodynamics gives attention to an equilibrium model, a general nonequilibrium model, and a simplified model based on vibrational relaxation. Flux-splitting procedures are developed for the fully-coupled inviscid equations encompassing fluid dynamics and both chemical and internal energy-relaxation processes. A fully coupled and implicit large-block structure is presented which embodies novel forms of flux-vector split and flux-difference split algorithms valid for nonequilibrium flow; illustrative high-temperature shock tube and nozzle flow examples are given.

Nonlinear Wavelength Selection in Surface Faceting under Electromigration

NASA Astrophysics Data System (ADS)

Barakat, Fatima; Martens, Kirsten; Pierre-Louis, Olivier

2012-08-01

We report on the control of the faceting of crystal surfaces by means of surface electromigration. When electromigration reinforces the faceting instability, we find perpetual coarsening with a wavelength increasing as t1/2. For strongly stabilizing electromigration, the surface is stable. For weakly stabilizing electromigration, a cellular pattern is obtained, with a nonlinearly selected wavelength. The selection mechanism is not caused by an instability of steady states, as suggested by previous works in the literature. Instead, the dynamics is found to exhibit coarsening before reaching a continuous family of stable nonequilibrium steady states.

Self-organized Motion During Dictyostelium amoebae aggregation

NASA Astrophysics Data System (ADS)

Levine, Herbert

2004-03-01

After starvation, amoeba of the cellular slime mold Dictyostelium discoideum aggregate to form rudimentary multicellular organisms. The coordination of the individual motions of hundreds of thousands of individual cells is an important ingredient in the success of this process. This coordination is accomplished by chemical signaling during the early stages and by direct cell-cell interactions once the cells reach the nascent mound. This talk will review the basic nonequilibrium physics underlying the spatial patterns formed by these cooperative motions, including high-density incoming streams and spontaneously rotating mounds.

Further considerations on the thermal stabilization of the nuclear matrix in mouse erythroleukemia cells.

PubMed

Martelli, A M; Falcieri, E; Gobbi, P; Manzoli, L; Cataldi, A; Rana, R A; Cocco, L

1992-04-01

The morphology and the polypeptide composition of the nuclear matrix obtained from 37 degrees C incubated nuclei has been studied in mouse erythroleukemia cells. From a structural point of view, in the absence of heat treatment, the matrix lacked identifiable nucleolar remnants and the internal fibrogranular meshwork whereas a peripheral lamina was seen. On the contrary, the matrix obtained from heat exposed nuclei displayed very electrondense nucleolar remnants and an abundant inner network. These results were obtained irrespective of the type of extracting agent (2M NaCl or 0.2 M (NH4)2SO4) used to remove histones and other soluble proteins. The heat stabilization of the matrix could not be prevented by sulfhydryl blocking chemicals such as iodoacetamide and n-ethylmaleimide, thus suggesting that heat does not stabilize the matrix by inducing the formation of disulfide bonds. Only limited differences in the polypeptide pattern of matrix isolated under different conditions were seen using one-dimensional pore gradient polyacrylamide gels stained with both Coomassie Brilliant Blue and silver despite the fact that the matrix fraction from heat treated nuclei retained about three fold more protein in comparison with controls. The same results were obtained also by means of two-dimensional non-equilibrium gel electrophoresis.

Non-equilibrium dog-flea model

NASA Astrophysics Data System (ADS)

Ackerson, Bruce J.

2017-11-01

We develop the open dog-flea model to serve as a check of proposed non-equilibrium theories of statistical mechanics. The model is developed in detail. Then it is applied to four recent models for non-equilibrium statistical mechanics. Comparison of the dog-flea solution with these different models allows checking claims and giving a concrete example of the theoretical models.

Thermochemical Modeling of Nonequilibrium Oxygen Flows

NASA Astrophysics Data System (ADS)

Neitzel, Kevin Joseph

The development of hypersonic vehicles leans heavily on computational simulation due to the high enthalpy flow conditions that are expensive and technically challenging to replicate experimentally. The accuracy of the nonequilibrium modeling in the computer simulations dictates the design margin that is required for the thermal protection system and flight dynamics. Previous hypersonic vehicles, such as Apollo and the Space Shuttle, were primarily concerned with re-entry TPS design. The strong flow conditions of re-entry, involving Mach numbers of 25, quickly dissociate the oxygen molecules in air. Sustained flight, hypersonic vehicles will be designed to operate in Mach number ranges of 5 to 10. The oxygen molecules will not quickly dissociate and will play an important role in the flow field behavior. The development of nonequilibrium models of oxygen is crucial for limiting modeling uncertainty. Thermochemical nonequilibrium modeling is investigated for oxygen flows. Specifically, the vibrational relaxation and dissociation behavior that dominate the nonequilibrium physics in this flight regime are studied in detail. The widely used two-temperature (2T) approach is compared to the higher fidelity and more computationally expensive state-to-state (STS) approach. This dissertation utilizes a wide range of rate sources, including newly available STS rates, to conduct a comprehensive study of modeling approaches for hypersonic nonequilibrium thermochemical modeling. Additionally, the physical accuracy of the computational methods are assessed by comparing the numerical results with available experimental data. The numerical results and experimental measurements present strong nonequilibrium, and even non-Boltzmann behavior in the vibrational energy mode for the sustained hypersonic flight regime. The STS approach is able to better capture the behavior observed in the experimental data, especially for stronger nonequilibrium conditions. Additionally, a reduced order model (ROM) modification to the 2T model is developed to improve the capability of the 2T approach framework.

Generalized nonequilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Ke, Youqi

2016-07-01

Electron transport properties of nanoelectronics can be significantly influenced by the inevitable and randomly distributed impurities/defects. For theoretical simulation of disordered nanoscale electronics, one is interested in both the configurationally averaged transport property and its statistical fluctuation that tells device-to-device variability induced by disorder. However, due to the lack of an effective method to do disorder averaging under the nonequilibrium condition, the important effects of disorders on electron transport remain largely unexplored or poorly understood. In this work, we report a general formalism of Green's function based nonequilibrium effective medium theory to calculate the disordered nanoelectronics. In this method, based on a generalized coherent potential approximation for the Keldysh nonequilibrium Green's function, we developed a generalized nonequilibrium vertex correction method to calculate the average of a two-Keldysh-Green's-function correlator. We obtain nine nonequilibrium vertex correction terms, as a complete family, to express the average of any two-Green's-function correlator and find they can be solved by a set of linear equations. As an important result, the averaged nonequilibrium density matrix, averaged current, disorder-induced current fluctuation, and averaged shot noise, which involve different two-Green's-function correlators, can all be derived and computed in an effective and unified way. To test the general applicability of this method, we applied it to compute the transmission coefficient and its fluctuation with a square-lattice tight-binding model and compared with the exact results and other previously proposed approximations. Our results show very good agreement with the exact results for a wide range of disorder concentrations and energies. In addition, to incorporate with density functional theory to realize first-principles quantum transport simulation, we have also derived a general form of conditionally averaged nonequilibrium Green's function for multicomponent disorders.

A survey of upwind methods for flows with equilibrium and non-equilibrium chemistry and thermodynamics

NASA Technical Reports Server (NTRS)

Grossman, B.; Garrett, J.; Cinnella, P.

1989-01-01

Several versions of flux-vector split and flux-difference split algorithms were compared with regard to general applicability and complexity. Test computations were performed using curve-fit equilibrium air chemistry for an M = 5 high-temperature inviscid flow over a wedge, and an M = 24.5 inviscid flow over a blunt cylinder for test computations; for these cases, little difference in accuracy was found among the versions of the same flux-split algorithm. For flows with nonequilibrium chemistry, the effects of the thermodynamic model on the development of flux-vector split and flux-difference split algorithms were investigated using an equilibrium model, a general nonequilibrium model, and a simplified model based on vibrational relaxation. Several numerical examples are presented, including nonequilibrium air chemistry in a high-temperature shock tube and nonequilibrium hydrogen-air chemistry in a supersonic diffuser.

Unsteady Computational Tests of a Non-Equilibrium

NASA Astrophysics Data System (ADS)

Jirasek, Adam; Hamlington, Peter; Lofthouse, Andrew; Usafa Collaboration; Cu Boulder Collaboration

2017-11-01

A non-equilibrium turbulence model is assessed on simulations of three practically-relevant unsteady test cases; oscillating channel flow, transonic flow around an oscillating airfoil, and transonic flow around the Benchmark Super-Critical Wing. The first case is related to piston-driven flows while the remaining cases are relevant to unsteady aerodynamics at high angles of attack and transonic speeds. Non-equilibrium turbulence effects arise in each of these cases in the form of a lag between the mean strain rate and Reynolds stresses, resulting in reduced kinetic energy production compared to classical equilibrium turbulence models that are based on the gradient transport (or Boussinesq) hypothesis. As a result of the improved representation of unsteady flow effects, the non-equilibrium model provides substantially better agreement with available experimental data than do classical equilibrium turbulence models. This suggests that the non-equilibrium model may be ideally suited for simulations of modern high-speed, high angle of attack aerodynamics problems.

Dynamic relaxation of a levitated nanoparticle from a non-equilibrium steady state.

PubMed

Gieseler, Jan; Quidant, Romain; Dellago, Christoph; Novotny, Lukas

2014-05-01

Fluctuation theorems are a generalization of thermodynamics on small scales and provide the tools to characterize the fluctuations of thermodynamic quantities in non-equilibrium nanoscale systems. They are particularly important for understanding irreversibility and the second law in fundamental chemical and biological processes that are actively driven, thus operating far from thermal equilibrium. Here, we apply the framework of fluctuation theorems to investigate the important case of a system relaxing from a non-equilibrium state towards equilibrium. Using a vacuum-trapped nanoparticle, we demonstrate experimentally the validity of a fluctuation theorem for the relative entropy change occurring during relaxation from a non-equilibrium steady state. The platform established here allows non-equilibrium fluctuation theorems to be studied experimentally for arbitrary steady states and can be extended to investigate quantum fluctuation theorems as well as systems that do not obey detailed balance.

Foundations of atmospheric pressure non-equilibrium plasmas

NASA Astrophysics Data System (ADS)

Bruggeman, Peter J.; Iza, Felipe; Brandenburg, Ronny

2017-12-01

Non-equilibrium plasmas have been intensively studied over the past century in the context of material processing, environmental remediation, ozone generation, excimer lamps and plasma display panels. Research on atmospheric pressure non-equilibrium plasmas intensified over the last two decades leading to a large variety of plasma sources that have been developed for an extended application range including chemical conversion, medicine, chemical analysis and disinfection. The fundamental understanding of these discharges is emerging but there remain a lot of unexplained phenomena in these intrinsically complex plasmas. The properties of non-equilibrium plasmas at atmospheric pressure span over a huge range of electron densities as well as heavy particle and electron temperatures. This paper provides an overview of the key underlying processes that are important for the generation and stabilization of atmospheric pressure non-equilibrium plasmas. The unique physical and chemical properties of theses discharges are also summarized.

Theory of chemical kinetics and charge transfer based on nonequilibrium thermodynamics.

PubMed

Bazant, Martin Z

2013-05-21

Advances in the fields of catalysis and electrochemical energy conversion often involve nanoparticles, which can have kinetics surprisingly different from the bulk material. Classical theories of chemical kinetics assume independent reactions in dilute solutions, whose rates are determined by mean concentrations. In condensed matter, strong interactions alter chemical activities and create variations that can dramatically affect the reaction rate. The extreme case is that of a reaction coupled to a phase transformation, whose kinetics must depend not only on the order parameter but also on its gradients at phase boundaries. Reaction-driven phase transformations are common in electrochemistry, when charge transfer is accompanied by ion intercalation or deposition in a solid phase. Examples abound in Li-ion, metal-air, and lead-acid batteries, as well as metal electrodeposition-dissolution. Despite complex thermodynamics, however, the standard kinetic model is the Butler-Volmer equation, based on a dilute solution approximation. The Marcus theory of charge transfer likewise considers isolated reactants and neglects elastic stress, configurational entropy, and other nonidealities in condensed phases. The limitations of existing theories recently became apparent for the Li-ion battery material LixFePO4 (LFP). It has a strong tendency to separate into Li-rich and Li-poor solid phases, which scientists believe limits its performance. Chemists first modeled phase separation in LFP as an isotropic "shrinking core" within each particle, but experiments later revealed striped phase boundaries on the active crystal facet. This raised the question: What is the reaction rate at a surface undergoing a phase transformation? Meanwhile, dramatic rate enhancement was attained with LFP nanoparticles, and classical battery models could not predict the roles of phase separation and surface modification. In this Account, I present a general theory of chemical kinetics, developed over the past 7 years, which is capable of answering these questions. The reaction rate is a nonlinear function of the thermodynamic driving force, the free energy of reaction, expressed in terms of variational chemical potentials. The theory unifies and extends the Cahn-Hilliard and Allen-Cahn equations through a master equation for nonequilibrium chemical thermodynamics. For electrochemistry, I have also generalized both Marcus and Butler-Volmer kinetics for concentrated solutions and ionic solids. This new theory provides a quantitative description of LFP phase behavior. Concentration gradients and elastic coherency strain enhance the intercalation rate. At low currents, the charge-transfer rate is focused on exposed phase boundaries, which propagate as "intercalation waves", nucleated by surface wetting. Unexpectedly, homogeneous reactions are favored above a critical current and below a critical size, which helps to explain the rate capability of LFP nanoparticles. Contrary to other mechanisms, elevated temperatures and currents may enhance battery performance and lifetime by suppressing phase separation. The theory has also been extended to porous electrodes and could be used for battery engineering with multiphase active materials. More broadly, the theory describes nonequilibrium chemical systems at mesoscopic length and time scales, beyond the reach of molecular simulations and bulk continuum models. The reaction rate is consistently defined for inhomogeneous, nonequilibrium states, for example, with phase separation, large electric fields, or mechanical stresses. This research is also potentially applicable to fluid extraction from nanoporous solids, pattern formation in electrophoretic deposition, and electrochemical dynamics in biological cells.

The Introduction of substitutional and non-substitutional dopants into MgB2 in high pressure/Temperature or non-equilibrium regimes

NASA Astrophysics Data System (ADS)

Sumption, Mike

2013-03-01

In an attempt to study the effect of doping of MgB2 under conditions leading to efficient doping, we used both an high temperature/high pressure induction furnace to dope into MgB2 bulks at temperatures up to 1600 C and 1500 Psi, and thin film, PLD multilayer and mixed layer film fabrication. The high temperature/high pressure formation was used to explore the solubility at high temperatures of various dopants, and the thin film formation was an attempt to use non-equilibrium conditions to inject dopants more effectively. The dopants used were C, Ti, and Zr. C was seen to reach a maximal level at 4 at% C site substituted into MgB2, as evidenced by EPMA and XRD results. Zr, of interest as a possible Mg site substitution in MgB2 was not seen to enter into the MgB2 phase (instead segregating) in the bulk high temperature/high pressure experiments, but was seen to enter in during PLD, as evidenced by STEM and XRD results. Ti additions were attempted in the high pressures and temperature rig, with some evidence for dopant introduction. Critical field measurements on the Zr doped samples where seen to suppress Bc2 for all except very low levels of Ti addition, presumably associated with the much greater doping efficiency. This work was supported by the U.S. Department of Energy, High Energy Physics university Grant No. DE-FG02-95ER40900

Effect of alloy addition and growth conditions on the formation of Mg-based bioabsorbable thin films

NASA Astrophysics Data System (ADS)

Pursel, Sean M.; Petrilli, John D.; Horn, Mark W.; Shaw, Barbara A.

2008-08-01

Magnesium is an essential mineral in the human body and has recently been studied as a bioabsorbable material for use in cardiac stents. New areas of application can be found in bone plates, bone screws, and orthopedic implants. Magnesium alone has a corrosion rate much too high for use in such applications and has been alloyed with various elements to improve corrosion resistance. The use of vapor deposition to create Mg alloys for the above applications has not been attempted although certain properties of non-equilibrium alloys, namely corrosion resistance, can be improved. Using vapor deposition the characterization of the growth of magnesium alloy thin films has been done utilizing various alloying elements, substrate temperatures, post-deposition treatments, and substrate positions. The results point towards a growth mode controlled by crystallization of the Mg. Mg Sculptured thin films (STFs) are used to demonstrate these effects and potential solutions while also providing a route to control nanoscale surface morphology to enhance cell growth, cell attachment, and absorption properties. The results of the study are presented in terms of x-ray diffraction data, microscopy analysis of growth evolution, and corrosion testing. This magnesium alloy research utilizes a dual source deposition method that has also provided insight about some of the growth modes of other alloy STFs. Engineering of surface morphology using dip coatings and etching has been used in biomedical materials to enhance certain application specific surface properties. STF technology potentially provides a path to merge the advantages of non-equilibrium alloy formation and engineering nanoscale surface morphology.

Vegetation ecogeomorphology, dynamic equilibrium, and disturbance: chapter 7

USGS Publications Warehouse

Hupp, Cliff R.

2013-01-01

Early ecologists understood the need to document geomorphic form and process to explain plant species distributions. Although this relationship has been acknowledged for over a century, with the exception of a few landmark papers, only the past few decades have experienced intensive research on this interdisciplinary topic. Here the authors provide a summary of the intimate relations between vegetation and geomorphic/process on hillslopes and fluvial systems. These relations are separated into systems (primarily fluvial) in dynamic equilibrium and those that are in nonequilibrium conditions including the impacts of various human disturbances affecting landforms, geomorphic processes, and interrelated, attendant vegetation patterns and processes. The authors conclude with a conceptual model of stream regime focusing on sediment deposition, erosion, and equilibrium that can be expanded to organize and predict vegetation patterns and life history strategies.

Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes.

PubMed

Wang, Rulin; Zhang, Yu; Bi, Fuzhen; Frauenheim, Thomas; Chen, GuanHua; Yam, ChiYung

2016-07-21

Understanding of the electroluminescence (EL) mechanism in optoelectronic devices is imperative for further optimization of their efficiency and effectiveness. Here, a quantum mechanical approach is formulated for modeling the EL processes in nanoscale light emitting diodes (LED). Based on non-equilibrium Green's function quantum transport equations, interactions with the electromagnetic vacuum environment are included to describe electrically driven light emission in the devices. The presented framework is illustrated by numerical simulations of a silicon nanowire LED device. EL spectra of the nanowire device under different bias voltages are obtained and, more importantly, the radiation pattern and polarization of optical emission can be determined using the current approach. This work is an important step forward towards atomistic quantum mechanical modeling of the electrically induced optical response in nanoscale systems.

Pattern does not equal process: what does patch occupancy really tell us about metapopulation dynamics?

PubMed

Clinchy, Michael; Haydon, Daniel T; Smith, Andrew T

2002-04-01

Patch occupancy surveys are commonly used to parameterize metapopulation models. If isolation predicts patch occupancy, this is generally attributed to a balance between distance-dependent recolonization and spatially independent extinctions. We investigated whether similar patterns could also be generated by a process of spatially correlated extinctions following a unique colonization event (analogous to nonequilibrium processes in island biogeography). We simulated effects of spatially correlated extinctions on patterns of patch occupancy among pikas (Ochotona princeps) at Bodie, California, using randomly located extinction disks to represent the likely effects of predation. Our simulations produced similar patterns to those cited as evidence of balanced metapopulation dynamics. Simulations using a variety of disk sizes and patch configurations confirmed that our results are potentially applicable to a broad range of species and sites. Analyses of the observed patterns of patch occupancy at Bodie revealed little evidence of rescue effects and strong evidence that most recolonizations are ephemeral in nature. Persistence will be overestimated if static or declining patterns of patch occupancy are mistakenly attributed to dynamically stable metapopulation processes. Consequently, simple patch occupancy surveys should not be considered as substitutes for detailed experimental tests of hypothesized population processes, particularly when conservation concerns are involved.

Nonequilibrium itinerant-electron magnetism: A time-dependent mean-field theory

NASA Astrophysics Data System (ADS)

Secchi, A.; Lichtenstein, A. I.; Katsnelson, M. I.

2016-08-01

We study the dynamical magnetic susceptibility of a strongly correlated electronic system in the presence of a time-dependent hopping field, deriving a generalized Bethe-Salpeter equation that is valid also out of equilibrium. Focusing on the single-orbital Hubbard model within the time-dependent Hartree-Fock approximation, we solve the equation in the nonequilibrium adiabatic regime, obtaining a closed expression for the transverse magnetic susceptibility. From this, we provide a rigorous definition of nonequilibrium (time-dependent) magnon frequencies and exchange parameters, expressed in terms of nonequilibrium single-electron Green's functions and self-energies. In the particular case of equilibrium, we recover previously known results.

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.

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

Wu, Wei; Wang, Jin, E-mail: jin.wang.1@stonybrook.edu; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022 Changchun, China and College of Physics, Jilin University, 130021 Changchun

We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic andmore » thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series.« less

Nonequilibrium excitations and transport of Dirac electrons in electric-field-driven graphene

NASA Astrophysics Data System (ADS)

Li, Jiajun; Han, Jong E.

2018-05-01

We investigate nonequilibrium excitations and charge transport in charge-neutral graphene driven with dc electric field by using the nonequilibrium Green's-function technique. Due to the vanishing Fermi surface, electrons are subject to nontrivial nonequilibrium excitations such as highly anisotropic momentum distribution of electron-hole pairs, an analog of the Schwinger effect. We show that the electron-hole excitations, initiated by the Landau-Zener tunneling with a superlinear I V relation I ∝E3 /2 , reaches a steady state dominated by the dissipation due to optical phonons, resulting in a marginally sublinear I V with I ∝E , in agreement with recent experiments. The linear I V starts to show the sign of current saturation as the graphene is doped away from the Dirac point, and recovers the semiclassical relation for the saturated velocity. We give a detailed discussion on the nonequilibrium charge creation and the relation between the electron-phonon scattering rate and the electric field in the steady-state limit. We explain how the apparent Ohmic I V is recovered near the Dirac point. We propose a mechanism where the peculiar nonequilibrium electron-hole creation can be utilized in a infrared device.

Modeling of nonequilibrium CO Fourth-Positive and CN Violet emission in CO2-N2 gases

NASA Astrophysics Data System (ADS)

Johnston, C. O.; Brandis, A. M.

2014-12-01

This work develops a chemical kinetic rate model for simulating nonequilibrium radiation from CO2-N2 gases, representative of Mars or Venus entry shock layers. Using recent EAST shock tube measurements of nonequilibrium CO 4th Positive and CN Violet emission at pressures and velocities ranging from 0.10 to 1.0 Torr and 6 to 8 km/s, the rate model is developed through an optimization procedure that minimizes the disagreement between the measured and simulated nonequilibrium radiance profiles. Only the dissociation rates of CO2, CO, and NO, along with the CN + O and CO + N rates were treated as unknown in this optimization procedure, as the nonequilibrium radiance was found to be most sensitive to them. The other rates were set to recent values from the literature. Increases in over a factor of 5 in the CO dissociation rate relative to the previous widely used value were found to provide the best agreement with measurements, while the CO2 rate was not changed. The developed model is found to capture the measured nonequilibrium radiance of CO 4th Positive and CN Violet within error bars of ±30%.

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.

Role of conviction in nonequilibrium models of opinion formation

NASA Astrophysics Data System (ADS)

Crokidakis, Nuno; Anteneodo, Celia

2012-12-01

We analyze the critical behavior of a class of discrete opinion models in the presence of disorder. Within this class, each agent opinion takes a discrete value (±1 or 0) and its time evolution is ruled by two terms, one representing agent-agent interactions and the other the degree of conviction or persuasion (a self-interaction). The mean-field limit, where each agent can interact evenly with any other, is considered. Disorder is introduced in the strength of both interactions, with either quenched or annealed random variables. With probability p (1-p), a pairwise interaction reflects a negative (positive) coupling, while the degree of conviction also follows a binary probability distribution (two different discrete probability distributions are considered). Numerical simulations show that a nonequilibrium continuous phase transition, from a disordered state to a state with a prevailing opinion, occurs at a critical point pc that depends on the distribution of the convictions, with the transition being spoiled in some cases. We also show how the critical line, for each model, is affected by the update scheme (either parallel or sequential) as well as by the kind of disorder (either quenched or annealed).

Combined operando X-ray diffraction–electrochemical impedance spectroscopy detecting solid solution reactions of LiFePO4 in batteries

PubMed Central

Hess, Michael; Sasaki, Tsuyoshi; Villevieille, Claire; Novák, Petr

2015-01-01

Lithium-ion batteries are widely used for portable applications today; however, often suffer from limited recharge rates. One reason for such limitation can be a reduced active surface area during phase separation. Here we report a technique combining high-resolution operando synchrotron X-ray diffraction coupled with electrochemical impedance spectroscopy to directly track non-equilibrium intermediate phases in lithium-ion battery materials. LiFePO4, for example, is known to undergo phase separation when cycled under low-current-density conditions. However, operando X-ray diffraction under ultra-high-rate alternating current and direct current excitation reveal a continuous but current-dependent, solid solution reaction between LiFePO4 and FePO4 which is consistent with previous experiments and calculations. In addition, the formation of a preferred phase with a composition similar to the eutectoid composition, Li0.625FePO4, is evident. Even at a low rate of 0.1C, ∼20% of the X-ray diffractogram can be attributed to non-equilibrium phases, which changes our understanding of the intercalation dynamics in LiFePO4. PMID:26345306

Combined operando X-ray diffraction-electrochemical impedance spectroscopy detecting solid solution reactions of LiFePO4 in batteries.

PubMed

Hess, Michael; Sasaki, Tsuyoshi; Villevieille, Claire; Novák, Petr

2015-09-08

Lithium-ion batteries are widely used for portable applications today; however, often suffer from limited recharge rates. One reason for such limitation can be a reduced active surface area during phase separation. Here we report a technique combining high-resolution operando synchrotron X-ray diffraction coupled with electrochemical impedance spectroscopy to directly track non-equilibrium intermediate phases in lithium-ion battery materials. LiFePO4, for example, is known to undergo phase separation when cycled under low-current-density conditions. However, operando X-ray diffraction under ultra-high-rate alternating current and direct current excitation reveal a continuous but current-dependent, solid solution reaction between LiFePO4 and FePO4 which is consistent with previous experiments and calculations. In addition, the formation of a preferred phase with a composition similar to the eutectoid composition, Li0.625FePO4, is evident. Even at a low rate of 0.1C, ∼20% of the X-ray diffractogram can be attributed to non-equilibrium phases, which changes our understanding of the intercalation dynamics in LiFePO4.

Simulating 3D Stellar Winds and Diffuse X-ray Emissions from Gases in Non-equilibrium Ionization State

NASA Astrophysics Data System (ADS)

Long, Min; Sun, Wei; Niu, Shu; Zhou, Xin; Ji, Li

2017-08-01

We investigate the physical properties of stellar winds launched in super stellar clusters (SSCs). Chandra observations have detected the presence of diffuse X-ray emission caused by hot gas from such winds in SSCs, and provide the best probe for understanding interactions between the stellar winds and the complex nursery regions. However, the details of the origin of cluster winds, the mass and energy ejection, the formation of diffuse X-ray emission, the fraction of winds contribution to the distribution of diffuse X-ray emission still remain unclear. We developed a multiphysics hydrodynamic model including self-gravity, head conduction and performed 3D simulations with an unprecedented grid resolution due to adaptive mesh refinement (AMR) capability in a case study of NGC 3603, as a supplement to the analysis of the archived 500 ks Chandra observations. The synthetic emission will be computed by assuming the gas in a non-equilibrium ionization (NEI) state indicated by Chandra observation, not coronal ionization equilibrium (CIE) that most works assumed, by using a customized NEI calculation module based on AtomDB. The results will be compared to the Chandra observations.

Watching hydrogen-bond dynamics in a β-turn by transient two-dimensional infrared spectroscopy

NASA Astrophysics Data System (ADS)

Kolano, Christoph; Helbing, Jan; Kozinski, Mariusz; Sander, Wolfram; Hamm, Peter

2006-11-01

X-ray crystallography and nuclear magnetic resonance measurements provide us with atomically resolved structures of an ever-growing number of biomolecules. These static structural snapshots are important to our understanding of biomolecular function, but real biomolecules are dynamic entities that often exploit conformational changes and transient molecular interactions to perform their tasks. Nuclear magnetic resonance methods can follow such structural changes, but only on millisecond timescales under non-equilibrium conditions. Time-resolved X-ray crystallography has recently been used to monitor the photodissociation of CO from myoglobin on a subnanosecond timescale, yet remains challenging to apply more widely. In contrast, two-dimensional infrared spectroscopy, which maps vibrational coupling between molecular groups and hence their relative positions and orientations, is now routinely used to study equilibrium processes on picosecond timescales. Here we show that the extension of this method into the non-equilibrium regime allows us to observe in real time in a short peptide the weakening of an intramolecular hydrogen bond and concomitant opening of a β-turn. We find that the rate of this process is two orders of magnitude faster than the `folding speed limit' established for contact formation between protein side chains.

Template-assisted mineral formation via an amorphous liquid phase precursor route

NASA Astrophysics Data System (ADS)

Amos, Fairland F.

The search for alternative routes to synthesize inorganic materials has led to the biomimetic route of producing ceramics. In this method, materials are manufactured at ambient temperatures and in aqueous solutions with soluble additives and insoluble matrix, similar to the biological strategy for the formation of minerals by living organisms. Using this approach, an anionic polypeptide additive was used to induce an amorphous liquid-phase precursor to either calcium carbonate or calcium phosphate. This precursor was then templated on either organic or inorganic substrates. Non-equilibrium morphologies, such as two-dimensional calcium carbonate films, one-dimensional calcium carbonate mesostructures and "molten" calcium phosphate spherulites were produced, which are not typical of the traditional (additive-free) solution grown crystals in the laboratory. In the study of calcium carbonate, the amorphous calcium carbonate mineral formed via the liquid-phase precursor, either underwent a dissolution-recrystallization event or a pseudo-solid-state transformation to produce different morphologies and polymorphs of the mineral. Discrete or aggregate calcite crystals were formed via the dissolution of the amorphous phase to allow the reprecipitation of the stable crystal. Non-equilibrium morphologies, e.g., films, mesotubules and mesowires were templated using organic and inorganic substrates and compartments. These structures were generated via an amorphous solid to crystalline solid transformation. Single crystalline tablets and mesowires of aragonite, which are reported to be found only in nature as skeletal structures of marine organisms, such as mollusk nacre and echinoderm teeth, were successfully synthesized. These biomimetic structures were grown via the polymer-induced liquid-phase precursor route in the presence of magnesium. Only low magnesium-bearing calcite was formed in the absence of the polymer. A similar approach of using a polymeric additive was implemented in calcium phosphate. Spherulitic crystals and films, seemingly formed from a molten state, were produced. These structures served as nucleating surfaces for the radial formation of calcium oxalate minerals. The composite calcium phosphate-calcium oxalate assemblies are similar to the core-shell structures found in certain kidney stones.

ON THE FORMATION AND ISOMER SPECIFIC DETECTION OF PROPENAL (C{sub 2}H{sub 3}CHO) AND CYCLOPROPANONE (c-C{sub 3}H{sub 4}O) IN INTERSTELLAR MODEL ICES—A COMBINED FTIR AND REFLECTRON TIME-OF-FLIGHT MASS SPECTROSCOPIC STUDY

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

Abplanalp, Matthew J.; Borsuk, Aleca; Jones, Brant M.

2015-11-20

The formation routes of two structural isomers—propenal (C{sub 2}H{sub 3}CHO) and cyclopropanone (c-C{sub 3}H{sub 4}O)—were investigated experimentally by exposing ices of astrophysical interest to energetic electrons at 5.5 K thus mimicking the interaction of ionizing radiation with interstellar ices in cold molecular clouds. The radiation-induced processing of these ices was monitored online and in situ via Fourier Transform Infrared spectroscopy and via temperature programmed desorption exploiting highly sensitive reflectron time-of-flight mass spectrometry coupled with single photon ionization in the post irradiation phase. To selectively probe which isomer(s) is/are formed, the photoionization experiments were conducted with 10.49 and 9.60 eV photons.more » Our studies provided compelling evidence on the formation of both isomers—propenal (C{sub 2}H{sub 3}CHO) and cyclopropanone (c-C{sub 3}H{sub 4}O)—in ethylene (C{sub 2}H{sub 4})—carbon monoxide (CO) ices forming propenal and cyclopropanone at a ratio of (4.5 ± 0.9):1. Based on the extracted reaction pathways, the cyclopropanone molecule can be classified as a tracer of a low temperature non-equilibrium chemistry within interstellar ices involving most likely excited triplet states, whereas propenal can be formed at ultralow temperatures, but also during the annealing phase via non-equilibrium as well as thermal chemistry (radical recombination). Since propenal has been detected in the interstellar medium and our laboratory experiments demonstrate that both isomers originated from identical precursor molecules our study predicts that the hitherto elusive second isomer—cyclopropanone—should also be observable toward those astronomical sources such as Sgr B2(N) in which propenal has been detected.« less

On the Formation and Isomer Specific Detection of Propenal (C2H3CHO) and Cyclopropanone (c-C3H4O) in Interstellar Model Ices - A Combined FTIR and Reflectron Time-of-Flight Mass Spectroscopic Study

NASA Astrophysics Data System (ADS)

Abplanalp, Matthew J.; Borsuk, Aleca; Jones, Brant M.; Kaiser, Ralf I.

2015-11-01

The formation routes of two structural isomers—propenal (C2H3CHO) and cyclopropanone (c-C3H4O)—were investigated experimentally by exposing ices of astrophysical interest to energetic electrons at 5.5 K thus mimicking the interaction of ionizing radiation with interstellar ices in cold molecular clouds. The radiation-induced processing of these ices was monitored online and in situ via Fourier Transform Infrared spectroscopy and via temperature programmed desorption exploiting highly sensitive reflectron time-of-flight mass spectrometry coupled with single photon ionization in the post irradiation phase. To selectively probe which isomer(s) is/are formed, the photoionization experiments were conducted with 10.49 and 9.60 eV photons. Our studies provided compelling evidence on the formation of both isomers—propenal (C2H3CHO) and cyclopropanone (c-C3H4O)—in ethylene (C2H4)—carbon monoxide (CO) ices forming propenal and cyclopropanone at a ratio of (4.5 ± 0.9):1. Based on the extracted reaction pathways, the cyclopropanone molecule can be classified as a tracer of a low temperature non-equilibrium chemistry within interstellar ices involving most likely excited triplet states, whereas propenal can be formed at ultralow temperatures, but also during the annealing phase via non-equilibrium as well as thermal chemistry (radical recombination). Since propenal has been detected in the interstellar medium and our laboratory experiments demonstrate that both isomers originated from identical precursor molecules our study predicts that the hitherto elusive second isomer—cyclopropanone—should also be observable toward those astronomical sources such as Sgr B2(N) in which propenal has been detected.

Ice in space: An experimental and theoretical investigation. [with applications to comets

NASA Technical Reports Server (NTRS)

Patashnick, H.; Rupprecht, G.

1976-01-01

The thermodynamics of water ice formation was experimentally investigated under a wide variety of conditions, including those of outer space. This information, and in particular, the lifetime of ice particles as a function of solar distance is an absolute requirement for proper interpretation of photometric profiles of comets. The sublimation of ice particles in a nonequilibrium situation was studied. An oscillating fiber microbalance was used to measure the sublimation rate of water droplets (which were suspended on a long quartz fiber which was oscillating in a vacuum chamber). The influence of particle size, surface temperature, and the index refraction from simulated solar radiation were studied in relation to ice formation. Also examined was the influence of impurities (clathrates) on ice formation. Windows in the vacuum chamber allowed the ice particles to be exposed to a 1 kilowatt xenon arc lamp which was used to simulate solar radiation. Ice is proposed as a possible energy source for comets, as amorphous water ice and ammonia in low temperature and pressure environments demonstrated a clear energy release upon warming. Motion pictures of ice formation were taken and photographs are shown.

Pathways through equilibrated states with coexisting phases for gas hydrate formation

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

Malolepsza, Edyta; Keyes, Tom

Under ambient conditions, water freezes to either hexagonal ice or a hexagonal/cubic composite ice. The presence of hydrophobic guest molecules introduces a competing pathway: gas hydrate formation, with the guests in clathrate cages. Here, the pathways of the phase transitions are sought as sequences of states with coexisting phases, using a generalized replica exchange algorithm designed to sample them in equilibrium, avoiding nonequilibrium processes. For a dilute solution of methane in water under 200 atm, initializing the simulation with the full set of replicas leads to methane trapped in hexagonal/cubic ice, while gradually adding replicas with decreasing enthalpy produces themore » initial steps of hydrate growth. Once a small amount of hydrate is formed, water rearranges to form empty cages, eventually transforming the remainder of the system to metastable β ice, a scaffolding for hydrates. It is suggested that configurations with empty cages are reaction intermediates in hydrate formation when more guest molecules are available. Furthermore, free energy profiles show that methane acts as a catalyst reducing the barrier for β ice versus hexagonal/cubic ice formation.« less

Pathways through equilibrated states with coexisting phases for gas hydrate formation

DOE PAGES

Malolepsza, Edyta; Keyes, Tom

2015-12-01

Under ambient conditions, water freezes to either hexagonal ice or a hexagonal/cubic composite ice. The presence of hydrophobic guest molecules introduces a competing pathway: gas hydrate formation, with the guests in clathrate cages. Here, the pathways of the phase transitions are sought as sequences of states with coexisting phases, using a generalized replica exchange algorithm designed to sample them in equilibrium, avoiding nonequilibrium processes. For a dilute solution of methane in water under 200 atm, initializing the simulation with the full set of replicas leads to methane trapped in hexagonal/cubic ice, while gradually adding replicas with decreasing enthalpy produces themore » initial steps of hydrate growth. Once a small amount of hydrate is formed, water rearranges to form empty cages, eventually transforming the remainder of the system to metastable β ice, a scaffolding for hydrates. It is suggested that configurations with empty cages are reaction intermediates in hydrate formation when more guest molecules are available. Furthermore, free energy profiles show that methane acts as a catalyst reducing the barrier for β ice versus hexagonal/cubic ice formation.« less

Developing a Multi-Dimensional Hydrodynamics Code with Astrochemical Reactions

NASA Astrophysics Data System (ADS)

Kwak, Kyujin; Yang, Seungwon

2015-08-01

The Atacama Large Millimeter/submillimeter Array (ALMA) revealed high resolution molecular lines some of which are still unidentified yet. Because formation of these astrochemical molecules has been seldom studied in traditional chemistry, observations of new molecular lines drew a lot of attention from not only astronomers but also chemists both experimental and theoretical. Theoretical calculations for the formation of these astrochemical molecules have been carried out providing reaction rates for some important molecules, and some of theoretical predictions have been measured in laboratories. The reaction rates for the astronomically important molecules are now collected to form databases some of which are publically available. By utilizing these databases, we develop a multi-dimensional hydrodynamics code that includes the reaction rates of astrochemical molecules. Because this type of hydrodynamics code is able to trace the molecular formation in a non-equilibrium fashion, it is useful to study the formation history of these molecules that affects the spatial distribution of some specific molecules. We present the development procedure of this code and some test problems in order to verify and validate the developed code.

Nearest pattern interaction and global pattern formation

NASA Astrophysics Data System (ADS)

Jeong, Seong-Ok; Moon, Hie-Tae; Ko, Tae-Wook

2000-12-01

We studied the effect of nearest pattern interaction on a global pattern formation in a two-dimensional space, where patterns are to grow initially from a noise in the presence of a periodic supply of energy. Although our approach is general, we found that this study is relevant in particular to the pattern formation on a periodically vibrated granular layer, as it gives a unified perspective of the experimentally observed pattern dynamics such as oscillon and stripe formations, skew-varicose and crossroll instabilities, and also a kink formation and decoration.

Nonequilibrium Casimir-Polder plasmonic interactions

NASA Astrophysics Data System (ADS)

Bartolo, Nicola; Messina, Riccardo; Dalvit, Diego A. R.; Intravaia, Francesco

2016-04-01

We investigate how the combination of nonequilibrium effects and material properties impacts on the Casimir-Polder interaction between an atom and a surface. By addressing systems with temperature inhomogeneities and laser interactions, we show that nonmonotonous energetic landscapes can be produced where barriers and minima appear. Our treatment provides a self-consistent quantum theoretical framework for investigating the properties of a class of nonequilibrium atom-surface interactions.

Entropy of Stationary Nonequilibrium Measures of Boundary Driven Symmetric Simple Exclusion Processes

NASA Astrophysics Data System (ADS)

Bernardin, Cédric; Landim, Claudio

2010-12-01

We examine the entropy of stationary nonequilibrium measures of boundary driven symmetric simple exclusion processes. In contrast with the Gibbs-Shannon entropy (Bahadoran in J. Stat. Phys. 126(4-5):1069-1082, 2007; Derrida et al. in J. Stat. Phys. 126(4-5):1083-1108, 2007), the entropy of nonequilibrium stationary states differs from the entropy of local equilibrium states.

Nonequilibrium Casimir-Polder plasmonic interactions

DOE PAGES

Bartolo, Nicola; Messina, Riccardo; Dalvit, Diego Alejandro Roberto; ...

2016-04-18

Here we investigate how the combination of nonequilibrium effects and material properties impacts on the Casimir-Polder interaction between an atom and a surface. By addressing systems with temperature inhomogeneities and laser interactions, we show that nonmonotonous energetic landscapes can be produced where barriers and minima appear. Lastly, our treatment provides a self-consistent quantum theoretical framework for investigating the properties of a class of nonequilibrium atom-surface interactions.

Steepest entropy ascent model for far-nonequilibrium thermodynamics: Unified implementation of the maximum entropy production principle

NASA Astrophysics Data System (ADS)

Beretta, Gian Paolo

2014-10-01

By suitable reformulations, we cast the mathematical frameworks of several well-known different approaches to the description of nonequilibrium dynamics into a unified formulation valid in all these contexts, which extends to such frameworks the concept of steepest entropy ascent (SEA) dynamics introduced by the present author in previous works on quantum thermodynamics. Actually, the present formulation constitutes a generalization also for the quantum thermodynamics framework. The analysis emphasizes that in the SEA modeling principle a key role is played by the geometrical metric with respect to which to measure the length of a trajectory in state space. In the near-thermodynamic-equilibrium limit, the metric tensor is directly related to the Onsager's generalized resistivity tensor. Therefore, through the identification of a suitable metric field which generalizes the Onsager generalized resistance to the arbitrarily far-nonequilibrium domain, most of the existing theories of nonequilibrium thermodynamics can be cast in such a way that the state exhibits the spontaneous tendency to evolve in state space along the path of SEA compatible with the conservation constraints and the boundary conditions. The resulting unified family of SEA dynamical models is intrinsically and strongly consistent with the second law of thermodynamics. The non-negativity of the entropy production is a general and readily proved feature of SEA dynamics. In several of the different approaches to nonequilibrium description we consider here, the SEA concept has not been investigated before. We believe it defines the precise meaning and the domain of general validity of the so-called maximum entropy production principle. Therefore, it is hoped that the present unifying approach may prove useful in providing a fresh basis for effective, thermodynamically consistent, numerical models and theoretical treatments of irreversible conservative relaxation towards equilibrium from far nonequilibrium states. The mathematical frameworks we consider are the following: (A) statistical or information-theoretic models of relaxation; (B) small-scale and rarefied gas dynamics (i.e., kinetic models for the Boltzmann equation); (C) rational extended thermodynamics, macroscopic nonequilibrium thermodynamics, and chemical kinetics; (D) mesoscopic nonequilibrium thermodynamics, continuum mechanics with fluctuations; and (E) quantum statistical mechanics, quantum thermodynamics, mesoscopic nonequilibrium quantum thermodynamics, and intrinsic quantum thermodynamics.

Wall ablation of heated compound-materials into non-equilibrium discharge plasmas

NASA Astrophysics Data System (ADS)

Wang, Weizong; Kong, Linghan; Geng, Jinyue; Wei, Fuzhi; Xia, Guangqing

2017-02-01

The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results show a non-equilibrium region near the plasma-wall interaction region and this indicates the need for the consideration of the influence of the possible departure from LTE in the plasma bulk on the determination of ablation rate.

Kibble Zurek mechanism of topological defect formation in quantum field theory with matrix product states

NASA Astrophysics Data System (ADS)

Gillman, Edward; Rajantie, Arttu

2018-05-01

The Kibble Zurek mechanism in a relativistic ϕ4 scalar field theory in D =(1 +1 ) is studied using uniform matrix product states. The equal time two point function in momentum space G2(k ) is approximated as the system is driven through a quantum phase transition at a variety of different quench rates τQ. We focus on looking for signatures of topological defect formation in the system and demonstrate the consistency of the picture that the two point function G2(k ) displays two characteristic scales, the defect density n and the kink width dK. Consequently, G2(k ) provides a clear signature for the formation of defects and a well defined measure of the defect density in the system. These results provide a benchmark for the use of tensor networks as powerful nonperturbative nonequilibrium methods for relativistic quantum field theory, providing a promising technique for the future study of high energy physics and cosmology.

Modelling non-equilibrium secondary organic aerosol formation and evaporation with the aerosol dynamics, gas- and particle-phase chemistry kinetic multilayer model ADCHAM

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

Roldin, P.; Eriksson, A. C.; Nordin, E. Z.

2014-08-11

We have developed the novel Aerosol Dynamics, gas- and particle- phase chemistry model for laboratory CHAMber studies (ADCHAM). The model combines the detailed gas phase Master Chemical Mechanism version 3.2, an aerosol dynamics and particle phase chemistry module (which considers acid catalysed oligomerization, heterogeneous oxidation reactions in the particle phase and non-ideal interactions between organic compounds, water and inorganic ions) and a kinetic multilayer module for diffusion limited transport of compounds between the gas phase, particle surface and particle bulk phase. In this article we describe and use ADCHAM to study: 1) the mass transfer limited uptake of ammonia (NH3)more » and formation of organic salts between ammonium (NH4+) and carboxylic acids (RCOOH), 2) the slow and almost particle size independent evaporation of α-pinene secondary organic aerosol (SOA) particles, and 3) the influence of chamber wall effects on the observed SOA formation in smog chambers.« less

Implications of Stellar Feedback for Dynamical Modeling of the Milky Way and Dwarf Galaxies

NASA Astrophysics Data System (ADS)

Wetzel, Andrew

2018-04-01

I will present recent results on dynamical modeling of stellar populations from the FIRE cosmological zoom-in baryonic simulations of Milky Way-like and dwarf galaxies. First, I will discuss the dynamical formation of the Milky Way, including the origin of thin+thick stellar disk morphology. I also will discuss the curious origin of metal-rich stars on halo-like orbits near the Sun, as recently measured by Gaia, with new insights from FIRE simulations on stellar radial migration/heating. Next, I will discuss role of stellar feedback in generating non-equilibrium fluctuations of the gravitational potential in low-mass 'dwarf' galaxies, which can explain the origin of cores in their dark-matter density profiles. In particular, we predict significant observable effects on stellar dynamics, including radial migration, size fluctuations, and population gradients, which can provide observational tests of feedback-driven core formation. Finally, this scenario can explain the formation of newly discovered 'ultra-diffuse' galaxies.

Non-equilibrium steady-state distributions of colloids in a tilted periodic potential

NASA Astrophysics Data System (ADS)

Ma, Xiaoguang; Lai, Pik-Yin; Ackerson, Bruce; Tong, Penger

A two-layer colloidal system is constructed to study the effects of the external force F on the non-equilibrium steady-state (NESS) dynamics of the diffusing particles over a tilted periodic potential, in which detailed balance is broken due to the presence of a steady particle flux. The periodic potential is provided by the bottom layer colloidal spheres forming a fixed crystalline pattern on a glass substrate. The corrugated surface of the bottom colloidal crystal provides a gravitational potential field for the top layer diffusing particles. By tilting the sample with respect to gravity, a tangential component F is applied to the diffusing particles. The measured NESS probability density function Pss (x , y) of the particles is found to deviate from the equilibrium distribution depending on the driving or distance from equilibrium. The experimental results are compared with the exact solution of the 1D Smoluchowski equation and the numerical results of the 2D Smoluchowski equation. Moreover, from the obtained exact 1D solution, we develop an analytical method to accurately extract the 1D potential U0 (x) from the measured Pss (x) . Work supported in part by the Research Grants Council of Hong Kong SAR.

Formation of magnetic discontinuities through viscous relaxation

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

Kumar, Sanjay; Bhattacharyya, R.; Smolarkiewicz, P. K.

2014-05-15

According to Parker's magnetostatic theorem, tangential discontinuities in magnetic field, or current sheets (CSs), are generally unavoidable in an equilibrium magnetofluid with infinite electrical conductivity and complex magnetic topology. These CSs are due to a failure of a magnetic field in achieving force-balance everywhere and preserving its topology while remaining in a spatially continuous state. A recent work [Kumar, Bhattacharyya, and Smolarkiewicz, Phys. Plasmas 20, 112903 (2013)] demonstrated this CS formation utilizing numerical simulations in terms of the vector magnetic field. The magnetohydrodynamic simulations presented here complement the above work by demonstrating CS formation by employing a novel approach ofmore » describing the magnetofluid evolution in terms of magnetic flux surfaces instead of the vector magnetic field. The magnetic flux surfaces being the possible sites on which CSs develop, this approach provides a direct visualization of the CS formation, helpful in understanding the governing dynamics. The simulations confirm development of tangential discontinuities through a favorable contortion of magnetic flux surfaces, as the magnetofluid undergoes a topology-preserving viscous relaxation from an initial non-equilibrium state with twisted magnetic field. A crucial finding of this work is in its demonstration of CS formation at spatial locations away from the magnetic nulls.« less

Thermal non-equilibrium in porous medium adjacent to vertical plate: ANN approach

NASA Astrophysics Data System (ADS)

Ahmed, N. J. Salman; Ahamed, K. S. Nazim; Al-Rashed, Abdullah A. A. A.; Kamangar, Sarfaraz; Athani, Abdulgaphur

2018-05-01

Thermal non-equilibrium in porous medium is a condition that refers to temperature discrepancy in solid matrix and fluid of porous medium. This type of flow is complex flow requiring complex set of partial differential equations that govern the flow behavior. The current work is undertaken to predict the thermal non-equilibrium behavior of porous medium adjacent to vertical plate using artificial neural network. A set of neurons in 3 layers are trained to predict the heat transfer characteristics. It is found that the thermal non-equilibrium heat transfer behavior in terms of Nusselt number of fluid as well as solid phase can be predicted accurately by using well-trained neural network.

Non-Equilibrium Thermodynamic Chemistry and the Composition of the Atmosphere of Mars

NASA Technical Reports Server (NTRS)

Levine, J. S.; Summers, M. E.

2003-01-01

A high priority objective of the Mars Exploration Program is to Determine if life exists today (MEPAG Goal I, Objective A). The measurement of gases of biogenic origin may be an approach to detect the presence of microbial life on the surface or subsurface of Mars. Chemical thermodynamic calculations indicate that on both Earth and Mars, certain gases should exist in extremely low concentrations, if at all. Microbial metabolic activity is an important non-equilibrium chemistry process on Earth, and if microbial life exists on Mars, may be an important nonequilibrium chemistry process on Mars. The non-equilibrium chemistry of the atmosphere of Mars is discussed in this paper.

Stagnation Point Nonequilibrium Radiative Heating and the Influence of Energy Exchange Models

NASA Technical Reports Server (NTRS)

Hartung, Lin C.; Mitcheltree, Robert A.; Gnoffo, Peter A.

1991-01-01

A nonequilibrium radiative heating prediction method has been used to evaluate several energy exchange models used in nonequilibrium computational fluid dynamics methods. The radiative heating measurements from the FIRE II flight experiment supply an experimental benchmark against which different formulations for these exchange models can be judged. The models which predict the lowest radiative heating are found to give the best agreement with the flight data. Examination of the spectral distribution of radiation indicates that despite close agreement of the total radiation, many of the models examined predict excessive molecular radiation. It is suggested that a study of the nonequilibrium chemical kinetics may lead to a correction for this problem.

Fractal model of polarization switching kinetics in ferroelectrics under nonequilibrium conditions of electron irradiation

NASA Astrophysics Data System (ADS)

Maslovskaya, A. G.; Barabash, T. K.

2018-03-01

The paper presents the results of the fractal and multifractal analysis of polarization switching current in ferroelectrics under electron irradiation, which allows statistical memory effects to be estimated at dynamics of domain structure. The mathematical model of formation of electron beam-induced polarization current in ferroelectrics was suggested taking into account the fractal nature of domain structure dynamics. In order to realize the model the computational scheme was constructed using the numerical solution approximation of fractional differential equation. Evidences of electron beam-induced polarization switching process in ferroelectrics were specified at a variation of control model parameters.

Relaxation Dynamics in the Merging of N Independent Condensates

NASA Astrophysics Data System (ADS)

Aidelsburger, M.; Ville, J. L.; Saint-Jalm, R.; Nascimbène, S.; Dalibard, J.; Beugnon, J.

2017-11-01

Controlled quantum systems such as ultracold atoms can provide powerful platforms to study nonequilibrium dynamics of closed many-body quantum systems, especially since a complete theoretical description is generally challenging. In this Letter, we present a detailed study of the rich out-of-equilibrium dynamics of an adjustable number N of uncorrelated condensates after connecting them in a ring-shaped optical trap. We observe the formation of long-lived supercurrents and confirm the scaling of their winding number with N in agreement with the geodesic rule. Moreover, we provide insight into the microscopic mechanism that underlies the smoothening of the phase profile.

Curvature induced phase stability of an intensely heated liquid

NASA Astrophysics Data System (ADS)

Sasikumar, Kiran; Liang, Zhi; Cahill, David G.; Keblinski, Pawel

2014-06-01

We use non-equilibrium molecular dynamics simulations to study the heat transfer around intensely heated solid nanoparticles immersed in a model Lennard-Jones fluid. We focus our studies on the role of the nanoparticle curvature on the liquid phase stability under steady-state heating. For small nanoparticles we observe a stable liquid phase near the nanoparticle surface, which can be at a temperature well above the boiling point. Furthermore, for particles with radius smaller than a critical radius of 2 nm we do not observe formation of vapor even above the critical temperature. Instead, we report the existence of a stable fluid region with a density much larger than that of the vapor phase. We explain the stability in terms of the Laplace pressure associated with the formation of a vapor nanocavity and the associated effect on the Gibbs free energy.

Nonequilibrium clumped isotope signals in microbial methane

USGS Publications Warehouse

Wang, David T.; Gruen, Danielle S.; Lollar, Barbara Sherwood; Hinrichs, Kai-Uwe; Stewart, Lucy C.; Holden, James F.; Hristov, Alexander N.; Pohlman, John W.; Morrill, Penny L.; Könneke, Martin; Delwiche, Kyle B.; Reeves, Eoghan P.; Sutcliffe, Chelsea N.; Ritter, Daniel J.; Seewald, Jeffrey S.; McIntosh, Jennifer C.; Hemond, Harold F.; Kubo, Michael D.; Cardace, Dawn; Hoehler, Tori M.; Ono, Shuhei

2015-01-01

Methane is a key component in the global carbon cycle with a wide range of anthropogenic and natural sources. Although isotopic compositions of methane have traditionally aided source identification, the abundance of its multiply-substituted “clumped” isotopologues, e.g., 13CH3D, has recently emerged as a proxy for determining methane-formation temperatures; however, the impact of biological processes on methane’s clumped isotopologue signature is poorly constrained. We show that methanogenesis proceeding at relatively high rates in cattle, surface environments, and laboratory cultures exerts kinetic control on 13CH3D abundances and results in anomalously elevated formation temperature estimates. We demonstrate quantitatively that H2 availability accounts for this effect. Clumped methane thermometry can therefore provide constraints on the generation of methane in diverse settings, including continental serpentinization sites and ancient, deep groundwaters.

Numerical modeling of an alloy droplet deposition with non-equilibrium solidification

NASA Astrophysics Data System (ADS)

Ramanuj, Vimal

Droplet deposition is a process of extensive relevance to the microfabrication industry. Various bonding and film deposition methods utilize single or multiple droplet impingements on a substrate with subsequent splat formation through simultaneous spreading and solidification. Splat morphology and solidification characteristics play vital roles in determining the final outcome. Experimental methods have limited reach in studying such phenomena owing to the extremely small time and length scales involved. Fundamental understanding of the governing principles of fluid flow, heat transfer and phase change provide effective means of studying such processes through computational techniques. The present study aims at numerically modeling and analyzing the phenomenon of splat formation and phase change in an alloy droplet deposition process. Phase change in alloys occurs non-isothermally and its formulation poses mathematical challenges. A highly non-linear flow field in conjunction with multiple interfaces and convection-diffusion governed phase transition are some of the highlighting features involved in the numerical formulation. Moreover, the non-equilibrium solidification behavior in eutectic systems is of prime concern. The peculiar phenomenon requires special treatments in terms of modeling solid phase species diffusion, liquid phase enrichment during solute partitioning and isothermal eutectic transformation. The flow field is solved using a two-step projection algorithm coupled with enhanced interface modeling schemes. The free surface tracking and reconstruction is achieved through two approaches: VOF-PLIC and CLSVOF to achieve optimum interface accuracy with minimal computational resources. The energy equation is written in terms of enthalpy with an additional source term to account for the phase change. The solidification phenomenon is modeled using a coupled temperature-solute scheme that reflects the microscopic effects arising due to dendritic growth taking place in rapidly solidifying domains. Solid phase diffusion theories proposed in the literature are incorporated in the solute conservation equation through a back diffusion parameter till the eutectic composition; beyond which a special treatment is proposed. A simplified homogeneous mushy region model has also been outline. Both models are employed to reproduce analytical results under limiting conditions and also experimentally verified. The primary objective of the present work is to examine the splat morphology, solidification behavior and microstructural characteristics under varying operational parameters. A simplified homogeneous mushy region model is first applied to study the role of convection in an SS304 droplet deposition with substrate remelting. The results are compared with experimental findings reported in the literature and a good agreement is observed. Furthermore, a hypoeutectic Sn-Pb alloy droplet deposition is studied using a comprehensive coupled temperature solute model that accounts for the non-equilibrium solidification occurring in eutectic type of alloys. Particular focus is laid on the limitations of a homogeneous mushy region assumption, role of species composition in governing solidification, estimation of the microstructural properties and eutectic formation.

Nonlinear and Nonequilibrium Spin Injection in Magnetic Tunneling Junctions

NASA Astrophysics Data System (ADS)

Guo, Hong

2007-03-01

Quantitative analysis of charge and spin quantum transport in spintronic devices requires an atomistic first principles approach that can handle nonlinear and nonequilibrium transport conditions. We have developed an approach for this purpose based on real space density functional theory (DFT) carried out within the Keldysh nonequilibrium Green's function formalism (NEGF). We report theoretical analysis of nonlinear and nonequilibrium spin injection and quantum transport in Fe/MgO/Fe trilayer structures as a function of external bias voltage. Devices with well relaxed atomic structures and with FeO oxidization layers are investigated as a function of external bias voltage. We also report calculations of nonequilibrium spin injection into molecular layers and graphene. Comparisons to experimental data will be presented. Work in collaborations with: Derek Waldron, Vladimir Timochevski (McGill University); Ke Xia (Institute of Physics, Chinese Academy of Science, Beijing, China); Eric Zhu, Jian Wang (University of Hong Kong); Paul Haney, and Allan MacDonald (University of Texas at Austin).

Non-equilibrium reactive flux: A unified framework for slow and fast reaction kinetics.

PubMed

Bose, Amartya; Makri, Nancy

2017-10-21

The flux formulation of reaction rate theory is recast in terms of the expectation value of the reactive flux with an initial condition that corresponds to a non-equilibrium, factorized reactant density. In the common case of slow reactive processes, the non-equilibrium expression reaches the plateau regime only slightly slower than the equilibrium flux form. When the reactants are described by a single quantum state, as in the case of electron transfer reactions, the factorized reactant density describes the true initial condition of the reactive process. In such cases, the time integral of the non-equilibrium flux expression yields the reactant population as a function of time, allowing characterization of the dynamics in cases where there is no clear separation of time scales and thus a plateau regime cannot be identified. The non-equilibrium flux offers a unified approach to the kinetics of slow and fast chemical reactions and is ideally suited to mixed quantum-classical methods.

INTERACTION OF LASER RADIATION WITH MATTER. LASER PLASMA: Mathematical simulation of the spectrum of a nonequilibrium laser plasma

NASA Astrophysics Data System (ADS)

Mazhukin, V. I.; Nikiforov, M. G.; Fievet, Christian

2006-02-01

A method is proposed for calculating the spectrum of a nonequilibrium plasma, which is based on a nonequilibrium collision—radiation model including all common line broadening mechanisms (natural, pressure, Doppler, and quadratic Stark effect broadening) and supplemented with the energy balance equations for electrons and ions. The nonequilibrium populations of the ground and excited states of neutral atoms and ions for an arbitrary instant of time are found by solving kinetic equations. The shape of each spectral line is determined by its central core calculated in the collision approximation up to the frequency boundary of its applicability, where the central core is 'joined' with the line wings calculated in the quasi-static approximation. The validity of this theoretical model is confirmed by simulations of a number of experimental studies of emission spectra under the conditions of a local thermodynamic equilibrium. It is shown that the calculated and experimental data obtained for the ground-state lines of the first carbon ion and neutral helium and argon atoms are in good agreement. The nonequilibrium spectrum of the optical breakdown in argon is calculated. Mathematical simulations showed that the intensities of nonequilibrium line spectra can be noticeably (by several times) lower than those of equilibrium spectra.

Cytotoxicity of modified nonequilibrium plasma with chlorhexidine digluconate on primary cultured human gingival fibroblasts.

PubMed

Chen, Hui; Shi, Qi; Qing, Ying; Yao, Yi-chen; Cao, Ying-guang

2016-02-01

The aim of this study was to investigate the cytotoxicity of modified nonequilibrium plasma with chlorhexidine digluconate (CHX) on human gingival fibroblasts (HGFs), and to evaluate the biosecurity of modified nonequilibrium plasma with 2% CHX as a new method of root canal treatment. Tissue samples taken from human gingiva were primarily cultured and passaged. Cells from passages 3-7 were used. HGFs were treated by modified nonequilibrium plasma with 2% CHX for 0 min (control group), 30 s, 1 min, 1.5 min, 3 min, 5 min, and 10 min, respectively, and then they were incubated for 0, 24, and 48 h. After that, cell counting kit-8 (CCK-8) assay was applied to analyze the cytotoxicity of modified nonequilibrium plasma with 2% CHX on HGFs. There was no significant difference between the 0 h group treated with the modified nonequilibrium plasma for 1 min and the control group (P>0.05). However, there were significant differences between all the other treated groups and the control group (P<0.05). When treated for 1.5 min or shorter, the cell viability was obviously increased; while treated for 3 min or longer, it was obviously reduced. Moreover, when successively cultured for 0, 24, and 48 h, cell viability was decreased at first and then increased in the 3-min-treated and 5-min-treated groups. The modified nonequilibrium plasma with 2% CHX was of no influence on cell viability in 1.5 min treatment, and it could be safely used on root canal treatment.

Supersonic Localized Excitations Mediate Microscopic Dynamic Failure

NASA Astrophysics Data System (ADS)

Ghaffari, H. O.; Griffith, W. A.; Pec, M.

2017-12-01

A moving rupture front activates a fault patch by increasing stress above a threshold strength level. Subsequent failure yields fast slip which releases stored energy in the rock. A fraction of the released energy is radiated as seismic waves carrying information about the earthquake source. While this simplified model is widely accepted, the detailed evolution from the onset of dynamic failure to eventual re-equilibration is still poorly understood. To study dynamic failure of brittle solids we indented thin sheets of single mineral crystals and recorded the emitted ultrasound signals (high frequency analogues to seismic waves) using an array of 8 to 16 ultrasound probes. The simple geometry of the experiments allows us to unravel details of dynamic stress history of the laboratory earthquake sources. A universal pattern of failure is observed. First, stress increases over a short time period (1 - 2 µs), followed by rapid weakening (≈ 15 µs). Rapid weakening is followed by two distinct relaxation phases: a temporary quasi-steady state phase (10 µs) followed by a long-term relaxation phase (> 50 µs). We demonstrate that the dynamic stress history during failure is governed by formation and interaction of local non-dispersive excitations, or solitons. The formation and annihilation of solitons mediates the microscopic fast weakening phase, during which extreme acceleration and collision of solitons lead to non-Newtonian behavior and Lorentz contraction, i.e. shortening of solitons' characteristic length. Interestingly, a soliton can propagate as fast as 37 km/s, much faster than the p-wave velocity, implying that a fraction of the energy transmits through soliton excitations. The quasi-steady state phase delays the long-term ageing of the damaged crystal, implying a potentially weaker material. Our results open new horizons for understanding the complexity of earthquake sources, and, more generally, non-equilibrium relaxation of many body systems.

Statistical Mechanics of the Cytoskeleton

NASA Astrophysics Data System (ADS)

Wang, Shenshen

The mechanical integrity of eukaryotic cells along with their capability of dynamic remodeling depends on their cytoskeleton, a structural scaffold made up of a complex and dense network of filamentous proteins spanning the cytoplasm. Active force generation within the cytoskeletal networks by molecular motors is ultimately powered by the consumption of chemical energy and conversion of that energy into mechanical work. The resulting functional movements range from the collective cell migration in epithelial tissues responsible for wound healing to the changes of cell shape that occur during muscle contraction, as well as all the internal structural rearrangements essential for cell division. The role of the cytoskeleton as a dynamic versatile mesoscale "muscle", whose passive and active performance is both highly heterogeneous in space and time and intimately linked to diverse biological functions, allows it to serve as a sensitive indicator for the health and developmental state of the cell. By approaching this natural nonequilibrium many-body system from a variety of perspectives, researchers have made major progress toward understanding the cytoskeleton's unusual mechanical, dynamical and structural properties. Yet a unifying framework capable of capturing both the dynamics of active pattern formation and the emergence of spontaneous collective motion, that allows one to predict the dependence of the model's control parameters on motor properties, is still needed. In the following we construct a microscopic model and provide a theoretical framework to investigate the intricate interplay between local force generation, network architecture and collective motor action. This framework is able to accommodate both regular and heterogeneous pattern formation, as well as arrested coarsening and macroscopic contraction in a unified manner, through the notion of motor-driven effective interactions. Moreover a systematic expansion scheme combined with a variational stability analysis yields a threshold strength of motor kicking noise, below which the motorized system behaves as if it were at an effective equilibrium, but with a nontrivial effective temperature. Above the threshold, however, collective directed motion emerges spontaneously. Computer simulations support the theoretical predictions and highlight the essential role played in large-scale contraction by spatial correlation in motor kicking events.

The mass spectrum of the first stars

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

Susa, Hajime; Tominaga, Nozomu; Hasegawa, Kenji, E-mail: susa@konan-u.ac.jp

2014-09-01

We perform cosmological hydrodynamics simulations with non-equilibrium primordial chemistry to obtain 59 minihalos that host first stars. The obtained minihalos are used as the initial conditions of local three-dimensional radiation hydrodynamics simulations to investigate the formation of the first stars. We find that two-thirds of the minihalos host multiple stars, while the other third has single stars. The mass of the stars found in our simulations are in the range of 1 M {sub ☉} ≲ M ≲ 300 M {sub ☉}, peaking at several× 10 M {sub ☉}. Most of the very massive stars of ≳ 140 M {submore » ☉} are born as single stars, although not all of the single stars are very massive. We also find a few stars of ≲ 1 M {sub ☉} that are kicked by the gravitational three body interactions to the position distant from the center of mass. The frequency that a star forming minihalo contains a binary system is ∼50%. We also investigate the abundance pattern of the stellar remnants by summing up the contributions from the first stars in the simulations. Consequently, the pattern is compatible with that of the low metallicity damped Lyα systems or the extremely metal-poor (EMP) stars, if the mass spectrum obtained in our experiment is shifted to the low mass side by 0.2 dex. If we consider the case that an EMP star is born in the remnant of the individual minihalo without mixing with others, the chemical signature of the pair instability supernova is more prominent, because most of them are born as single stars.« less

Statistical mechanics of neocortical interactions. Derivation of short-term-memory capacity

NASA Astrophysics Data System (ADS)

Ingber, Lester

1984-06-01

A theory developed by the author to describe macroscopic neocortical interactions demonstrates that empirical values of chemical and electrical parameters of synaptic interactions establish several minima of the path-integral Lagrangian as a function of excitatory and inhibitory columnar firings. The number of possible minima, their time scales of hysteresis and probable reverberations, and their nearest-neighbor columnar interactions are all consistent with well-established empirical rules of human short-term memory. Thus, aspects of conscious experience are derived from neuronal firing patterns, using modern methods of nonlinear nonequilibrium statistical mechanics to develop realistic explicit synaptic interactions.

Nonequilibrium flow computations. 1: An analysis of numerical formulations of conservation laws

NASA Technical Reports Server (NTRS)

Liu, Yen; Vinokur, Marcel

1988-01-01

Modern numerical techniques employing properties of flux Jacobian matrices are extended to general, nonequilibrium flows. Generalizations of the Beam-Warming scheme, Steger-Warming and van Leer Flux-vector splittings, and Roe's approximate Riemann solver are presented for 3-D, time-varying grids. The analysis is based on a thermodynamic model that includes the most general thermal and chemical nonequilibrium flow of an arbitrary gas. Various special cases are also discussed.

Temperature Effect on the Dispersion Relation of Nonequilibrium Exciton-Polariton Condensates in a CuBr Microcavity

NASA Astrophysics Data System (ADS)

Nakayama, Masaaki; Tamura, Kazuki

2018-05-01

We observed the dispersion relation of nonequilibrium exciton-polariton condensates at 10 and 80 K in a CuBr microcavity using angle-resolved photoluminescence spectroscopy. The dispersion relation consists of dispersionless and dispersive parts in small and large in-plane wave vector regions, respectively. It was found that the cutoff wave vector of the dispersionless region at 80 K is larger than that at 10 K. From quantitative analysis of the dispersion relation based on a theory for nonequilibrium condensation, we show that the larger cutoff wave vector results from an increase in the effective relaxation rate of the Bogoliubov mode in equilibrium condensation; namely, a degree of nonequilibrium at 80 K is higher than that at 10 K.

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.

Exact Large-Deviation Statistics for a Nonequilibrium Quantum Spin Chain

NASA Astrophysics Data System (ADS)

Žnidarič, Marko

2014-01-01

We consider a one-dimensional XX spin chain in a nonequilibrium setting with a Lindblad-type boundary driving. By calculating large-deviation rate function in the thermodynamic limit, a generalization of free energy to a nonequilibrium setting, we obtain a complete distribution of current, including closed expressions for lower-order cumulants. We also identify two phase-transition-like behaviors in either the thermodynamic limit, at which the current probability distribution becomes discontinuous, or at maximal driving, when the range of possible current values changes discontinuously. In the thermodynamic limit the current has a finite upper and lower bound. We also explicitly confirm nonequilibrium fluctuation relation and show that the current distribution is the same under mapping of the coupling strength Γ→1/Γ.

Nonequilibrium Ablation of Phenolic Impregnated Carbon Ablator

NASA Technical Reports Server (NTRS)

Milos, Frank S.; Chen, Yih K.; Gokcen, Tahir

2012-01-01

In previous work, an equilibrium ablation and thermal response model for Phenolic Impregnated Carbon Ablator was developed. In general, over a wide range of test conditions, model predictions compared well with arcjet data for surface recession, surface temperature, in-depth temperature at multiple thermocouples, and char depth. In this work, additional arcjet tests were conducted at stagnation conditions down to 40 W/sq cm and 1.6 kPa. The new data suggest that nonequilibrium effects become important for ablation predictions at heat flux or pressure below about 80 W/sq cm or 10 kPa, respectively. Modifications to the ablation model to account for nonequilibrium effects are investigated. Predictions of the equilibrium and nonequilibrium models are compared with the arcjet data.

When the Jeans Do Not Fit: How Stellar Feedback Drives Stellar Kinematics and Complicates Dynamical Modeling in Low-mass Galaxies

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

El-Badry, Kareem; Quataert, Eliot; Wetzel, Andrew R.

In low-mass galaxies, stellar feedback can drive gas outflows that generate non-equilibrium fluctuations in the gravitational potential. Using cosmological zoom-in baryonic simulations from the Feedback in Realistic Environments project, we investigate how these fluctuations affect stellar kinematics and the reliability of Jeans dynamical modeling in low-mass galaxies. We find that stellar velocity dispersion and anisotropy profiles fluctuate significantly over the course of galaxies’ starburst cycles. We therefore predict an observable correlation between star formation rate and stellar kinematics: dwarf galaxies with higher recent star formation rates should have systemically higher stellar velocity dispersions. This prediction provides an observational test ofmore » the role of stellar feedback in regulating both stellar and dark-matter densities in dwarf galaxies. We find that Jeans modeling, which treats galaxies as virialized systems in dynamical equilibrium, overestimates a galaxy’s dynamical mass during periods of post-starburst gas outflow and underestimates it during periods of net inflow. Short-timescale potential fluctuations lead to typical errors of ∼20% in dynamical mass estimates, even if full three-dimensional stellar kinematics—including the orbital anisotropy—are known exactly. When orbital anisotropy is not known a priori, typical mass errors arising from non-equilibrium fluctuations in the potential are larger than those arising from the mass-anisotropy degeneracy. However, Jeans modeling alone cannot reliably constrain the orbital anisotropy, and problematically, it often favors anisotropy models that do not reflect the true profile. If galaxies completely lose their gas and cease forming stars, fluctuations in the potential subside, and Jeans modeling becomes much more reliable.« less

On the electron-induced isotope fractionation in low temperature (32)O(2)/(36)O(2) ices--ozone as a case study.

PubMed

Sivaraman, B; Mebel, A M; Mason, N J; Babikov, D; Kaiser, R I

2011-01-14

The formation of six ozone isotopomers and isotopologues, (16)O(16)O(16)O, (18)O(18)O(18)O, (16)O(16)O(18)O, (18)O(18)O(16)O, (16)O(18)O(16)O, and (18)O(16)O(18)O, has been studied in electron-irradiated solid oxygen (16)O(2) and (18)O(2) (1 ∶ 1) ices at 11 K. Significant isotope effects were found to exist which involved enrichment of (18)O-bearing ozone molecules. The heavy (18)O(18)O(18)O species is formed with a factor of about six higher than the corresponding (16)O(16)O(16)O isotopologue. Likewise, the heavy (18)O(18)O(16)O species is formed with abundances of a factor of three higher than the lighter (16)O(16)O(18)O counterpart. No isotope effect was observed in the production of (16)O(18)O(16)O versus(18)O(16)O(18)O. Such studies on the formation of distinct ozone isotopomers and isotopologues involving non-thermal, non-equilibrium chemistry by irradiation of oxygen ices with high energy electrons, as present in the magnetosphere of the giant planets Jupiter and Saturn, may suggest that similar mechanisms may contribute to the (18)O enrichment on the icy satellites of Jupiter and Saturn such as Ganymede, Rhea, and Dione. In such a Solar System environment, energetic particles from the magnetospheres of the giant planets may induce non-equilibrium reactions of suprathermal and/or electronically excited atoms under conditions, which are quite distinct from isotopic enrichments found in classical, thermal gas phase reactions.

Optical Pattern Formation in Cold Atoms: Explaining the Red-Blue Asymmetry

NASA Astrophysics Data System (ADS)

Schmittberger, Bonnie; Gauthier, Daniel

2013-05-01

The study of pattern formation in atomic systems has provided new insight into fundamental many-body physics and low-light-level nonlinear optics. Pattern formation in cold atoms in particular is of great interest in condensed matter physics and quantum information science because atoms undergo self-organization at ultralow input powers. We recently reported the first observation of pattern formation in cold atoms but found that our results were not accurately described by any existing theoretical model of pattern formation. Previous models describing pattern formation in cold atoms predict that pattern formation should occur using both red and blue-detuned pump beams, favoring a lower threshold for blue detunings. This disagrees with our recent work, in which we only observed pattern formation with red-detuned pump beams. Previous models also assume a two-level atom, which cannot account for the cooling processes that arise when beams counterpropagate through a cold atomic vapor. We describe a new model for pattern formation that accounts for Sisyphus cooling in multi-level atoms, which gives rise to a new nonlinearity via spatial organization of the atoms. This spatial organization causes a sharp red-blue detuning asymmetry, which agrees well with our experimental observations. We gratefully acknowledge the financial support of the NSF through Grant #PHY-1206040.

The effects of finite-rate reactions at the gas/surface interface in support of thermal protection system design

NASA Astrophysics Data System (ADS)

Beerman, Adam Farrell

2011-12-01

Gas-surface modeling is dependent on material type and atmospheric reentry conditions. Lower molecular collisions at the low pressure trajectories make it more likely for occurrences of nonequilibrium, or finite-rate, reactions. Equilibrium is often assumed at the surface of a material as it is a subset of nonequilibrium and is easier to compute, though it can lead to overly conservative predictions. A case where a low density material experiences a low pressure trajectory and designed for equilibrium is the Stardust Return Capsule (SRC) with the Phenolic Impregnated Carbon Ablator (PICA) as its heatshield. Post-flight analysis of the recession on the SRC found that the prediction from the equilibrium model can be more than 50% larger than the measured recession. The Modified Park Model was chosen as the finite-rate model as it contains simple four reactions (oxidation, sublimation, and nitridation) and has been previously used to study individual points of the SRC trajectory. The Modified Park Model cannot model equilibrium so a model BFIAT was developed that allows finite-rate reactions to be applied to the surface for a certain length of time. Finite-rate sublimation was determined to be reaction of importance in the Park Model for SRC-like conditions. The predicted recession on the SRC heatshield experienced a reduction in its overprediction; the finite-rate predictions fall with the measurement error of the recession at three points on the heatshield. The recession reduction was driven by a significant reduction in char formation. There was little change in the pyrolysis gas rate. The finite-rate model was also applied to simulations of various arc-jet tests that covered a range of heating conditions on the surface of the PICA material. Comparison to this experimental data further showed the role of finite-rate reactions and sublimation in the Park Model and conditions that favor the nonequilibrium assumption (heating over 1000 W/cm2). For the emerging PICA material, used for the Mars Science Laboratory and one of two material choices for the Crew Exploration Vehicle, and SRC-like trajectories, a finite-rate model was developed such that the more robust nonequilibrium assumption can be applied to design processes to reduce heatshield mass.

Nonequilibrium viscosity of glass

NASA Astrophysics Data System (ADS)

Mauro, John C.; Allan, Douglas C.; Potuzak, Marcel

2009-09-01

Since glass is a nonequilibrium material, its properties depend on both composition and thermal history. While most prior studies have focused on equilibrium liquid viscosity, an accurate description of nonequilibrium viscosity is essential for understanding the low temperature dynamics of glass. Departure from equilibrium occurs as a glass-forming system is cooled through the glass transition range. The glass transition involves a continuous breakdown of ergodicity as the system gradually becomes trapped in a subset of the available configurational phase space. At very low temperatures a glass is perfectly nonergodic (or “isostructural”), and the viscosity is described well by an Arrhenius form. However, the behavior of viscosity during the glass transition range itself is not yet understood. In this paper, we address the problem of glass viscosity using the enthalpy landscape model of Mauro and Loucks [Phys. Rev. B 76, 174202 (2007)] for selenium, an elemental glass former. To study a wide range of thermal histories, we compute nonequilibrium viscosity with cooling rates from 10-12 to 1012K/s . Based on these detailed landscape calculations, we propose a simplified phenomenological model capturing the essential physics of glass viscosity. The phenomenological model incorporates an ergodicity parameter that accounts for the continuous breakdown of ergodicity at the glass transition. We show a direct relationship between the nonequilibrium viscosity parameters and the fragility of the supercooled liquid. The nonequilibrium viscosity model is validated against experimental measurements of Corning EAGLE XG™ glass. The measurements are performed using a specially designed beam-bending apparatus capable of accurate nonequilibrium viscosity measurements up to 1016Pas . Using a common set of parameters, the phenomenological model provides an accurate description of EAGLE XG™ viscosity over the full range of measured temperatures and fictive temperatures.

Separated transonic airfoil flow calculations with a nonequilibrium turbulence model

NASA Technical Reports Server (NTRS)

King, L. S.; Johnson, D. A.

1985-01-01

Navier-Stokes transonic airfoil calculations based on a recently developed nonequilibrium, turbulence closure model are presented for a supercritical airfoil section at transonic cruise conditions and for a conventional airfoil section at shock-induced stall conditions. Comparisons with experimental data are presented which show that this nonequilibrium closure model performs significantly better than the popular Baldwin-Lomax and Cebeci-Smith equilibrium algebraic models when there is boundary-layer separation that results from the inviscid-viscous interactions.

Quantum thermodynamics: a nonequilibrium Green's function approach.

PubMed

Esposito, Massimiliano; Ochoa, Maicol A; Galperin, Michael

2015-02-27

We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green's functions. The energy of the system and its coupling to the reservoirs are controlled by a slow external time-dependent force treated to first order beyond the quasistatic limit. We derive the four basic laws of thermodynamics and characterize reversible transformations. Stochastic thermodynamics is recovered in the weak coupling limit.

Dynamics of monochromatically generated nonequilibrium phonons in LaF3:Pr3+

NASA Astrophysics Data System (ADS)

Tolbert, W. A.; Dennis, W. M.; Yen, W. M.

1990-07-01

The temporal evolution of nonequilibrium phonon populations in LaF3:Pr3+ is investigated at low temperatures (1.8 K) utilizing pulsed, tunable, monochromatic generation and time-resolved, tunable, narrow-band detection. High occupation number, narrow-band phonon populations are generated via far-infrared pumping of defect-induced one-phonon absorption. Time-resolved, frequency-selective detection is provided by optical sideband absorption. Nonequilibrium phonon decay times are measured and attributed to anharmonic decay.

GENERIC Integrators: Structure Preserving Time Integration for Thermodynamic Systems

NASA Astrophysics Data System (ADS)

Öttinger, Hans Christian

2018-04-01

Thermodynamically admissible evolution equations for non-equilibrium systems are known to possess a distinct mathematical structure. Within the GENERIC (general equation for the non-equilibrium reversible-irreversible coupling) framework of non-equilibrium thermodynamics, which is based on continuous time evolution, we investigate the possibility of preserving all the structural elements in time-discretized equations. Our approach, which follows Moser's [1] construction of symplectic integrators for Hamiltonian systems, is illustrated for the damped harmonic oscillator. Alternative approaches are sketched.

Nonequilibrium Concentration Fluctuations in Binary Liquid Systems Induced by the Soret Effect

NASA Astrophysics Data System (ADS)

Sengers, Jan V.; Ortiz de Zárate, José M.

When a binary liquid system is brought into a stationary thermal nonequilibrium state by the imposition of a temperature gradient, the Soret effect induces long-range concentration fluctuations even in the absence of any convective instability. The physical origin of the nonequilibrium concentration fluctuations is elucidated and it is shown how the intensity of these concentration fluctuations can be derived from the linearized random Boussinesq equations. Relevant experimental inform ation is also discussed.

Thermodynamic evolution far from equilibrium

NASA Astrophysics Data System (ADS)

Khantuleva, Tatiana A.

2018-05-01

The presented model of thermodynamic evolution of an open system far from equilibrium is based on the modern results of nonequilibrium statistical mechanics, the nonlocal theory of nonequilibrium transport developed by the author and the Speed Gradient principle introduced in the theory of adaptive control. Transition to a description of the system internal structure evolution at the mesoscopic level allows a new insight at the stability problem of non-equilibrium processes. The new model is used in a number of specific tasks.

Nonequilibrium capillarity effects in multiphase flow through small volume fractured porous media

NASA Astrophysics Data System (ADS)

Tang, M.; Zhan, H.; Lu, S.

2017-12-01

Analyzing and understanding the capillary pressure curves in fractured porous media is a crucial subject in a number of industrial applications, such as crude oil recovery in the fractured reservoir, CO2 sequestration in fractured brine aquifers and shale gas development. Many studies have observed the significant nonequilibrium capillarity effects in multiphase flow through porous media and proposed that conventional equilibrium capillary pressure may not accurately describe transient two-phase flow behavior under dynamical conditions. To date, only several laboratory experiments and numerical models have been conducted into investigating the characteristic of nonequilibrium capillary pressure in unfractured porous media, a clear picture of the effects of fractures on the dynamic capillary pressure in fractured porous media remains elusive. In this study, four digital porous models were built based on CT image data from ZEISS Xradia 520 Versa CT scanning, a series of direct simulations of multiphase flow in fractured porous media were carried out based on lattice Boltzmann method and three-dimensional porous models. The results show that both the aperture and orientation of the fractures have significant effects on the nonequilibrium capillary pressure coefficients and multiphase flow behaviors. The nonequilibrium capillary pressure coefficients in fractured porous media are one to two orders of magnitude lower than unfractured porous media. This study presents a new direct simulation based methodology for the detailed analysis of nonequilibrium capillary pressure in fractured porous media.

Heat transfer in nonequilibrium boundary layer flow over a partly catalytic wall

NASA Astrophysics Data System (ADS)

Wang, Zhi-Hui

2016-11-01

Surface catalysis has a huge influence on the aeroheating performance of hypersonic vehicles. For the reentry flow problem of a traditional blunt vehicle, it is reasonable to assume a frozen boundary layer surrounding the vehicles' nose, and the catalytic heating can be decoupled with the heat conduction. However, when considering a hypersonic cruise vehicle flying in the medium-density near space, the boundary layer flow around its sharp leading-edge is likely to be nonequilibrium rather than frozen due to rarefied gas effects. As a result, there will be a competition between the heat conduction and the catalytic heating. In this paper, the theoretical modeling and the direct simulation Monte Carlo (DSMC) method are employed to study the corresponding rarefied nonequilibrium flow and heat transfer phenomena near the leading edge of the near space hypersonic vehicles. It is found that even under identical rarefication degree, the nonequilibrium degree of the flow and the corresponding heat transfer performance of the sharp leading edges could be different from that of the big blunt noses. A generalized model is preliminarily proposed to describe and to evaluate the competitive effects between the homogeneous recombination of atoms inside the nonequilibrium boundary layer and the heterogeneous recombination of atoms on the catalytic wall surface. The introduced nonequilibrium criterion and the analytical formula are validated and calibrated by the DSMC results, and the physical mechanism is discussed.

NON-EQUILIBRIUM HELIUM IONIZATION IN AN MHD SIMULATION OF THE SOLAR ATMOSPHERE

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

Golding, Thomas Peter; Carlsson, Mats; Leenaarts, Jorrit, E-mail: thomas.golding@astro.uio.no, E-mail: mats.carlsson@astro.uio.no, E-mail: jorrit.leenaarts@astro.su.se

The ionization state of the gas in the dynamic solar chromosphere can depart strongly from the instantaneous statistical equilibrium commonly assumed in numerical modeling. We improve on earlier simulations of the solar atmosphere that only included non-equilibrium hydrogen ionization by performing a 2D radiation-magnetohydrodynamics simulation featuring non-equilibrium ionization of both hydrogen and helium. The simulation includes the effect of hydrogen Lyα and the EUV radiation from the corona on the ionization and heating of the atmosphere. Details on code implementation are given. We obtain helium ion fractions that are far from their equilibrium values. Comparison with models with local thermodynamicmore » equilibrium (LTE) ionization shows that non-equilibrium helium ionization leads to higher temperatures in wavefronts and lower temperatures in the gas between shocks. Assuming LTE ionization results in a thermostat-like behavior with matter accumulating around the temperatures where the LTE ionization fractions change rapidly. Comparison of DEM curves computed from our models shows that non-equilibrium ionization leads to more radiating material in the temperature range 11–18 kK, compared to models with LTE helium ionization. We conclude that non-equilibrium helium ionization is important for the dynamics and thermal structure of the upper chromosphere and transition region. It might also help resolve the problem that intensities of chromospheric lines computed from current models are smaller than those observed.« less

Hyperbolic heat conduction, effective temperature, and third law for nonequilibrium systems with heat flux

NASA Astrophysics Data System (ADS)

Sobolev, S. L.

2018-02-01

Some analogies between different nonequilibrium heat conduction models, particularly random walk, the discrete variable model, and the Boltzmann transport equation with the single relaxation time approximation, have been discussed. We show that, under an assumption of a finite value of the heat carrier velocity, these models lead to the hyperbolic heat conduction equation and the modified Fourier law with relaxation term. Corresponding effective temperature and entropy have been introduced and analyzed. It has been demonstrated that the effective temperature, defined as a geometric mean of the kinetic temperatures of the heat carriers moving in opposite directions, acts as a criterion for thermalization and is a nonlinear function of the kinetic temperature and heat flux. It is shown that, under highly nonequilibrium conditions when the heat flux tends to its maximum possible value, the effective temperature, heat capacity, and local entropy go to zero even at a nonzero equilibrium temperature. This provides a possible generalization of the third law to nonequilibrium situations. Analogies and differences between the proposed effective temperature and some other definitions of a temperature in nonequilibrium state, particularly for active systems, disordered semiconductors under electric field, and adiabatic gas flow, have been shown and discussed. Illustrative examples of the behavior of the effective temperature and entropy during nonequilibrium heat conduction in a monatomic gas and a strong shockwave have been analyzed.

Exploring the nonequilibrium dynamics of ultracold quantum gases by using numerical tools

NASA Astrophysics Data System (ADS)

Heidrich-Meisner, Fabian

Numerical tools such as exact diagonalization or the density matrix renormalization group method have been vital for the study of the nonequilibrium dynamics of strongly correlated many-body systems. Moreover, they provided unique insight for the interpretation of quantum gas experiments, whenever a direct comparison with theory is possible. By considering the example of the experiment by Ronzheimer et al., in which both an interaction quench and the release of bosons from a trap into an empty optical lattice (sudden expansion) was realized, I discuss several nonequilibrium effects of strongly interacting quantum gases. These include the thermalization of a closed quantum system and its connection to the eigenstate thermalization hypothesis, nonequilibrium mass transport, dynamical fermionization, and transient phenomena such as quantum distillation or dynamical quasicondensation. I highlight the role of integrability in giving rise to ballistic transport in strongly interacting 1D systems and in determining the asymptotic state after a quantum quench. The talk concludes with a perspective on open questions concerning 2D systems and the numerical simulation of their nonequilibrium dynamics. Supported by Deutsche Forschungsgemeinschaft (DFG) via FOR 801.

Influence of nonequilibrium radiation and shape change on aerothermal environment of Jovian entry body

NASA Technical Reports Server (NTRS)

Tiwari, S. N.; Subramanian, S. V.

1980-01-01

Radiative transfer equations are derived under nonequilibrium conditions which include multilevel energy transitions. The nonequalibrium results, obtained with and without ablation injection in the shock layer, are found to be greatly influenced by the temperature distribution in the shock layer. In the absence of ablative products, the convective and radiative heating to the entry body are reduced significantly under nonequilibrium conditions. The influence of nonequilibrium is found to be greater at higher entry altitudes. With coupled ablation and carbon phenolic injection, 16 chemical species are used in the ablation layer for radiation absorption. Equilibrium and nonequilibrium results are compared under peak heating conditions. A 45 degree sphere cone, a 35 degree hyperboloid, and a 45 degree ellipsoid were used to study probe shape change. Results indicate that the shock layer flow field and heat transfer to the body are influenced significantly by the probe shape change. The effect of shape change on radiative heating of the afterbodies is found to be considerably larger for the sphere cone and ellipsoid than for the hyperboloid.

Nonequilibrium two-dimensional Ising model with stationary uphill diffusion.

PubMed

Colangeli, Matteo; Giardinà, Cristian; Giberti, Claudio; Vernia, Cecilia

2018-03-01

Usually, in a nonequilibrium setting, a current brings mass from the highest density regions to the lowest density ones. Although rare, the opposite phenomenon (known as "uphill diffusion") has also been observed in multicomponent systems, where it appears as an artificial effect of the interaction among components. We show here that uphill diffusion can be a substantial effect, i.e., it may occur even in single component systems as a consequence of some external work. To this aim we consider the two-dimensional ferromagnetic Ising model in contact with two reservoirs that fix, at the left and the right boundaries, magnetizations of the same magnitude but of opposite signs.We provide numerical evidence that a class of nonequilibrium steady states exists in which, by tuning the reservoir magnetizations, the current in the system changes from "downhill" to "uphill". Moreover, we also show that, in such nonequilibrium setup, the current vanishes when the reservoir magnetization attains a value approaching, in the large volume limit, the magnetization of the equilibrium dynamics, thus establishing a relation between equilibrium and nonequilibrium properties.

Nonequilibrium two-dimensional Ising model with stationary uphill diffusion

NASA Astrophysics Data System (ADS)

Colangeli, Matteo; Giardinà, Cristian; Giberti, Claudio; Vernia, Cecilia

2018-03-01

Usually, in a nonequilibrium setting, a current brings mass from the highest density regions to the lowest density ones. Although rare, the opposite phenomenon (known as "uphill diffusion") has also been observed in multicomponent systems, where it appears as an artificial effect of the interaction among components. We show here that uphill diffusion can be a substantial effect, i.e., it may occur even in single component systems as a consequence of some external work. To this aim we consider the two-dimensional ferromagnetic Ising model in contact with two reservoirs that fix, at the left and the right boundaries, magnetizations of the same magnitude but of opposite signs.We provide numerical evidence that a class of nonequilibrium steady states exists in which, by tuning the reservoir magnetizations, the current in the system changes from "downhill" to "uphill". Moreover, we also show that, in such nonequilibrium setup, the current vanishes when the reservoir magnetization attains a value approaching, in the large volume limit, the magnetization of the equilibrium dynamics, thus establishing a relation between equilibrium and nonequilibrium properties.

Exact results in nonequilibrium statistical mechanics: Formalism and applications in chemical kinetics and single-molecule free energy estimation

NASA Astrophysics Data System (ADS)

Adib, Artur B.

In the last two decades or so, a collection of results in nonequilibrium statistical mechanics that departs from the traditional near-equilibrium framework introduced by Lars Onsager in 1931 has been derived, yielding new fundamental insights into far-from-equilibrium processes in general. Apart from offering a more quantitative statement of the second law of thermodynamics, some of these results---typified by the so-called "Jarzynski equality"---have also offered novel means of estimating equilibrium quantities from nonequilibrium processes, such as free energy differences from single-molecule "pulling" experiments. This thesis contributes to such efforts by offering three novel results in nonequilibrium statistical mechanics: (a) The entropic analog of the Jarzynski equality; (b) A methodology for estimating free energies from "clamp-and-release" nonequilibrium processes; and (c) A directly measurable symmetry relation in chemical kinetics similar to (but more general than) chemical detailed balance. These results share in common the feature of remaining valid outside Onsager's near-equilibrium regime, and bear direct applicability in protein folding kinetics as well as in single-molecule free energy estimation.

Testing and Implementation of Advanced Reynolds Stress Models

NASA Technical Reports Server (NTRS)

Speziale, Charles G.

1997-01-01

A research program was proposed for the testing and implementation of advanced turbulence models for non-equilibrium turbulent flows of aerodynamic importance that are of interest to NASA. Turbulence models that are being developed in connection with the Office of Naval Research ARI in Non-equilibrium are provided for implementation and testing in aerodynamic flows at NASA Langley Research Center. Close interactions were established with researchers at Nasa Langley RC and refinements to the models were made based on the results of these tests. The models that have been considered include two-equation models with an anisotropic eddy viscosity as well as full second-order closures. Three types of non-equilibrium corrections to the models have been considered in connection with the ARI on Nonequilibrium Turbulence: conducted for ONR.

Nonequilibrium combustion effects in supersonic streams

NASA Technical Reports Server (NTRS)

Jensen, R. M.; Bryce, C. A.; Reese, B. A.

1972-01-01

This research program is a theoretical and experimental investigation of the effect of nonequilibrium conditions upon the performance of combustors employing supersonic flows. Calculations and experiments are made regarding the effects on the ignition of hydrogen of the nonequilibrium species (free radicals, atoms, water vapor, etc.) obtained using vitiated air. Results of this investigation show that the nonequilibrium free-radical content from a supersonic vitiated air source will cause early ignition of the hydrogen. An analysis of heated air expended from a high temperature source to test section conditions also indicates that there is sufficient free radical content in the incoming flow to cause early ignition. Water vapor, an inherent contaminant in the generation of vitiated air, was found to reduce the ignition delay period under the experimental conditions considered.

Free energy landscape from path-sampling: application to the structural transition in LJ38

NASA Astrophysics Data System (ADS)

Adjanor, G.; Athènes, M.; Calvo, F.

2006-09-01

We introduce a path-sampling scheme that allows equilibrium state-ensemble averages to be computed by means of a biased distribution of non-equilibrium paths. This non-equilibrium method is applied to the case of the 38-atom Lennard-Jones atomic cluster, which has a double-funnel energy landscape. We calculate the free energy profile along the Q4 bond orientational order parameter. At high or moderate temperature the results obtained using the non-equilibrium approach are consistent with those obtained using conventional equilibrium methods, including parallel tempering and Wang-Landau Monte Carlo simulations. At lower temperatures, the non-equilibrium approach becomes more efficient in exploring the relevant inherent structures. In particular, the free energy agrees with the predictions of the harmonic superposition approximation.

Estimates of nonequilibrium radiation for Venus entry. [generated by chemical reactions in shock layers

NASA Technical Reports Server (NTRS)

Grose, W. L.; Nealy, J. E.

1975-01-01

The present investigation is an analysis of the radiation from the chemical nonequilibrium region in the shock layer about a vehicle during Venus entry. The radiation and the flow were assumed to be uncoupled. An inviscid, nonequilibrium flowfield was calculated and an effective electronic temperature was determined for the predominant radiating species. Species concentrations and electronic temperature were then input into a radiation transport code to calculate heating rates. The present results confirm earlier investigations which indicate that the radiation should be calculated using electronic temperatures for the radiating species. These temperatures are not related in a simple way to the local translational temperature. For the described mission, the nonequilibrium radiative heating rate is approximately twice the corresponding equilibrium value at peak heating.

Effect of non-equilibrium flow chemistry and surface catalysis on surface heating to AFE

NASA Technical Reports Server (NTRS)

Stewart, David A.; Henline, William D.; Chen, Yih-Kanq

1991-01-01

The effect of nonequilibrium flow chemistry on the surface temperature distribution over the forebody heat shield on the Aeroassisted Flight Experiment (AFE) vehicle was investigated using a reacting boundary-layer code. Computations were performed by using boundary-layer-edge properties determined from global iterations between the boundary-layer code and flow field solutions from a viscous shock layer (VSL) and a full Navier-Stokes solution. Surface temperature distribution over the AFE heat shield was calculated for two flight conditions during a nominal AFE trajectory. This study indicates that the surface temperature distribution is sensitive to the nonequilibrium chemistry in the shock layer. Heating distributions over the AFE forebody calculated using nonequilibrium edge properties were similar to values calculated using the VSL program.

Electro-suppression of water nano-droplets' solidification in no man's land: Electromagnetic fields' entropic trapping of supercooled water

NASA Astrophysics Data System (ADS)

Nandi, Prithwish K.; Burnham, Christian J.; English, Niall J.

2018-01-01

Understanding water solidification, especially in "No Man's Land" (NML) (150 K < T < 235 K) is crucially important (e.g., upper-troposphere cloud processes) and challenging. A rather neglected aspect of tropospheric ice-crystallite formation is inevitably present electromagnetic fields' role. Here, we employ non-equilibrium molecular dynamics of aggressively quenched supercooled water nano-droplets in the gas phase under NML conditions, in externally applied electromagnetic (e/m) fields, elucidating significant differences between effects of static and oscillating fields: although static fields induce "electro-freezing," e/m fields exhibit the contrary - solidification inhibition. This anti-freeze action extends not only to crystal-ice formation but also restricts amorphisation, i.e., suppression of low-density amorphous ice which forms otherwise in zero-field NML environments. E/m-field applications maintain water in the deeply supercooled state in an "entropic trap," which is ripe for industrial impacts in cryo-freezing, etc.

Solution x-ray scattering and structure formation in protein dynamics

NASA Astrophysics Data System (ADS)

Nasedkin, Alexandr; Davidsson, Jan; Niemi, Antti J.; Peng, Xubiao

2017-12-01

We propose a computationally effective approach that builds on Landau mean-field theory in combination with modern nonequilibrium statistical mechanics to model and interpret protein dynamics and structure formation in small- to wide-angle x-ray scattering (S/WAXS) experiments. We develop the methodology by analyzing experimental data in the case of Engrailed homeodomain protein as an example. We demonstrate how to interpret S/WAXS data qualitatively with a good precision and over an extended temperature range. We explain experimental observations in terms of protein phase structure, and we make predictions for future experiments and for how to analyze data at different ambient temperature values. We conclude that the approach we propose has the potential to become a highly accurate, computationally effective, and predictive tool for analyzing S/WAXS data. For this, we compare our results with those obtained previously in an all-atom molecular dynamics simulation.

Formation of charged nanoparticles in hydrocarbon flames: principal mechanisms

NASA Astrophysics Data System (ADS)

Starik, A. M.; Savel'ev, A. M.; Titova, N. S.

2008-11-01

The processes of charged gaseous and particulate species formation in sooting hydrocarbon/air flame are studied. The original kinetic model, comprising the chemistry of neutral and charged gaseous species, generation of primary clusters, which then undergo charging due to attachment of ions and electrons to clusters and via thermoemission, and coagulation of charged-charged, charged-neutral and neutral-neutral particles, is reported. The analysis shows that the principal mechanisms of charged particle origin in hydrocarbon flames are associated with the attachment of ions and electrons produced in the course of chemoionization reactions to primary small clusters and particles and coagulation via charged-charged and charged-neutral particle interaction. Thermal ionization of particles does not play a significant role in the particle charging. This paper was presented at the Third International Symposium on Nonequilibrium Process, combustion, and Atmospheric Phenomena (Dagomys, Sochi, Russia, 25-29 June 2007).

Internal oxidation phenomenon in pure copper

NASA Astrophysics Data System (ADS)

Rudolf, Rebeka; Anžel, Ivan

2009-04-01

This paper presents two special kinds of internal oxidation phenomenon that can take place in pure metals containing a high concentration of non-equilibrium defects. These processes are Internal Oxidation (IO) and Internal Carbonisation (IC). Both processes start with the dissolution of oxidant (O or C) into the pure metal at the free surfaces, and continue with the diffusion of oxidant atoms into the metal matrix volume, where they are trapped at numerous defects within the crystal lattice. Increasing oxidant activity at these places causes local oxidation of the matrix and, consequently, precipitation of fine oxide or graphite particles. The IO and IC processes were tested on the rapidly solidified pure copper which was produced by the Chill-Block Melt Spinning Technique. Analysis of the IO process showed the formation of Cu-Cu2O, and the formation of Cu-C composite from the IC process.

Eddy, drift wave and zonal flow dynamics in a linear magnetized plasma

PubMed Central

Arakawa, H.; Inagaki, S.; Sasaki, M.; Kosuga, Y.; Kobayashi, T.; Kasuya, N.; Nagashima, Y.; Yamada, T.; Lesur, M.; Fujisawa, A.; Itoh, K.; Itoh, S.-I.

2016-01-01

Turbulence and its structure formation are universal in neutral fluids and in plasmas. Turbulence annihilates global structures but can organize flows and eddies. The mutual-interactions between flow and the eddy give basic insights into the understanding of non-equilibrium and nonlinear interaction by turbulence. In fusion plasma, clarifying structure formation by Drift-wave turbulence, driven by density gradients in magnetized plasma, is an important issue. Here, a new mutual-interaction among eddy, drift wave and flow in magnetized plasma is discovered. A two-dimensional solitary eddy, which is a perturbation with circumnavigating motion localized radially and azimuthally, is transiently organized in a drift wave – zonal flow (azimuthally symmetric band-like shear flows) system. The excitation of the eddy is synchronized with zonal perturbation. The organization of the eddy has substantial impact on the acceleration of zonal flow. PMID:27628894

Theory of Metastable State Relaxation in a Gravitational Field for Non-Critical Binary Systems with Non-Conserved Order Parameter

NASA Technical Reports Server (NTRS)

Izmailov, Alexander F.; Myerson, Allan S.

1993-01-01

A new mathematical ansatz is developed for solution of the time-dependent Ginzburg-Landau nonlinear partial differential equation describing metastable state relaxation in binary (solute+solvent) non-critical solutions with non-conserved scalar order parameter in presence of a gravitational field. It has been demonstrated analytically that in such systems metastability initiates heterogeneous solute redistribution which results in the formation of a non-equilibrium singly-periodic spatial solute structure in the new solute-rich phase. The critical radius of nucleation and the induction time in these systems are gravity-dependent. It has also been proved that metastable state relaxation in vertical columns of supersaturated non-critical binary solutions leads to formation of the solute concentration gradient. Analytical expression for this concentration gradient is found and analysed. It is concluded that gravity can initiate phase separation (nucleation or spinodal decomposition).

Magnetic fields and radiative shocks in protogalaxies and the origin of globular clusters

NASA Technical Reports Server (NTRS)

Shapiro, Paul R.; Clocchiatti, Alejandro; Kang, Hyesung

1992-01-01

The paper examines the hypothesis that globular clusters formed from gravitational instability in dense sheets of gas produced behind radiative shocks inside protogalaxies, such as those produced by the collision of subgalactic mass fragments partaking of the virial motions within the protogalaxy, in order to determine the differences which result if a magnetic field is present in the preshock medium. The MHD conservation equations are solved along with rate equations for nonequilibrium ionization, recombination, molecular formation and dissociation, and the equations of radiative transfer for steady-state shocks of velocity 300 km/s in a gas of preshock densities of 0.1-1 cu cm, and magnetic field strengths of 0.1-6 micro-G. The magnetic field is found to limit the degree of postshock compression and, thereby, to reduce the level of external radiation flux required to suppress H2 formation and cooling.

Merging Clusters, Cluster Outskirts, and Large Scale Filaments

NASA Astrophysics Data System (ADS)

Randall, Scott; Alvarez, Gabriella; Bulbul, Esra; Jones, Christine; Forman, William; Su, Yuanyuan; Miller, Eric D.; Bourdin, Herve; Scott Randall

2018-01-01

Recent X-ray observations of the outskirts of clusters show that entropy profiles of the intracluster medium (ICM) generally flatten and lie below what is expected from purely gravitational structure formation near the cluster's virial radius. Possible explanations include electron/ion non-equilibrium, accretion shocks that weaken during cluster formation, and the presence of unresolved cool gas clumps. Some of these mechanisms are expected to correlate with large scale structure (LSS), such that the entropy is lower in regions where the ICM interfaces with LSS filaments and, presumably, the warm-hot intergalactic medium (WHIM). Major, binary cluster mergers are expected to take place at the intersection of LSS filaments, with the merger axis initially oriented along a filament. We present results from deep X-ray observations of the virialization regions of binary, early-stage merging clusters, including a possible detection of the dense end of the WHIM along a LSS filament.

Methane cycling. Nonequilibrium clumped isotope signals in microbial methane.

PubMed

Wang, David T; Gruen, Danielle S; Lollar, Barbara Sherwood; Hinrichs, Kai-Uwe; Stewart, Lucy C; Holden, James F; Hristov, Alexander N; Pohlman, John W; Morrill, Penny L; Könneke, Martin; Delwiche, Kyle B; Reeves, Eoghan P; Sutcliffe, Chelsea N; Ritter, Daniel J; Seewald, Jeffrey S; McIntosh, Jennifer C; Hemond, Harold F; Kubo, Michael D; Cardace, Dawn; Hoehler, Tori M; Ono, Shuhei

2015-04-24

Methane is a key component in the global carbon cycle, with a wide range of anthropogenic and natural sources. Although isotopic compositions of methane have traditionally aided source identification, the abundance of its multiply substituted "clumped" isotopologues (for example, (13)CH3D) has recently emerged as a proxy for determining methane-formation temperatures. However, the effect of biological processes on methane's clumped isotopologue signature is poorly constrained. We show that methanogenesis proceeding at relatively high rates in cattle, surface environments, and laboratory cultures exerts kinetic control on (13)CH3D abundances and results in anomalously elevated formation-temperature estimates. We demonstrate quantitatively that H2 availability accounts for this effect. Clumped methane thermometry can therefore provide constraints on the generation of methane in diverse settings, including continental serpentinization sites and ancient, deep groundwaters. Copyright © 2015, American Association for the Advancement of Science.

Statistical physics of human cooperation

NASA Astrophysics Data System (ADS)

Perc, Matjaž; Jordan, Jillian J.; Rand, David G.; Wang, Zhen; Boccaletti, Stefano; Szolnoki, Attila

2017-05-01

Extensive cooperation among unrelated individuals is unique to humans, who often sacrifice personal benefits for the common good and work together to achieve what they are unable to execute alone. The evolutionary success of our species is indeed due, to a large degree, to our unparalleled other-regarding abilities. Yet, a comprehensive understanding of human cooperation remains a formidable challenge. Recent research in the social sciences indicates that it is important to focus on the collective behavior that emerges as the result of the interactions among individuals, groups, and even societies. Non-equilibrium statistical physics, in particular Monte Carlo methods and the theory of collective behavior of interacting particles near phase transition points, has proven to be very valuable for understanding counterintuitive evolutionary outcomes. By treating models of human cooperation as classical spin models, a physicist can draw on familiar settings from statistical physics. However, unlike pairwise interactions among particles that typically govern solid-state physics systems, interactions among humans often involve group interactions, and they also involve a larger number of possible states even for the most simplified description of reality. The complexity of solutions therefore often surpasses that observed in physical systems. Here we review experimental and theoretical research that advances our understanding of human cooperation, focusing on spatial pattern formation, on the spatiotemporal dynamics of observed solutions, and on self-organization that may either promote or hinder socially favorable states.

Bright solitons in non-equilibrium coherent quantum matter

PubMed Central

Pinsker, F.; Flayac, H.

2016-01-01

We theoretically demonstrate a mechanism for bright soliton generation in spinor non-equilibrium Bose–Einstein condensates made of atoms or quasi-particles such as polaritons in semiconductor microcavities. We give analytical expressions for bright (half) solitons as minimizing functions of a generalized non-conservative Lagrangian elucidating the unique features of inter and intra-competition in non-equilibrium systems. The analytical results are supported by a detailed numerical analysis that further shows the rich soliton dynamics inferred by their instability and mutual cross-interactions. PMID:26997892

Effects of nonequilibrium ablation chemistry on Viking radio blackout.

NASA Technical Reports Server (NTRS)

Evans, J. S.; Schexnayder, C. J., Jr.; Grose, W. L.

1973-01-01

The length of the entry blackout period during descent of the Viking Lander into the Mars atmosphere is predicted from calculated profiles of electron density in the shock layer over the aeroshell. Nonequilibrium chemistry plays a key role in the calculation, both in the inviscid flow and in the boundary layer. This is especially true in the boundary layer contaminated with ablation material, for which nonequilibrium chemistry predicts electron densities two decades lower than the same case calculated with equilibrium chemistry.

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

Choi, Jeong

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

PREFACE: International Symposium on Non-Equilibrium Soft Matter 2010 International Symposium on Non-Equilibrium Soft Matter 2010

NASA Astrophysics Data System (ADS)

Kawakatsu, T.; Matsuyama, A.; Ohta, T.; Tanaka, H.; Tanaka, S.

2011-07-01

Soft matter is a rapidly growing interdisciplinary research field covering a range of subject areas including physics, chemistry, biology, mathematics and engineering. Some of the important universal features of these materials are their mesoscopic structures and their dynamics. Due to the existence of such large-scale structures, which nevertheless exhibit interactions of the order of the thermal energy, soft matter can readily be taken out of equilibrium by imposing a weak external field such as an electric field, a mechanical stress or a shear flow. The importance of the coexistence of microscopic molecular dynamics and the mesoscopic/macroscopic structures and flows requires us to develop hierarchical approaches to understand the nonlinear and nonequilibrium phenomena, which is one of the central issues of current soft matter research. This special section presents selected contributions from the 'International Symposium on Non-Equilibrium Soft Matter 2010' held from 17-20 August 2010 in Nara, Japan, which aimed to describe recent advances in soft matter research focusing especially on its nonequilibrium aspects. The topics discussed cover statics and dynamics of a wide variety of materials ranging from traditional soft matter like polymers, gels, emulsions, liquid crystals and colloids to biomaterials such as biopolymers and biomembranes. Among these studies, we highlighted the physics of biomembranes and vesicles, which has attracted great attention during the last decade; we organized a special session for this active field. The work presented in this issue deals with (1) structure formation in biomembranes and vesicles, (2) rheology of polymers and gels, (3) mesophases in block copolymers, (4) mesoscopic structures in liquid crystals and ionic liquids, and (5) nonequilibrium dynamics. This symposium was organized as part of a research project supported by the Grant-in-Aid for the priority area 'Soft Matter Physics' (2006-2010) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. We thank those who contributed to this symposium as well as members of the 'Soft Matter Physics' project for their valuable discussions and collaborations. Non-equilibrium soft matter contents Insights on raft behavior from minimal phenomenological models G Garbès Putzel and M Schick Dynamical membrane curvature instability controlled by intermonolayer friction Anne-Florence Bitbol, Jean-Baptiste Fournier, Miglena I Angelova and Nicolas Puff Numerical investigations of the dynamics of two-component vesicles Takashi Taniguchi, Miho Yanagisawa and Masayuki Imai Asymmetric distribution of cone-shaped lipids in a highly curved bilayer revealed by a small angle neutron scattering technique Y Sakuma, N Urakami, T Taniguchi and M Imai Hydration, phase separation and nonlinear rheology of temperature-sensitive water-soluble polymers Fumihiko Tanaka, Tsuyoshi Koga, Isamu Kaneda and Françoise M Winnik Morphology and rheology of an immiscible polymer blend subjected to a step electric field under shear flow H Orihara, Y Nishimoto, K Aida, Y H Na, T Nagaya and S Ujiie Surfactant-induced friction reduction for hydrogels in the boundary lubrication regime Kosuke Kamada, Hidemitsu Furukawa, Takayuki Kurokawa, Tomohiro Tada, Taiki Tominaga, Yukihiro Nakano and Jian Ping Gong Fabrication and structural analysis of polyrotaxane fibers and films Yasuhiro Sakai, Kentaro Ueda, Naoya Katsuyama, Koji Shimizu, Shunya Sato, Jun Kuroiwa, Jun Araki, Akira Teramoto, Koji Abe, Hideaki Yokoyama and Kohzo Ito Micellization kinetics of diblock copolymers in a homopolymer matrix: a self-consistent field study Raghuram Thiagarajan and David C Morse Hierarchical self-assembly of two-length-scale multiblock copolymers Gerrit ten Brinke, Katja Loos, Ivana Vukovic and Gerrit Gobius du Sart Kaleidoscopic morphologies from ABC star-shaped terpolymers Yushu Matsushita, Kenichi Hayashida, Tomonari Dotera and Atsushi Takano Direct and inverted nematic dispersions for soft matter photonics I Muševič, M Škarabot and M Humar Solvation effects in phase transitions in soft matter Akira Onuki, Takeaki Araki and Ryuichi Okamoto Non-equilibrium dynamics of 2D liquid crystals driven by transmembrane gas flow Kazuyoshi Seki, Ken Ueda, Yu-ichi Okumura and Yuka Tabe Roles of bond orientational ordering in glass transition and crystallization Hajime Tanaka Shear banding in thixotropic and normal emulsions José Paredes, Noushine Shahidzadeh-Bonn and Daniel Bonn Effects of hydrodynamic interactions in binary colloidal mixtures driven oppositely by oscillatory external fields Adam Wysocki and Hartmut Löwen Onsager's variational principle in soft matter Masao Doi

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1994-01-01

The primary accomplishments of the project were as follows: (1) From an overall standpoint, the primary accomplishment of this research was the development of a complete gasdynamic-radiatively coupled nonequilibrium viscous shock layer solution method for axisymmetric blunt bodies. This method can be used for rapid engineering modeling of nonequilibrium re-entry flowfields over a wide range of conditions. (2) Another significant accomplishment was the development of an air radiation model that included local thermodynamic nonequilibrium (LTNE) phenomena. (3) As part of this research, three electron-electronic energy models were developed. The first was a quasi-equilibrium electron (QEE) model which determined an effective free electron temperature and assumed that the electronic states were in equilibrium with the free electrons. The second was a quasi-equilibrium electron-electronic (QEEE) model which computed an effective electron-electronic temperature. The third model was a full electron-electronic (FEE) differential equation model which included convective, collisional, viscous, conductive, vibrational coupling, and chemical effects on electron-electronic energy. (4) Since vibration-dissociation coupling phenomena as well as vibrational thermal nonequilibrium phenomena are important in the nonequilibrium zone behind a shock front, a vibrational energy and vibration-dissociation coupling model was developed and included in the flowfield model. This model was a modified coupled vibrational dissociation vibrational (MCVDV) model and also included electron-vibrational coupling. (5) Another accomplishment of the project was the usage of the developed models to investigate radiative heating. (6) A multi-component diffusion model which properly models the multi-component nature of diffusion in complex gas mixtures such as air, was developed and incorporated into the blunt body model. (7) A model was developed to predict the magnitude and characteristics of the shock wave precursor ahead of vehicles entering the Earth's atmosphere. (8) Since considerable data exists for radiating nonequilibrium flow behind normal shock waves, a normal shock wave version of the blunt body code was developed. (9) By comparing predictions from the models and codes with available normal shock data and the flight data of Fire II, it is believed that the developed flowfield and nonequilibrium radiation models have been essentially validated for engineering applications.

Characteristics of pattern formation and evolution in approximations of Physarum transport networks.

PubMed

Jones, Jeff

2010-01-01

Most studies of pattern formation place particular emphasis on its role in the development of complex multicellular body plans. In simpler organisms, however, pattern formation is intrinsic to growth and behavior. Inspired by one such organism, the true slime mold Physarum polycephalum, we present examples of complex emergent pattern formation and evolution formed by a population of simple particle-like agents. Using simple local behaviors based on chemotaxis, the mobile agent population spontaneously forms complex and dynamic transport networks. By adjusting simple model parameters, maps of characteristic patterning are obtained. Certain areas of the parameter mapping yield particularly complex long term behaviors, including the circular contraction of network lacunae and bifurcation of network paths to maintain network connectivity. We demonstrate the formation of irregular spots and labyrinthine and reticulated patterns by chemoattraction. Other Turing-like patterning schemes were obtained by using chemorepulsion behaviors, including the self-organization of regular periodic arrays of spots, and striped patterns. We show that complex pattern types can be produced without resorting to the hierarchical coupling of reaction-diffusion mechanisms. We also present network behaviors arising from simple pre-patterning cues, giving simple examples of how the emergent pattern formation processes evolve into networks with functional and quasi-physical properties including tensionlike effects, network minimization behavior, and repair to network damage. The results are interpreted in relation to classical theories of biological pattern formation in natural systems, and we suggest mechanisms by which emergent pattern formation processes may be used as a method for spatially represented unconventional computation.

Synthesis of nanowires and nanoparticles of cubic aluminium nitride

NASA Astrophysics Data System (ADS)

Balasubramanian, C.; Godbole, V. P.; Rohatgi, V. K.; Das, A. K.; Bhoraskar, S. V.

2004-03-01

Nanostructures of cubic aluminium nitride were synthesized by DC arc-plasma-induced melting of aluminium in a nitrogen-argon ambient. The material flux ejected from the molten aluminium surface was found to react with nitrogen under highly non-equilibrium conditions and subsequently condense on a water-cooled surface to yield a mixture of nanowires and nanoparticles of crystalline cubic aluminium nitride. Both x-ray diffraction and electron diffraction measurements revealed that the as-synthesized nitrides adopted the cubic phase. Fourier transform infrared spectroscopy was used to understand the bonding configuration. Microstructural features of the synthesized material were best studied by transmission electron microscopy. From these analyses cubic aluminium nitride was found to be the dominating phase for both nanowires and nanoparticles synthesized at low currents. The typical particle size distribution was found to range over 15-80 nm, whereas the wires varied from 30 to 100 nm in diameter and 500 to 700 nm in length, depending upon the process parameters such as arc current and the nitrogen pressure. The reaction products inside the plasma zone were also obtained theoretically by minimization of free energy and the favourable zone temperature necessary for the formation of aluminium nitride was found to be {\\sim } 6000 K. Results are discussed in view of the highly non-equilibrium conditions that prevail during the arc-plasma synthesis.

Modeling of Rapid Solidification with Undercooling Effect During Droplet Flattening on a Substrate in Coating Formation

NASA Astrophysics Data System (ADS)

Shukla, Rajesh Kumar; Patel, Virendra; Kumar, Arvind

2018-02-01

The coating deposit on the substrate in thermal spray coating process develops by solidification of individual molten particle which impacts, flattens and solidifies on the surface of the substrate. Droplet flattening and solidification typically involves rapid cooling. In this paper, a model for non-equilibrium rapid solidification of a molten droplet spreading onto a substrate is presented. Transient flow during droplet impact and its subsequent spreading is considered using the volume of fluid surface tracking method which was fully coupled with the rapid solidification model. The rapid solidification model includes undercooling, nucleation, interface tracking, non-equilibrium solidification kinetics and combined heat transfer and fluid flow as required to treat a non-stagnant splat formed from droplet flattening. The model is validated with the literature results on stagnant splats. Subsequently, using the model the characteristics of the rapidly solidifying interface for non-stagnant splat, such as interface velocity and interface temperature, are described and the effect of undercooling and interfacial heat transfer coefficient are highlighted. In contrast to the stagnant splat, the non-stagnant splat considered in this study displays interesting features in the rapidly solidifying interface. These are attributed to droplet thinning and droplet recoiling that occur during the droplet spreading process.

Available Energy via Nonequilibrium Thermodynamics.

ERIC Educational Resources Information Center

Woollett, E. L.

1979-01-01

Presents basic relations involving the concept of available energy that are derived from the local equations of nonequilibrium thermodynamics. The equations and applications of the local thermodynamic equilibrium LTD model are also presented. (HM)

Highly efficient chiral resolution of DL-arginine by cocrystal formation followed by recrystallization under preferential-enrichment conditions.

PubMed

Iwama, Sekai; Kuyama, Kazunori; Mori, Yuko; Manoj, Kochunnoonny; Gonnade, Rajesh G; Suzuki, Katsuaki; Hughes, Colan E; Williams, P Andrew; Harris, Kenneth D M; Veesler, Stéphane; Takahashi, Hiroki; Tsue, Hirohito; Tamura, Rui

2014-08-11

An excellent chiral symmetry-breaking spontaneous enantiomeric resolution phenomenon, denoted preferential enrichment, was observed on recrystallization of the 1:1 cocrystal of dl-arginine and fumaric acid, which is classified as a racemic compound crystal with a high eutectic ee value (>95 %), under non-equilibrium crystallization conditions. On the basis of temperature-controlled video microscopy and in situ time-resolved solid-state (13) C NMR spectroscopic studies on the crystallization process, a new mechanism of phase transition that can induce preferential enrichment is proposed. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

In Operando XRD and TXM Study on the Metastable Structure Change of NaNi 1/3Fe 1/3Mn 1/3O 2 under Electrochemical Sodium-Ion Intercalation

DOE PAGES

Xie, Yingying; Wang, Hong; Xu, Guiliang; ...

2016-09-02

In operando XRD and TXM-XANES approaches demonstrate that structure evolution in NaNi 1/3Fe 1/3Mn 1/3O 2 during cycling follows a continuous change, and the formation of a nonequilibrium solid solution phase in the existence of two phases. Here, an O3' and P3' monoclinic phase occur, and redox couples of Ni 3+/Ni 4+ and Fe 3+/Fe 4+ are mainly responsible in the charge voltage range from 4.0 to 4.3 V.

Fractal structure of low-temperature plasma of arc discharge as a consequence of the interaction of current sheets

NASA Astrophysics Data System (ADS)

Smolanov, N. A.

2016-01-01

The structure of the particles deposited from the plasma arc discharge were studied. The flow of plasma spreading from the cathode spot to the walls of the vacuum chamber. Electric and magnetic fields to influence the plasma flow. The fractal nature of the particles from the plasma identified by small-angle X-ray scattering. Possible cause of their formation is due to the instability of the growth front and nonequilibrium conditions for their production - a high speed transition of the vapor-liquid-solid or vapor - crystal. The hypothesis of a plasma arc containing dust particles current sheets was proposed.

Infrared radiation and inversion population of CO2 laser levels in Venusian and Martian atmospheres

NASA Technical Reports Server (NTRS)

Gordiyets, B. F.; Panchenko, V. Y.

1983-01-01

Formation mechanisms of nonequilibrium 10 micron CO2 molecule radiation and the possible existence of a natural laser effect in the upper atmospheres of Venus and Mars are theoretically studied. An analysis is made of the excitation process of CO2 molecule vibrational-band levels (with natural isotropic content) induced by direct solar radiation in bands 10.6, 9.4, 4.3, 2.7 and 2.0 microns. The model of partial vibrational-band temperatures was used in the case. The problem of IR radiation transfer in vibrational-rotational bands was solved in the radiation escape approximation.

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.

Chemical nonequilibrium effects on the inviscid flow in the windward plane of symmetry of two simplified shuttle configurations

NASA Technical Reports Server (NTRS)

Lordi, J. A.; Vidal, R. J.; Johnson, C. B.

1973-01-01

A theoretical study was made to delineate the effects of thermochemical nonequilibrium in the inviscid flow field of a representative space shuttle orbiter configuration. The study was based on experimental pressure data which was used as an input to a stream tube computer program. The pressure data from two configurations are tabulated. Calculations were restricted to the windward plane of symmetry and the calculations covered an altitude range from 200,000 to 250,000 feet at velocities of 16,000 to 24,000 feet per second respectively. Angles of attack of 20 and 40 degrees were included. The calculations show that the nonequilibrium effects are confined largely to the entropy layer expect at the highest altitude, where significant nonequilibrium effects are observed in the entire inviscid flow field.

Nonequilibrium quantum absorption refrigerator

NASA Astrophysics Data System (ADS)

Du, Jian-Ying; Zhang, Fu-Lin

2018-06-01

We study a quantum absorption refrigerator, in which a target qubit is cooled by two machine qubits in a nonequilibrium steady-state. It is realized by a strong internal coupling in the two-qubit fridge and a vanishing tripartite interaction among the whole system. The coherence of a machine virtual qubit is investigated as quantumness of the fridge. A necessary condition for cooling shows that the quantum coherence is beneficial to the nonequilibrium fridge, while it is detrimental as far as the maximum coefficient of performance (COP) and the COP at maximum power are concerned. Here, the COP is defined only in terms of heat currents caused by the tripartite interaction, with the one maintaining the two-qubit nonequilibrium state being excluded. The later can be considered to have no direct involvement in extracting heat from the target, as it is not affected by the tripartite interaction.

Towards a thermodynamics of active matter.

PubMed

Takatori, S C; Brady, J F

2015-03-01

Self-propulsion allows living systems to display self-organization and unusual phase behavior. Unlike passive systems in thermal equilibrium, active matter systems are not constrained by conventional thermodynamic laws. A question arises, however, as to what extent, if any, can concepts from classical thermodynamics be applied to nonequilibrium systems like active matter. Here we use the new swim pressure perspective to develop a simple theory for predicting phase separation in active matter. Using purely mechanical arguments we generate a phase diagram with a spinodal and critical point, and define a nonequilibrium chemical potential to interpret the "binodal." We provide a generalization of thermodynamic concepts like the free energy and temperature for nonequilibrium active systems. Our theory agrees with existing simulation data both qualitatively and quantitatively and may provide a framework for understanding and predicting the behavior of nonequilibrium active systems.

Nonequilibrium radiative heating prediction method for aeroassist flowfields with coupling to flowfield solvers. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Hartung, Lin C.

1991-01-01

A method for predicting radiation adsorption and emission coefficients in thermochemical nonequilibrium flows is developed. The method is called the Langley optimized radiative nonequilibrium code (LORAN). It applies the smeared band approximation for molecular radiation to produce moderately detailed results and is intended to fill the gap between detailed but costly prediction methods and very fast but highly approximate methods. The optimization of the method to provide efficient solutions allowing coupling to flowfield solvers is discussed. Representative results are obtained and compared to previous nonequilibrium radiation methods, as well as to ground- and flight-measured data. Reasonable agreement is found in all cases. A multidimensional radiative transport method is also developed for axisymmetric flows. Its predictions for wall radiative flux are 20 to 25 percent lower than those of the tangent slab transport method, as expected, though additional investigation of the symmetry and outflow boundary conditions is indicated. The method was applied to the peak heating condition of the aeroassist flight experiment (AFE) trajectory, with results comparable to predictions from other methods. The LORAN method was also applied in conjunction with the computational fluid dynamics (CFD) code LAURA to study the sensitivity of the radiative heating prediction to various models used in nonequilibrium CFD. This study suggests that radiation measurements can provide diagnostic information about the detailed processes occurring in a nonequilibrium flowfield because radiation phenomena are very sensitive to these processes.

Dependence of pesticide degradation on sorption: nonequilibrium model and application to soil reactors

NASA Astrophysics Data System (ADS)

Guo, Lei; Jury, William A.; Wagenet, Robert J.; Flury, Markus

2000-04-01

The effect of sorption on degradation of the pesticide 2,4-dichlorophenoxyacetic acid (2,4-D) was studied in a soil amended with various amounts of activated carbon (AC). The relationship between sorption and decay of 2,4-D was analyzed using analytical solutions for equilibrium sorption and to a two-site nonequilibrium adsorption model coupled with two first-order degradation terms for the dissolved and sorbed pesticide, respectively. The sorption parameters in the latter model were determined based on data obtained from batch sorption experiments, while those for degradation were obtained from incubation experiments. The adsorption coefficients, ranging from 0.811 to >315 ml g -1, increased at higher AC, and were negatively related to degradation as measured by the first-order rate constant, implying that degradation is faster from the liquid phase than from the sorbed phase. A nonlinear fit of the decay curves to the nonequilibrium model revealed that degradation rate constants were 0.157 and 0.00243 day -1 for the liquid and sorbed phases, respectively, differing by a factor of 65. Similar results were also obtained using the equilibrium model. A parameter sensitivity analysis of the nonequilibrium model indicates that nonequilibrium sorption will initially favor degradation; however, over the long term, will decrease degradation when desorption kinetics becomes the limiting factor in the degradation process. In the presence of a lag phase that allows appreciable amounts of chemical to diffuse into kinetic sorption sites, nonequilibrium sorption will only impede degradation.

Thermal Non-Equilibrium Flows in Three Space Dimensions

NASA Astrophysics Data System (ADS)

Zeng, Yanni

2016-01-01

We study the equations describing the motion of a thermal non-equilibrium gas in three space dimensions. It is a hyperbolic system of six equations with a relaxation term. The dissipation mechanism induced by the relaxation is weak in the sense that the Shizuta-Kawashima criterion is violated. This implies that a perturbation of a constant equilibrium state consists of two parts: one decays in time while the other stays. In fact, the entropy wave grows weakly along the particle path as the process is irreversible. We study thermal properties related to the well-posedness of the nonlinear system. We also obtain a detailed pointwise estimate on the Green's function for the Cauchy problem when the system is linearized around an equilibrium constant state. The Green's function provides a complete picture of the wave pattern, with an exact and explicit leading term. Comparing with existing results for one dimensional flows, our results reveal a new feature of three dimensional flows: not only does the entropy wave not decay, but the velocity also contains a non-decaying part, strongly coupled with its decaying one. The new feature is supported by the second order approximation via the Chapman-Enskog expansions, which are the Navier-Stokes equations with vanished shear viscosity and heat conductivity.

Optimization of an oligonucleotide microchip for microbial identification studies: a non-equilibrium dissociation approach

NASA Technical Reports Server (NTRS)

Liu, W. T.; Mirzabekov, A. D.; Stahl, D. A.

2001-01-01

The utility of a high-density oligonucleotide microarray (microchip) for identifying strains of five closely related bacilli (Bacillus anthracis, Bacillus cereus, Bacillus mycoides, Bacillus medusa and Bacillus subtilis) was demonstrated using an approach that compares the non-equilibrium dissociation rates ('melting curves') of all probe-target duplexes simultaneously. For this study, a hierarchical set of 30 oligonucleotide probes targeting the 16S ribosomal RNA of these bacilli at multiple levels of specificity (approximate taxonomic ranks of domain, kingdom, order, genus and species) was designed and immobilized in a high-density matrix of gel pads on a glass slide. Reproducible melting curves for probes with different levels of specificity were obtained using an optimized salt concentration. Clear discrimination between perfect match (PM) and mismatch (MM) duplexes was achieved. By normalizing the signals to an internal standard (a universal probe), a more than twofold discrimination (> 2.4x) was achieved between PM and 1-MM duplexes at the dissociation temperature at which 50% of the probe-target duplexes remained intact. This provided excellent differentiation among representatives of different Bacillus species, both individually and in mixtures of two or three. The overall pattern of hybridization derived from this hierarchical probe set also provided a clear 'chip fingerprint' for each of these closely related Bacillus species.

Traffic experiment reveals the nature of car-following.

PubMed

Jiang, Rui; Hu, Mao-Bin; Zhang, H M; Gao, Zi-You; Jia, Bin; Wu, Qing-Song; Wang, Bing; Yang, Ming

2014-01-01

As a typical self-driven many-particle system far from equilibrium, traffic flow exhibits diverse fascinating non-equilibrium phenomena, most of which are closely related to traffic flow stability and specifically the growth/dissipation pattern of disturbances. However, the traffic theories have been controversial due to a lack of precise traffic data. We have studied traffic flow from a new perspective by carrying out large-scale car-following experiment on an open road section, which overcomes the intrinsic deficiency of empirical observations. The experiment has shown clearly the nature of car-following, which runs against the traditional traffic flow theory. Simulations show that by removing the fundamental notion in the traditional car-following models and allowing the traffic state to span a two-dimensional region in velocity-spacing plane, the growth pattern of disturbances has changed qualitatively and becomes qualitatively or even quantitatively in consistent with that observed in the experiment.

Traffic Experiment Reveals the Nature of Car-Following

PubMed Central

Jiang, Rui; Hu, Mao-Bin; Zhang, H. M.; Gao, Zi-You; Jia, Bin; Wu, Qing-Song; Wang, Bing; Yang, Ming

2014-01-01

As a typical self-driven many-particle system far from equilibrium, traffic flow exhibits diverse fascinating non-equilibrium phenomena, most of which are closely related to traffic flow stability and specifically the growth/dissipation pattern of disturbances. However, the traffic theories have been controversial due to a lack of precise traffic data. We have studied traffic flow from a new perspective by carrying out large-scale car-following experiment on an open road section, which overcomes the intrinsic deficiency of empirical observations. The experiment has shown clearly the nature of car-following, which runs against the traditional traffic flow theory. Simulations show that by removing the fundamental notion in the traditional car-following models and allowing the traffic state to span a two-dimensional region in velocity-spacing plane, the growth pattern of disturbances has changed qualitatively and becomes qualitatively or even quantitatively in consistent with that observed in the experiment. PMID:24740284

Adaptive Chemical Networks under Non-Equilibrium Conditions: The Evaporating Droplet.

PubMed

Armao, Joseph J; Lehn, Jean-Marie

2016-10-17

Non-volatile solutes in an evaporating drop experience an out-of-equilibrium state due to non-linear concentration effects and complex flow patterns. Here, we demonstrate a small molecule chemical reaction network that undergoes a rapid adaptation response to the out-of-equilibrium conditions inside the droplet leading to control over the molecular constitution and spatial arrangement of the deposition pattern. Adaptation results in a pronounced coffee stain effect and coupling to chemical concentration gradients within the drop is demonstrated. Amplification and suppression of network species are readily identifiable with confocal fluorescence microscopy. We anticipate that these observations will contribute to the design and exploration of out-of-equilibrium chemical systems, as well as be useful towards the development of point-of-care medical diagnostics and controlled deposition of small molecules through inkjet printing. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mode-locking via dissipative Faraday instability

PubMed Central

Tarasov, Nikita; Perego, Auro M.; Churkin, Dmitry V.; Staliunas, Kestutis; Turitsyn, Sergei K.

2016-01-01

Emergence of coherent structures and patterns at the nonlinear stage of modulation instability of a uniform state is an inherent feature of many biological, physical and engineering systems. There are several well-studied classical modulation instabilities, such as Benjamin–Feir, Turing and Faraday instability, which play a critical role in the self-organization of energy and matter in non-equilibrium physical, chemical and biological systems. Here we experimentally demonstrate the dissipative Faraday instability induced by spatially periodic zig-zag modulation of a dissipative parameter of the system—spectrally dependent losses—achieving generation of temporal patterns and high-harmonic mode-locking in a fibre laser. We demonstrate features of this instability that distinguish it from both the Benjamin–Feir and the purely dispersive Faraday instability. Our results open the possibilities for new designs of mode-locked lasers and can be extended to other fields of physics and engineering. PMID:27503708

Mode-locking via dissipative Faraday instability.

PubMed

Tarasov, Nikita; Perego, Auro M; Churkin, Dmitry V; Staliunas, Kestutis; Turitsyn, Sergei K

2016-08-09

Emergence of coherent structures and patterns at the nonlinear stage of modulation instability of a uniform state is an inherent feature of many biological, physical and engineering systems. There are several well-studied classical modulation instabilities, such as Benjamin-Feir, Turing and Faraday instability, which play a critical role in the self-organization of energy and matter in non-equilibrium physical, chemical and biological systems. Here we experimentally demonstrate the dissipative Faraday instability induced by spatially periodic zig-zag modulation of a dissipative parameter of the system-spectrally dependent losses-achieving generation of temporal patterns and high-harmonic mode-locking in a fibre laser. We demonstrate features of this instability that distinguish it from both the Benjamin-Feir and the purely dispersive Faraday instability. Our results open the possibilities for new designs of mode-locked lasers and can be extended to other fields of physics and engineering.

The Dynamics of Visual Experience, an EEG Study of Subjective Pattern Formation

PubMed Central

Elliott, Mark A.; Twomey, Deirdre; Glennon, Mark

2012-01-01

Background Since the origin of psychological science a number of studies have reported visual pattern formation in the absence of either physiological stimulation or direct visual-spatial references. Subjective patterns range from simple phosphenes to complex patterns but are highly specific and reported reliably across studies. Methodology/Principal Findings Using independent-component analysis (ICA) we report a reduction in amplitude variance consistent with subjective-pattern formation in ventral posterior areas of the electroencephalogram (EEG). The EEG exhibits significantly increased power at delta/theta and gamma-frequencies (point and circle patterns) or a series of high-frequency harmonics of a delta oscillation (spiral patterns). Conclusions/Significance Subjective-pattern formation may be described in a way entirely consistent with identical pattern formation in fluids or granular flows. In this manner, we propose subjective-pattern structure to be represented within a spatio-temporal lattice of harmonic oscillations which bind topographically organized visual-neuronal assemblies by virtue of low frequency modulation. PMID:22292053

Nonequilibrium scheme for computing the flux of the convection-diffusion equation in the framework of the lattice Boltzmann method.

PubMed

Chai, Zhenhua; Zhao, T S

2014-07-01

In this paper, we propose a local nonequilibrium scheme for computing the flux of the convection-diffusion equation with a source term in the framework of the multiple-relaxation-time (MRT) lattice Boltzmann method (LBM). Both the Chapman-Enskog analysis and the numerical results show that, at the diffusive scaling, the present nonequilibrium scheme has a second-order convergence rate in space. A comparison between the nonequilibrium scheme and the conventional second-order central-difference scheme indicates that, although both schemes have a second-order convergence rate in space, the present nonequilibrium scheme is more accurate than the central-difference scheme. In addition, the flux computation rendered by the present scheme also preserves the parallel computation feature of the LBM, making the scheme more efficient than conventional finite-difference schemes in the study of large-scale problems. Finally, a comparison between the single-relaxation-time model and the MRT model is also conducted, and the results show that the MRT model is more accurate than the single-relaxation-time model, both in solving the convection-diffusion equation and in computing the flux.

Modelling non-equilibrium thermodynamic systems from the speed-gradient principle.

PubMed

Khantuleva, Tatiana A; Shalymov, Dmitry S

2017-03-06

The application of the speed-gradient (SG) principle to the non-equilibrium distribution systems far away from thermodynamic equilibrium is investigated. The options for applying the SG principle to describe the non-equilibrium transport processes in real-world environments are discussed. Investigation of a non-equilibrium system's evolution at different scale levels via the SG principle allows for a fresh look at the thermodynamics problems associated with the behaviour of the system entropy. Generalized dynamic equations for finite and infinite number of constraints are proposed. It is shown that the stationary solution to the equations, resulting from the SG principle, entirely coincides with the locally equilibrium distribution function obtained by Zubarev. A new approach to describe time evolution of systems far from equilibrium is proposed based on application of the SG principle at the intermediate scale level of the system's internal structure. The problem of the high-rate shear flow of viscous fluid near the rigid plane plate is discussed. It is shown that the SG principle allows closed mathematical models of non-equilibrium processes to be constructed.This article is part of the themed issue 'Horizons of cybernetical physics'. © 2017 The Author(s).

Modelling non-equilibrium thermodynamic systems from the speed-gradient principle

NASA Astrophysics Data System (ADS)

Khantuleva, Tatiana A.; Shalymov, Dmitry S.

2017-03-01

The application of the speed-gradient (SG) principle to the non-equilibrium distribution systems far away from thermodynamic equilibrium is investigated. The options for applying the SG principle to describe the non-equilibrium transport processes in real-world environments are discussed. Investigation of a non-equilibrium system's evolution at different scale levels via the SG principle allows for a fresh look at the thermodynamics problems associated with the behaviour of the system entropy. Generalized dynamic equations for finite and infinite number of constraints are proposed. It is shown that the stationary solution to the equations, resulting from the SG principle, entirely coincides with the locally equilibrium distribution function obtained by Zubarev. A new approach to describe time evolution of systems far from equilibrium is proposed based on application of the SG principle at the intermediate scale level of the system's internal structure. The problem of the high-rate shear flow of viscous fluid near the rigid plane plate is discussed. It is shown that the SG principle allows closed mathematical models of non-equilibrium processes to be constructed. This article is part of the themed issue 'Horizons of cybernetical physics'.

Modelling non-equilibrium thermodynamic systems from the speed-gradient principle

PubMed Central

Khantuleva, Tatiana A.

2017-01-01

The application of the speed-gradient (SG) principle to the non-equilibrium distribution systems far away from thermodynamic equilibrium is investigated. The options for applying the SG principle to describe the non-equilibrium transport processes in real-world environments are discussed. Investigation of a non-equilibrium system's evolution at different scale levels via the SG principle allows for a fresh look at the thermodynamics problems associated with the behaviour of the system entropy. Generalized dynamic equations for finite and infinite number of constraints are proposed. It is shown that the stationary solution to the equations, resulting from the SG principle, entirely coincides with the locally equilibrium distribution function obtained by Zubarev. A new approach to describe time evolution of systems far from equilibrium is proposed based on application of the SG principle at the intermediate scale level of the system's internal structure. The problem of the high-rate shear flow of viscous fluid near the rigid plane plate is discussed. It is shown that the SG principle allows closed mathematical models of non-equilibrium processes to be constructed. This article is part of the themed issue ‘Horizons of cybernetical physics’. PMID:28115617

Phase transformations in Ln2O3 materials irradiated with swift heavy ions

NASA Astrophysics Data System (ADS)

Tracy, Cameron L.; Lang, Maik; Zhang, Fuxiang; Trautmann, Christina; Ewing, Rodney C.

2015-11-01

Phase transformations induced in the cubic C-type lanthanide sesquioxides, Ln2O3 (Ln = Sm, Gd, Ho, Tm, and Lu), by dense electronic excitation are investigated. The structural modifications resulting from exposure to beams of 185 MeV Xe and 2246 MeV Au ions are characterized using synchrotron x-ray diffraction and Raman spectroscopy. The formation of a B-type polymorph, an X-type nonequilibrium phase, and an amorphous phase are observed. The specific phase formed and the transformation rate show dependence on the material composition, as well as the ion beam mass and energy. Atomistic mechanisms for these transformations are determined, indicating that formation of the B-type phase results from the production of anti-Frenkel defects and the aggregation of anion vacancies into planar clusters, whereas formation of the X-type and amorphous phases requires extensive displacement of both anions and cations. The observed variations in phase behavior with changing lanthanide ionic radius and deposited electronic energy density are related to the energetics of these transformation mechanisms.

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

DOE PAGES

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

2018-02-09

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

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

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

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

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

Radiative feedback and cosmic molecular gas: the role of different radiative sources

NASA Astrophysics Data System (ADS)

Maio, Umberto; Petkova, Margarita; De Lucia, Gabriella; Borgani, Stefano

2016-08-01

We present results from multifrequency radiative hydrodynamical chemistry simulations addressing primordial star formation and related stellar feedback from various populations of stars, stellar spectral energy distributions (SEDs) and initial mass functions. Spectra for massive stars, intermediate-mass stars and regular solar-like stars are adopted over a grid of 150 frequency bins and consistently coupled with hydrodynamics, heavy-element pollution and non-equilibrium species calculations. Powerful massive Population III stars are found to be able to largely ionize H and, subsequently, He and He+, causing an inversion of the equation of state and a boost of the Jeans masses in the early intergalactic medium. Radiative effects on star formation rates are between a factor of a few and 1 dex, depending on the SED. Radiative processes are responsible for gas heating and photoevaporation, although emission from soft SEDs has minor impacts. These findings have implications for cosmic gas preheating, primordial direct-collapse black holes, the build-up of `cosmic fossils' such as low-mass dwarf galaxies, the role of active galactic nuclei during reionization, the early formation of extended discs and angular-momentum catastrophe.

Ultrashort laser-matter interaction at moderate intensities: two-temperature relaxation, foaming of stretched melt, and freezing of evolving nanostructures

NASA Astrophysics Data System (ADS)

Inogamov, Nail A.; Zhakhovsky, Vasily V.; Petrov, Yurii V.; Khokhlov, Viktor A.; Ashitkov, Sergey I.; Migdal, Kirill P.; Ilnitsky, Denis K.; Emirov, Yusuf N.; Khishchenko, Konstantin V.; Komarov, Pavel S.; Shepelev, Vadim V.; Agranat, Mikhail B.; Anisimov, Sergey I.; Oleynik, Ivan I.; Fortov, Vladimir E.

2013-11-01

Interaction of ultrashort laser pulse with metals is considered. Ultrafast heating in our range of absorbed fluences Fabs > 10 mJjcm2 transfers matter into two-temperature (2T) state and induces expressed thermomechani­ cal response. To analyze our case, where 2T, thermomechanical, and multidimensional (formation of surface structures) effects are significant, we use density functional theory (DFT), solutions of kinetic equations in τ- approximation, 2T-hydrodynamics, and molecular dynamics simulations. We have studied transition from light absorption in a skin layer to 2T state, and from 2T stage to hydrodynamical motions. We describe (i) formation of very peculiar (superelasticity) acoustic wave irradiated from the laser heated surface layer and (ii) rich com­ plex of surface phenomena including fast melting, nucleation of seed bubbles in hydrodynamically stretched fluid, evolution of vapor-liquid mixture into very spatially extended foam, mechanical breaking of liquid membranes in foam (foam disintegration), strong surface tension oscillations driven by breaking of membranes, non-equilibrium freezing of overcooled molten metals, transition to nano-domain solid, and formation of surface nanostructures.

Thermal luminescence spectroscopy chemical imaging sensor.

PubMed

Carrieri, Arthur H; Buican, Tudor N; Roese, Erik S; Sutter, James; Samuels, Alan C

2012-10-01

The authors present a pseudo-active chemical imaging sensor model embodying irradiative transient heating, temperature nonequilibrium thermal luminescence spectroscopy, differential hyperspectral imaging, and artificial neural network technologies integrated together. We elaborate on various optimizations, simulations, and animations of the integrated sensor design and apply it to the terrestrial chemical contamination problem, where the interstitial contaminant compounds of detection interest (analytes) comprise liquid chemical warfare agents, their various derivative condensed phase compounds, and other material of a life-threatening nature. The sensor must measure and process a dynamic pattern of absorptive-emissive middle infrared molecular signature spectra of subject analytes to perform its chemical imaging and standoff detection functions successfully.

The rock-paper-scissors game

NASA Astrophysics Data System (ADS)

Zhou, Hai-Jun

2016-04-01

Rock-Paper-Scissors (RPS), a game of cyclic dominance, is not merely a popular children's game but also a basic model system for studying decision-making in non-cooperative strategic interactions. Aimed at students of physics with no background in game theory, this paper introduces the concepts of Nash equilibrium and evolutionarily stable strategy, and reviews some recent theoretical and empirical efforts on the non-equilibrium properties of the iterated RPS, including collective cycling, conditional response patterns and microscopic mechanisms that facilitate cooperation. We also introduce several dynamical processes to illustrate the applications of RPS as a simplified model of species competition in ecological systems and price cycling in economic markets.

Self-organization principles of intracellular pattern formation.

PubMed

Halatek, J; Brauns, F; Frey, E

2018-05-26

Dynamic patterning of specific proteins is essential for the spatio-temporal regulation of many important intracellular processes in prokaryotes, eukaryotes and multicellular organisms. The emergence of patterns generated by interactions of diffusing proteins is a paradigmatic example for self-organization. In this article, we review quantitative models for intracellular Min protein patterns in Escherichia coli , Cdc42 polarization in Saccharomyces cerevisiae and the bipolar PAR protein patterns found in Caenorhabditis elegans By analysing the molecular processes driving these systems we derive a theoretical perspective on general principles underlying self-organized pattern formation. We argue that intracellular pattern formation is not captured by concepts such as 'activators', 'inhibitors' or 'substrate depletion'. Instead, intracellular pattern formation is based on the redistribution of proteins by cytosolic diffusion, and the cycling of proteins between distinct conformational states. Therefore, mass-conserving reaction-diffusion equations provide the most appropriate framework to study intracellular pattern formation. We conclude that directed transport, e.g. cytosolic diffusion along an actively maintained cytosolic gradient, is the key process underlying pattern formation. Thus the basic principle of self-organization is the establishment and maintenance of directed transport by intracellular protein dynamics.This article is part of the theme issue 'Self-organization in cell biology'. © 2018 The Authors.

Nonlinear Force on an Unpolarized Relativistic Test Particle to Second Order in the Total Field in a Nonequilibrium Beam-Plasma System.

DTIC Science & Technology

1983-08-01

631Al b NONLINEAR FORCE ON AN UNP LARI ED RELATIVISTIC TEST / i , L11 -1 PARTICLE TO SECOND OR..Ii HARR DIAMOND LABS AIDELPHI I MD H E BRANDT AUG 83...Cmthanm erverse ai I n eeawand Ideanll by block number) For a nonequilibrium relativistic beam-plasma system, an expression is obtained for the time...Nonequilibrium Beam-Plasma System, Harry Diamond Laboratories, HDL-PRL-82-6 (May 1982) to be published as HDL-TR-1994. 5 ’ ’ I

Studying non-equilibrium many-body dynamics using one-dimensional Bose gases

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

Langen, Tim; Gring, Michael; Kuhnert, Maximilian

2014-12-04

Non-equilibrium dynamics of isolated quantum many-body systems play an important role in many areas of physics. However, a general answer to the question of how these systems relax is still lacking. We experimentally study the dynamics of ultracold one-dimensional (1D) Bose gases. This reveals the existence of a quasi-steady prethermalized state which differs significantly from the thermal equilibrium of the system. Our results demonstrate that the dynamics of non-equilibrium quantum many-body systems is a far richer process than has been assumed in the past.

Hypersonic Viscous Shock Layer of Nonequilibrium Dissociating Gas

NASA Technical Reports Server (NTRS)

Chung, Paul M.

1961-01-01

The nonequilibrium chemical reaction of dissociation and recombination is studied theoretically for air in the viscous shock layer at the stagnation region af axisymmetric bodies. The flight regime considered is for speeds near satellite speed and for altitudes between 200,000 and 300,000 feet. The convective heat transfer to noncatalytic walls is obtained. The effects of nose radius, wall temperature, and flight altitude on the chemical state of the shock layer are studied. An analysis is also made on the simultaneous effect of nonequilibrium chemical reaction and air rarefaction on the shock layer thickness.

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1990-01-01

The primary tasks during January 1990 to June 1990 have been the development and evaluation of various electron and electron-electronic energy equation models, the continued development of improved nonequilibrium radiation models for molecules and atoms, and the continued development and investigation of precursor models and their effects. In addition, work was initiated to develop a vibrational model for the viscous shock layer (VSL) nonequilibrium chemistry blunt body engineering code. Also, an effort was started associated with the effects of including carbon species, say from an ablator, in the flowfield.

Development and testing of a numerical simulation method for thermally nonequilibrium dissociating flows in ANSYS Fluent

NASA Astrophysics Data System (ADS)

Shoev, G. V.; Bondar, Ye. A.; Oblapenko, G. P.; Kustova, E. V.

2016-03-01

Various issues of numerical simulation of supersonic gas flows with allowance for thermochemical nonequilibrium on the basis of fluid dynamic equations in the two-temperature approximation are discussed. The computational tool for modeling flows with thermochemical nonequilibrium is the commercial software package ANSYS Fluent with an additional userdefined open-code module. A comparative analysis of results obtained by various models of vibration-dissociation coupling in binary gas mixtures of nitrogen and oxygen is performed. Results of numerical simulations are compared with available experimental data.

Non-equilibrium quantum phase transition via entanglement decoherence dynamics.

PubMed

Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

2016-10-07

We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained.

Third law of thermodynamics in the presence of a heat flux

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

Camacho, J.

1995-01-01

Following a maximum entropy formalism, we study a one-dimensional crystal under a heat flux. We obtain the phonon distribution function and evaluate the nonequilibrium temperature, the specific heat, and the entropy as functions of the internal energy and the heat flux, in both the quantum and the classical limits. Some analogies between the behavior of equilibrium systems at low absolute temperature and nonequilibrium steady states under high values of the heat flux are shown, which point to a possible generalization of the third law in nonequilibrium situations.

Non-linear quantum-classical scheme to simulate non-equilibrium strongly correlated fermionic many-body dynamics

PubMed Central

Kreula, J. M.; Clark, S. R.; Jaksch, D.

2016-01-01

We propose a non-linear, hybrid quantum-classical scheme for simulating non-equilibrium dynamics of strongly correlated fermions described by the Hubbard model in a Bethe lattice in the thermodynamic limit. Our scheme implements non-equilibrium dynamical mean field theory (DMFT) and uses a digital quantum simulator to solve a quantum impurity problem whose parameters are iterated to self-consistency via a classically computed feedback loop where quantum gate errors can be partly accounted for. We analyse the performance of the scheme in an example case. PMID:27609673

Energy repartition in the nonequilibrium steady state

NASA Astrophysics Data System (ADS)

Yan, Peng; Bauer, Gerrit E. W.; Zhang, Huaiwu

2017-01-01

The concept of temperature in nonequilibrium thermodynamics is an outstanding theoretical issue. We propose an energy repartition principle that leads to a spectral (mode-dependent) temperature in steady-state nonequilibrium systems. The general concepts are illustrated by analytic solutions of the classical Heisenberg spin chain connected to Langevin heat reservoirs with arbitrary temperature profiles. Gradients of external magnetic fields are shown to localize spin waves in a Wannier-Zeemann fashion, while magnon interactions renormalize the spectral temperature. Our generic results are applicable to other thermodynamic systems such as Newtonian liquids, elastic solids, and Josephson junctions.

Nanoscale hotspots due to nonequilibrium thermal transport.

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

Sinha, Sanjiv; Goodson, Kenneth E.

2004-01-01

Recent experimental and modeling efforts have been directed towards the issue of temperature localization and hotspot formation in the vicinity of nanoscale heat generating devices. The nonequilibrium transport conditions which develop around these nanoscale devices results in elevated temperatures near the heat source which can not be predicted by continuum diffusion theory. Efforts to determine the severity of this temperature localization phenomena in silicon devices near and above room temperature are of technological importance to the development of microelectronics and other nanotechnologies. In this work, we have developed a new modeling tool in order to explore the magnitude of themore » additional thermal resistance which forms around nanoscale hotspots from temperatures of 100-1000K. The models are based on a two fluid approximation in which thermal energy is transferred between ''stationary'' optical phonons and fast propagating acoustic phonon modes. The results of the model have shown excellent agreement with experimental results of localized hotspots in silicon at lower temperatures. The model predicts that the effect of added thermal resistance due to the nonequilibrium phonon distribution is greatest at lower temperatures, but is maintained out to temperatures of 1000K. The resistance predicted by the numerical code can be easily integrated with continuum models in order to predict the temperature distribution around nanoscale heat sources with improved accuracy. Additional research efforts also focused on the measurements of the thermal resistance of silicon thin films at higher temperatures, with a focus on polycrystalline silicon. This work was intended to provide much needed experimental data on the thermal transport properties for micro and nanoscale devices built with this material. Initial experiments have shown that the exposure of polycrystalline silicon to high temperatures may induce recrystallization and radically increase the thermal transport properties at room temperature. In addition, the defect density was observed to play a major role in the rate of change in thermal resistivity as a function of temperature.« less

An Exploration of the Phases and Structure Formation in Active Nematic Materials Using an Overdamped Continuum Theory

NASA Astrophysics Data System (ADS)

Putzig, Elias

Active nematics are a class of nonequilibrium systems which have received much attention in the form of continuum models in recent years. For the dense, highly ordered case which is of particular interest, these models focus almost exclusively on suspensions of active particles in which the flow of the medium plays a key role in the dynamical equations. Many active nematics, however, reside at an interface or on a surface where friction excludes the effects of long-range flow. In the following pages we shall construct a general model which describes these systems with overdamped dynamical equations. Through numerical and analytical investigation we detail how many of the striking nonequilibrium behaviors of active nematics arise in such systems. We shall first discuss how the activity in these systems gives rise to an instability in the nematic ordered state. This instability leads to phase-separation in which bands of ordered active nematic are interspersed with bands of the disordered phase. We expose the factors which control the density contrast and the stability of these bands through numerical investigation. We then turn to the highly ordered phase of active nematic materials, in which striking nonequilibrium behaviors such as the spontaneous formation, self-propulsion, and ordering of charge-half defects occurs. We extend the overdamped model of an active nematic to describe these behaviors by including the advection of the director by the active forces in the dynamical equations. We find a new instability in the ordered state which gives rise to defect formation, as well as an analog of the instability which is seen in models of active nematic suspensions. Through numerical investigations we expose a rich phenomenology in the neighborhood of this new instability. The phenomenology includes a state in which the orientations of motile, transient defects form long-range order. This is the first continuum model to contain such a state, and we compare the behavior seen here with similar states seen in the experiments and simulations of Stephen DeCamp and Gabriel Redner et. al. [1]. Finally, we propose the measurement of defect shape as a mechanism for the comparison between continuum theories of active nematics and the experimental and simulated realiza- tions of these systems. We present a method for making these measurements which allows for averaging and statistical analysis, and use this method to determine how the shapes of defects depend on the parameters of our continuum theory. We then compare these with the shapes of defects which we measure in the experiments and simulations mentioned above in order to place these systems in the parameter space of our model. It is our hope that this mechanism for comparison between models and realizations of active nematics will provide a key to pairing the two more closely.

Revealing patterns of cultural transmission from frequency data: equilibrium and non-equilibrium assumptions

PubMed Central

Crema, Enrico R.; Kandler, Anne; Shennan, Stephen

2016-01-01

A long tradition of cultural evolutionary studies has developed a rich repertoire of mathematical models of social learning. Early studies have laid the foundation of more recent endeavours to infer patterns of cultural transmission from observed frequencies of a variety of cultural data, from decorative motifs on potsherds to baby names and musical preferences. While this wide range of applications provides an opportunity for the development of generalisable analytical workflows, archaeological data present new questions and challenges that require further methodological and theoretical discussion. Here we examine the decorative motifs of Neolithic pottery from an archaeological assemblage in Western Germany, and argue that the widely used (and relatively undiscussed) assumption that observed frequencies are the result of a system in equilibrium conditions is unwarranted, and can lead to incorrect conclusions. We analyse our data with a simulation-based inferential framework that can overcome some of the intrinsic limitations in archaeological data, as well as handle both equilibrium conditions and instances where the mode of cultural transmission is time-variant. Results suggest that none of the models examined can produce the observed pattern under equilibrium conditions, and suggest. instead temporal shifts in the patterns of cultural transmission. PMID:27974814

Revealing patterns of cultural transmission from frequency data: equilibrium and non-equilibrium assumptions

NASA Astrophysics Data System (ADS)

Crema, Enrico R.; Kandler, Anne; Shennan, Stephen

2016-12-01

A long tradition of cultural evolutionary studies has developed a rich repertoire of mathematical models of social learning. Early studies have laid the foundation of more recent endeavours to infer patterns of cultural transmission from observed frequencies of a variety of cultural data, from decorative motifs on potsherds to baby names and musical preferences. While this wide range of applications provides an opportunity for the development of generalisable analytical workflows, archaeological data present new questions and challenges that require further methodological and theoretical discussion. Here we examine the decorative motifs of Neolithic pottery from an archaeological assemblage in Western Germany, and argue that the widely used (and relatively undiscussed) assumption that observed frequencies are the result of a system in equilibrium conditions is unwarranted, and can lead to incorrect conclusions. We analyse our data with a simulation-based inferential framework that can overcome some of the intrinsic limitations in archaeological data, as well as handle both equilibrium conditions and instances where the mode of cultural transmission is time-variant. Results suggest that none of the models examined can produce the observed pattern under equilibrium conditions, and suggest. instead temporal shifts in the patterns of cultural transmission.

Master curves and radial distribution functions for shear dilatancy of liquid n-hexadecane via nonequilibrium molecular dynamics simulations.

PubMed

Tseng, Huan-Chang; Wu, Jiann-Shing; Chang, Rong-Yeu

2009-04-28

Shear dilatancy, a significant nonlinear behavior of nonequilibrium thermodynamics states, has been observed in nonequilibrium molecular dynamics (NEMD) simulations for liquid n-hexadecane fluid under extreme shear conditions. The existence of shear dilatancy is relevant to the relationship between the imposed shear rate gamma and the critical shear rate gamma(c). Consequently, as gammagamma(c), the intermolecular distance is lengthened substantially by strong shear deformation breaking the equilibrium thermodynamic state so that shear dilatancy takes place. Notably, a characteristic shear rate gamma(m), which depends on the root mean square molecular velocity and the average free molecular distance, is found in nonequilibrium thermodynamics state curves. Studies of the variations in the intermolecular radial distribution function (RDF) with respect to the shear rate provide a direct measure of the variation in the degree of intermolecular separation. Additionally, the variations of the RDF curve in the microscopic regime are consistent with those of the nonequilibrium thermodynamic state in the macroscopic world. By inspecting the overall shape of the RDF curve, it can be readily corroborated that the fluid of interest exists in the liquid state. More importantly, both primary characteristic values, the equilibrium thermodynamic state variable and a particular shear rate of gamma(p), are determined cautiously, with gamma(p) depending on the gamma(m) value and the square root of pressure. Thereby, the nonequilibrium thermodynamic state curves can be normalized as temperature-, pressure-, and density-invariant master curves, formulated by applying the Cross constitutive equation. Clearly, gamma(c) occurs at which a reduced shear rate gamma/gamma(p) approaches 0.1. Furthermore, the trends in the rates of shear dilatancy in both the constant-pressure and constant-volume NEMD systems under isothermal conditions conform to the cyclic rule of pressure, as a function of density and shear rate.

A Comparison of EAST Shock-Tube Radiation Measurements with a New Air Radiation Model

NASA Technical Reports Server (NTRS)

Johnston, Christopher O.

2008-01-01

This paper presents a comparison between the recent EAST shock tube radiation measurements (Grinstead et al., AIAA 2008-1244) and the HARA radiation model. The equilibrium and nonequilibrium radiation measurements are studied for conditions relevant to lunar-return shock-layers; specifically shock velocities ranging from 9 to 11 kilometers per second at initial pressures of 0.1 and 0.3 Torr. The simulated shock-tube flow is assumed one-dimensional and is calculated using the LAURA code, while a detailed nonequilibrium radiation prediction is obtained in an uncoupled manner from the HARA code. The measured and predicted intensities are separated into several spectral ranges to isolate significant spectral features, mainly strong atomic line multiplets. The equations and physical data required for the prediction of these strong atomic lines are reviewed and their uncertainties identified. The 700-1020 nm wavelength range, which accounts for roughly 30% of the radiative flux to a peak-heating lunar return shock-layer, is studied in detail and the measurements and predictions are shown to agree within 15% in equilibrium. The plus or minus 1.5% uncertainty on the measured shock velocity is shown to cause up to a plus or minus 30% difference in the predicted radiation. This band of predictions contains the measured values in almost all cases. For the highly nonequilibrium 0.1 Torr cases, the nonequilibrium radiation peaks are under-predicted by about half. This under-prediction is considered acceptable when compared to the order-of-magnitude over-prediction obtained using a Boltzmann population of electronic states. The reasonable comparison in the nonequilibrium regions provides validation for both the non-Boltzmann modeling in HARA and the thermochemical nonequilibrium modeling in LAURA. The N2 (+)(1-) and N2(2+) molecular band systems are studied in the 290 480 nm wavelength range for both equilibrium and nonequilibrium regimes. The non-Boltzmann rate models for these systems, which have significant uncertainties, are tuned to improve the comparison with measurements.

"Non-equilibrium" block copolymer micelles with glassy cores: a predictive approach based on theory of equilibrium micelles.

PubMed

Nagarajan, Ramanathan

2015-07-01

Micelles generated in water from most amphiphilic block copolymers are widely recognized to be non-equilibrium structures. Typically, the micelles are prepared by a kinetic process, first allowing molecular scale dissolution of the block copolymer in a common solvent that likes both the blocks and then gradually replacing the common solvent by water to promote the hydrophobic blocks to aggregate and create the micelles. The non-equilibrium nature of the micelle originates from the fact that dynamic exchange between the block copolymer molecules in the micelle and the singly dispersed block copolymer molecules in water is suppressed, because of the glassy nature of the core forming polymer block and/or its very large hydrophobicity. Although most amphiphilic block copolymers generate such non-equilibrium micelles, no theoretical approach to a priori predict the micelle characteristics currently exists. In this work, we propose a predictive approach for non-equilibrium micelles with glassy cores by applying the equilibrium theory of micelles in two steps. In the first, we calculate the properties of micelles formed in the mixed solvent while true equilibrium prevails, until the micelle core becomes glassy. In the second step, we freeze the micelle aggregation number at this glassy state and calculate the corona dimension from the equilibrium theory of micelles. The condition when the micelle core becomes glassy is independently determined from a statistical thermodynamic treatment of diluent effect on polymer glass transition temperature. The predictions based on this "non-equilibrium" model compare reasonably well with experimental data for polystyrene-polyethylene oxide diblock copolymer, which is the most extensively studied system in the literature. In contrast, the application of the equilibrium model to describe such a system significantly overpredicts the micelle core and corona dimensions and the aggregation number. The non-equilibrium model suggests ways to obtain different micelle sizes for the same block copolymer, by the choices we can make of the common solvent and the mode of solvent substitution. Published by Elsevier Inc.

Thermodynamics of stoichiometric biochemical networks in living systems far from equilibrium.

PubMed

Qian, Hong; Beard, Daniel A

2005-04-22

The principles of thermodynamics apply to both equilibrium and nonequilibrium biochemical systems. The mathematical machinery of the classic thermodynamics, however, mainly applies to systems in equilibrium. We introduce a thermodynamic formalism for the study of metabolic biochemical reaction (open, nonlinear) networks in both time-dependent and time-independent nonequilibrium states. Classical concepts in equilibrium thermodynamics-enthalpy, entropy, and Gibbs free energy of biochemical reaction systems-are generalized to nonequilibrium settings. Chemical motive force, heat dissipation rate, and entropy production (creation) rate, key concepts in nonequilibrium systems, are introduced. Dynamic equations for the thermodynamic quantities are presented in terms of the key observables of a biochemical network: stoichiometric matrix Q, reaction fluxes J, and chemical potentials of species mu without evoking empirical rate laws. Energy conservation and the Second Law are established for steady-state and dynamic biochemical networks. The theory provides the physiochemical basis for analyzing large-scale metabolic networks in living organisms.

Nonequilibrium thermodynamics of restricted Boltzmann machines.

PubMed

Salazar, Domingos S P

2017-08-01

In this work, we analyze the nonequilibrium thermodynamics of a class of neural networks known as restricted Boltzmann machines (RBMs) in the context of unsupervised learning. We show how the network is described as a discrete Markov process and how the detailed balance condition and the Maxwell-Boltzmann equilibrium distribution are sufficient conditions for a complete thermodynamics description, including nonequilibrium fluctuation theorems. Numerical simulations in a fully trained RBM are performed and the heat exchange fluctuation theorem is verified with excellent agreement to the theory. We observe how the contrastive divergence functional, mostly used in unsupervised learning of RBMs, is closely related to nonequilibrium thermodynamic quantities. We also use the framework to interpret the estimation of the partition function of RBMs with the annealed importance sampling method from a thermodynamics standpoint. Finally, we argue that unsupervised learning of RBMs is equivalent to a work protocol in a system driven by the laws of thermodynamics in the absence of labeled data.

Generalized second-order slip boundary condition for nonequilibrium gas flows

NASA Astrophysics Data System (ADS)

Guo, Zhaoli; Qin, Jishun; Zheng, Chuguang

2014-01-01

It is a challenging task to model nonequilibrium gas flows within a continuum-fluid framework. Recently some extended hydrodynamic models in the Navier-Stokes formulation have been developed for such flows. A key problem in the application of such models is that suitable boundary conditions must be specified. In the present work, a generalized second-order slip boundary condition is developed in which an effective mean-free path considering the wall effect is used. By combining this slip scheme with certain extended Navier-Stokes constitutive relation models, we obtained a method for nonequilibrium gas flows with solid boundaries. The method is applied to several rarefied gas flows involving planar or curved walls, including the Kramers' problem, the planar Poiseuille flow, the cylindrical Couette flow, and the low speed flow over a sphere. The results show that the proposed method is able to give satisfied predictions, indicating the good potential of the method for nonequilibrium flows.

A comparative study of different methods for calculating electronic transition rates

NASA Astrophysics Data System (ADS)

Kananenka, Alexei A.; Sun, Xiang; Schubert, Alexander; Dunietz, Barry D.; Geva, Eitan

2018-03-01

We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi's golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi's golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Our results suggest that the nonequilibrium Fermi's golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

Emergence of a fluctuation relation for heat in nonequilibrium Landauer processes

NASA Astrophysics Data System (ADS)

Taranto, Philip; Modi, Kavan; Pollock, Felix A.

2018-05-01

In a generalized framework for the Landauer erasure protocol, we study bounds on the heat dissipated in typical nonequilibrium quantum processes. In contrast to thermodynamic processes, quantum fluctuations are not suppressed in the nonequilibrium regime and cannot be ignored, making such processes difficult to understand and treat. Here we derive an emergent fluctuation relation that virtually guarantees the average heat produced to be dissipated into the reservoir either when the system or reservoir is large (or both) or when the temperature is high. The implication of our result is that for nonequilibrium processes, heat fluctuations away from its average value are suppressed independently of the underlying dynamics exponentially quickly in the dimension of the larger subsystem and linearly in the inverse temperature. We achieve these results by generalizing a concentration of measure relation for subsystem states to the case where the global state is mixed.

Dirac structures in nonequilibrium thermodynamics

NASA Astrophysics Data System (ADS)

Gay-Balmaz, François; Yoshimura, Hiroaki

2018-01-01

Dirac structures are geometric objects that generalize both Poisson structures and presymplectic structures on manifolds. They naturally appear in the formulation of constrained mechanical systems. In this paper, we show that the evolution equations for nonequilibrium thermodynamics admit an intrinsic formulation in terms of Dirac structures, both on the Lagrangian and the Hamiltonian settings. In the absence of irreversible processes, these Dirac structures reduce to canonical Dirac structures associated with canonical symplectic forms on phase spaces. Our geometric formulation of nonequilibrium thermodynamic thus consistently extends the geometric formulation of mechanics, to which it reduces in the absence of irreversible processes. The Dirac structures are associated with the variational formulation of nonequilibrium thermodynamics developed in the work of Gay-Balmaz and Yoshimura, J. Geom. Phys. 111, 169-193 (2017a) and are induced from a nonlinear nonholonomic constraint given by the expression of the entropy production of the system.

Nonequilibrium Entropy in a Shock

DOE PAGES

Margolin, Len G.

2017-07-19

In a classic paper, Morduchow and Libby use an analytic solution for the profile of a Navier–Stokes shock to show that the equilibrium thermodynamic entropy has a maximum inside the shock. There is no general nonequilibrium thermodynamic formulation of entropy; the extension of equilibrium theory to nonequililbrium processes is usually made through the assumption of local thermodynamic equilibrium (LTE). However, gas kinetic theory provides a perfectly general formulation of a nonequilibrium entropy in terms of the probability distribution function (PDF) solutions of the Boltzmann equation. In this paper I will evaluate the Boltzmann entropy for the PDF that underlies themore » Navier–Stokes equations and also for the PDF of the Mott–Smith shock solution. I will show that both monotonically increase in the shock. As a result, I will propose a new nonequilibrium thermodynamic entropy and show that it is also monotone and closely approximates the Boltzmann entropy.« less

Modeling, Measurements, and Fundamental Database Development for Nonequilibrium Hypersonic Aerothermodynamics

NASA Technical Reports Server (NTRS)

Bose, Deepak

2012-01-01

The design of entry vehicles requires predictions of aerothermal environment during the hypersonic phase of their flight trajectories. These predictions are made using computational fluid dynamics (CFD) codes that often rely on physics and chemistry models of nonequilibrium processes. The primary processes of interest are gas phase chemistry, internal energy relaxation, electronic excitation, nonequilibrium emission and absorption of radiation, and gas-surface interaction leading to surface recession and catalytic recombination. NASAs Hypersonics Project is advancing the state-of-the-art in modeling of nonequilibrium phenomena by making detailed spectroscopic measurements in shock tube and arcjets, using ab-initio quantum mechanical techniques develop fundamental chemistry and spectroscopic databases, making fundamental measurements of finite-rate gas surface interactions, implementing of detailed mechanisms in the state-of-the-art CFD codes, The development of new models is based on validation with relevant experiments. We will present the latest developments and a roadmap for the technical areas mentioned above

Non-equilibrium assembly of microtubules: from molecules to autonomous chemical robots.

PubMed

Hess, H; Ross, Jennifer L

2017-09-18

Biological systems have evolved to harness non-equilibrium processes from the molecular to the macro scale. It is currently a grand challenge of chemistry, materials science, and engineering to understand and mimic biological systems that have the ability to autonomously sense stimuli, process these inputs, and respond by performing mechanical work. New chemical systems are responding to the challenge and form the basis for future responsive, adaptive, and active materials. In this article, we describe a particular biochemical-biomechanical network based on the microtubule cytoskeletal filament - itself a non-equilibrium chemical system. We trace the non-equilibrium aspects of the system from molecules to networks and describe how the cell uses this system to perform active work in essential processes. Finally, we discuss how microtubule-based engineered systems can serve as testbeds for autonomous chemical robots composed of biological and synthetic components.

Nonequilibrium Entropy in a Shock

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

Margolin, Len G.

In a classic paper, Morduchow and Libby use an analytic solution for the profile of a Navier–Stokes shock to show that the equilibrium thermodynamic entropy has a maximum inside the shock. There is no general nonequilibrium thermodynamic formulation of entropy; the extension of equilibrium theory to nonequililbrium processes is usually made through the assumption of local thermodynamic equilibrium (LTE). However, gas kinetic theory provides a perfectly general formulation of a nonequilibrium entropy in terms of the probability distribution function (PDF) solutions of the Boltzmann equation. In this paper I will evaluate the Boltzmann entropy for the PDF that underlies themore » Navier–Stokes equations and also for the PDF of the Mott–Smith shock solution. I will show that both monotonically increase in the shock. As a result, I will propose a new nonequilibrium thermodynamic entropy and show that it is also monotone and closely approximates the Boltzmann entropy.« less

Nonequilibrium thermodynamics and a fluctuation theorem for individual reaction steps in a chemical reaction network

NASA Astrophysics Data System (ADS)

Pal, Krishnendu; Das, Biswajit; Banerjee, Kinshuk; Gangopadhyay, Gautam

2015-09-01

We have introduced an approach to nonequilibrium thermodynamics of an open chemical reaction network in terms of the propensities of the individual elementary reactions and the corresponding reverse reactions. The method is a microscopic formulation of the dissipation function in terms of the relative entropy or Kullback-Leibler distance which is based on the analogy of phase space trajectory with the path of elementary reactions in a network of chemical process. We have introduced here a fluctuation theorem valid for each opposite pair of elementary reactions which is useful in determining the contribution of each sub-reaction on the nonequilibrium thermodynamics of overall reaction. The methodology is applied to an oligomeric enzyme kinetics at a chemiostatic condition that leads the reaction to a nonequilibrium steady state for which we have estimated how each step of the reaction is energy driven or entropy driven to contribute to the overall reaction.

Nonequilibrium fluctuations during diffusion in liquid layers

NASA Astrophysics Data System (ADS)

Brogioli, Doriano; Vailati, Alberto

2017-07-01

Theoretical analysis and experiments have provided compelling evidence of the presence of long-range nonequilibrium concentration fluctuations during diffusion processes in fluids. In this paper, we investigate the dependence of the features of the fluctuations from the dimensionality of the system. In three-dimensional fluids the amplitude of nonequilibrium fluctuations can become several orders of magnitude larger than that of equilibrium fluctuations. Notwithstanding that, the amplitude of nonequilibrium fluctuations remains small with respect to the concentration difference driving the diffusion process. By extending the theory to two-dimensional systems, such as liquid monolayers and bilayers, we show that the amplitude of the fluctuations becomes much stronger than in three-dimensional systems. We investigate the properties of the fronts of diffusion and show that they have a self-affine structure characterized by a Hurst exponent H =1 . We discuss the implications of these results for diffusion in liquid crystals and in cellular membranes of living organisms.

Nonequilibrium fluctuations during diffusion in liquid layers.

PubMed

Brogioli, Doriano; Vailati, Alberto

2017-07-01

Theoretical analysis and experiments have provided compelling evidence of the presence of long-range nonequilibrium concentration fluctuations during diffusion processes in fluids. In this paper, we investigate the dependence of the features of the fluctuations from the dimensionality of the system. In three-dimensional fluids the amplitude of nonequilibrium fluctuations can become several orders of magnitude larger than that of equilibrium fluctuations. Notwithstanding that, the amplitude of nonequilibrium fluctuations remains small with respect to the concentration difference driving the diffusion process. By extending the theory to two-dimensional systems, such as liquid monolayers and bilayers, we show that the amplitude of the fluctuations becomes much stronger than in three-dimensional systems. We investigate the properties of the fronts of diffusion and show that they have a self-affine structure characterized by a Hurst exponent H=1. We discuss the implications of these results for diffusion in liquid crystals and in cellular membranes of living organisms.

Ultrafast saturable absorption in TiS2 induced by non-equilibrium electrons and the generation of a femtosecond mode-locked laser.

PubMed

Tian, Xiangling; Wei, Rongfei; Liu, Meng; Zhu, Chunhui; Luo, Zhichao; Wang, Fengqiu; Qiu, Jianrong

2018-05-24

Non-equilibrium electrons induced by ultrafast laser excitation in a correlated electron material can disturb the Fermi energy as well as optical nonlinearity. Here, non-equilibrium electrons translate a semiconductor TiS2 material into a plasma to generate broad band nonlinear optical saturable absorption with a sub-picosecond recovery time of ∼768 fs (corresponding to modulation frequencies over 1.3 THz) and a modulation response up to ∼145%. Based on this optical nonlinear modulator, a stable femtosecond mode-locked pulse with a pulse duration of ∼402 fs and a pulse train with a period of ∼175.5 ns is observed in the all-optical system. The findings indicate that non-equilibrium electrons can promote a TiS2-based saturable absorber to be an ultrafast switch for a femtosecond pulse output.

Observing Organic Molecules in Interstellar Gases: Non Equilibrium Excitation.

NASA Astrophysics Data System (ADS)

Wiesenfeld, Laurent; Faure, Alexandre; Remijan, Anthony; Szalewicz, Krzysztof

2014-06-01

In order to observe quantitatively organic molecules in interstellar gas, it is necessary to understand the relative importance of photonic and collisional excitations. In order to do so, collisional excitation transfer rates have to be computed. We undertook several such studies, in particular for H_2CO and HCOOCH_3. Both species are observed in many astrochemical environments, including star-forming regions. We found that those two molecules behave in their low-lying rotational levels in an opposite way. For cis methyl-formate, a non-equilibrium radiative transfer treatment of rotational lines is performed, using a new set of theoretical collisional rate coefficients. These coefficients have been computed in the temperature range 5 to 30 K by combining coupled-channel scattering calculations with a high accuracy potential energy surface for HCOOCH_3 -- He. The results are compared to observations toward the Sagittarius B2(N) molecular cloud. A total of 2080 low-lying transitions of methyl formate, with upper levels below 25 K, were treated. These lines are found to probe a cold (30 K), moderately dense (n ˜ 104 cm-3) interstellar gas. In addition, our calculations indicate that all detected emission lines with a frequency below 30 GHz are collisionally pumped weak masers amplifying the background of Sgr B2(N). This result demonstrates the generality of the inversion mechanism for the low-lying transitions of methyl formate. For formaldehyde, we performed a similar non-equilibrium treatment, with H_2 as the collisional partner, thanks to the accurate H_2CO - H_2 potential energy surface . We found very different energy transfer rates for collisions with para-H_2 (J=0) and ortho-H_2 (J=1). The well-known absorption against the cosmological background of the 111→ 101 line is shown to depend critically on the difference of behaviour between para and ortho-H_2, for a wide range of H_2 density. We thank the CNRS-PCMI French national program for continuous support and the CHESS Herschel KP program for travel supports. Discussions with C. Ceccarelli, P. Hily-Blant and S. Maret are acknowledged.

Nonequilibrium electrokinetic effects in beds of ion-permselective particles.

PubMed

Leinweber, Felix C; Tallarek, Ulrich

2004-12-21

Electrokinetic transport of fluorescent tracer molecules in a bed of porous glass beads was investigated by confocal laser scanning microscopy. Refractive index matching between beads and the saturating fluid enabled a quantitative analysis of intraparticle and extraparticle fluid-side concentration profiles. Kinetic data were acquired for the uptake and release of electroneutral and counterionic tracer under devised conditions with respect to constant pressure-driven flow through the device and the effect of superimposed electrical fields. Transport of neutral tracer is controlled by intraparticle mass transfer resistance which can be strongly reduced by electroosmotic flow, while steady-state distributions and bead-averaged concentrations are unaffected by the externally applied fields. Electrolytes of low ionic strength caused the transport through the charged (mesoporous) beads to become highly ion-permselective, and concentration polarization is induced in the bulk solution due to the superimposed fields. The depleted concentration polarization zone comprises extraparticle fluid-side mass transfer resistance. Ionic concentrations in this diffusion boundary layer decrease at increasing field strength, and the flux densities approach an upper limit. Meanwhile, intraparticle transport of counterions by electromigration and electroosmosis continues to increase and finally exceeds the transport from bulk solution into the beads. A nonequilibrium electrical double layer is induced which consists of mobile and immobile space charge regions in the extraparticle bulk solution and inside a bead, respectively. These electrical field-induced space charges form the basis for nonequilibrium electrokinetic phenomena. Caused by the underlying transport discrimination (intraparticle electrokinetic vs extraparticle boundary-layer mass transfer), the dynamic adsorption capacity for counterions can be drastically reduced. Further, the extraparticle mobile space charge region leads to nonlinear electroosmosis. Flow patterns can become highly chaotic, and electrokinetic instability mixing is shown to increase lateral dispersion. Under these conditions, the overall axial dispersion of counterionic tracer can be reduced by more than 2 orders of magnitude, as demonstrated by pulse injections.

Active dynamics of colloidal particles in time-varying laser speckle patterns

PubMed Central

Bianchi, Silvio; Pruner, Riccardo; Vizsnyiczai, Gaszton; Maggi, Claudio; Di Leonardo, Roberto

2016-01-01

Colloidal particles immersed in a dynamic speckle pattern experience an optical force that fluctuates both in space and time. The resulting dynamics presents many interesting analogies with a broad class of non-equilibrium systems like: active colloids, self propelled microorganisms, transport in dynamical intracellular environments. Here we show that the use of a spatial light modulator allows to generate light fields that fluctuate with controllable space and time correlations and a prescribed average intensity profile. In particular we generate ring-shaped random patterns that can confine a colloidal particle over a quasi one-dimensional random energy landscape. We find a mean square displacement that is diffusive at both short and long times, while a superdiffusive or subdiffusive behavior is observed at intermediate times depending on the value of the speckles correlation time. We propose two alternative models for the mean square displacement in the two limiting cases of a short or long speckles correlation time. A simple interpolation formula is shown to account for the full phenomenology observed in the mean square displacement across the entire range from fast to slow fluctuating speckles. PMID:27279540

Direct microfabrication of oxide patterns by local electrodeposition of precisely positioned electrolyte: the case of Cu2O

PubMed Central

Wang, P.; Roberts, R. C.; Ngan, A. H. W.

2016-01-01

An efficient technique for writing 2D oxide patterns on conductive substrates is proposed and demonstrated in this paper. The technique concerns a novel concept for selective electrodeposition, in which a minimum quantity of liquid electrolyte, through an extrusion nozzle, is delivered and manipulated into the desired shape on the substrate, meanwhile being electrodeposited into the product by an applied voltage across the nozzle and substrate. Patterns of primarily Cu2O with 80~90% molar fraction are successfully fabricated on stainless steel substrates using this method. A key factor that allows the solid product to be primarily oxide Cu2O instead of metal Cu – the product predicted by the equilibrium Pourbaix diagram given the unusually large absolute deposition voltage used in this method, is the non-equilibrium condition involved in the process due to the short deposition time. Other factors including the motion of the extrusion nozzle relative to the substrate and the surface profile of the substrate that influence the electrodeposition performance are also discussed. PMID:27255188

Finger-like pattern formation in dilute surfactant pentaethylene glycol monododecyl ether solutions.

PubMed

Kubo, Yoshihide; Yokoyama, Yasuhiro; Tanaka, Shinpei

2013-04-07

We report here peculiar finger-like patterns observed during the phase separation process of dilute micellar pentaethylene glycol monododecyl ether solutions. The patterns were composed of parallel and periodic threads of micelle-rich domains. Prior to this pattern formation, the phase separation always started with the appearance of water-rich domains rimmed by the micelle-rich domains. It was found that these rims played a significant role in the pattern formation. We explain this pattern formation using a simple simulation model with disconnectable springs. The simulation results suggested that the spatially inhomogeneous elasticity or connectivity of a transient gel of worm-like micelles was responsible for the rim formation. The rims thus formed lead rim-induced nucleation, growth, and elongation of the domains owing to their small mobility and the elastic frustration around them. These rim-induced processes eventually produce the observed finger-like patterns.

Bioconvective patterns, synchrony, and survival. [in light-limited growth model of motile algae culture

NASA Technical Reports Server (NTRS)

Noever, David A.

1990-01-01

With and without bioconvective pattern formation, a theoretical model predicts growth in light-limited cultures of motile algae. At the critical density for pattern formation, the resulting doubly exponential population curves show an inflection. Such growth corresponds quantitatively to experiments in mechanically unstirred cultures. This attaches survival value to synchronized pattern formation.

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1990-01-01

The continued development and improvement of the viscous shock layer (VSL) nonequilibrium chemistry blunt body engineering code, the incorporation in a coupled manner of radiation models into the VSL code, and the initial development of appropriate precursor models are presented.

Non-equilibrium quantum phase transition via entanglement decoherence dynamics

PubMed Central

Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

2016-01-01

We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained. PMID:27713556

Nonequilibrium air radiation (Nequair) program: User's manual

NASA Technical Reports Server (NTRS)

Park, C.

1985-01-01

A supplement to the data relating to the calculation of nonequilibrium radiation in flight regimes of aeroassisted orbital transfer vehicles contains the listings of the computer code NEQAIR (Nonequilibrium Air Radiation), its primary input data, and explanation of the user-supplied input variables. The user-supplied input variables are the thermodynamic variables of air at a given point, i.e., number densities of various chemical species, translational temperatures of heavy particles and electrons, and vibrational temperature. These thermodynamic variables do not necessarily have to be in thermodynamic equilibrium. The code calculates emission and absorption characteristics of air under these given conditions.

Predicting radiative heat transfer in thermochemical nonequilibrium flow fields. Theory and user's manual for the LORAN code

NASA Technical Reports Server (NTRS)

Chambers, Lin Hartung

1994-01-01

The theory for radiation emission, absorption, and transfer in a thermochemical nonequilibrium flow is presented. The expressions developed reduce correctly to the limit at equilibrium. To implement the theory in a practical computer code, some approximations are used, particularly the smearing of molecular radiation. Details of these approximations are presented and helpful information is included concerning the use of the computer code. This user's manual should benefit both occasional users of the Langley Optimized Radiative Nonequilibrium (LORAN) code and those who wish to use it to experiment with improved models or properties.

Trapped ion system for sympathetic cooling and non-equilibrium dynamics

NASA Astrophysics Data System (ADS)

Doret, Charlie; Jubin, Sierra; Stevenson, Sarah

2017-04-01

Atomic systems are superbly suited to the study of non-equilibrium dynamics. These systems' exquisite isolation from environmental perturbations leads to long relaxation times that enable exploration of far-from-equilibrium phenomena. We present progress towards trapping chains of multiple co-trapped calcium isotopes geared towards measuring thermal equilibration and sympathetic cooling rates. We also discuss plans for future experiments in non-equilibrium statistical mechanics, including exploration of the quantum-to-classical crossover between ballistic transport and diffusive, Fourier's Law conduction. This work is supported by Cottrell College Science Award from the Research Corporation for Science Advancement and by Williams College.

Equilibrium and nonequilibrium models on Solomon networks

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2016-05-01

We investigate the critical properties of the equilibrium and nonequilibrium systems on Solomon networks. The equilibrium and nonequilibrium systems studied here are the Ising and Majority-vote models, respectively. These systems are simulated by applying the Monte Carlo method. We calculate the critical points, as well as the critical exponents ratio γ/ν, β/ν and 1/ν. We find that both systems present identical exponents on Solomon networks and are of different universality class as the regular two-dimensional ferromagnetic model. Our results are in agreement with the Grinstein criterion for models with up and down symmetry on regular lattices.

Quench dynamics and nonequilibrium phase diagram of the bose-hubbard model.

PubMed

Kollath, Corinna; Läuchli, Andreas M; Altman, Ehud

2007-05-04

We investigate the time evolution of correlations in the Bose-Hubbard model following a quench from the superfluid to the Mott insulator. For large values of the final interaction strength the system approaches a distinctly nonequilibrium steady state that bears strong memory of the initial conditions. In contrast, when the final interaction strength is comparable to the hopping, the correlations are rather well approximated by those at thermal equilibrium. The existence of two distinct nonequilibrium regimes is surprising given the nonintegrability of the Bose-Hubbard model. We relate this phenomenon to the role of quasiparticle interactions in the Mott insulator.

Extension of CE/SE method to non-equilibrium dissociating flows

NASA Astrophysics Data System (ADS)

Wen, C. Y.; Saldivar Massimi, H.; Shen, H.

2018-03-01

In this study, the hypersonic non-equilibrium flows over rounded nose geometries are numerically investigated by a robust conservation element and solution element (CE/SE) code, which is based on hybrid meshes consisting of triangular and quadrilateral elements. The dissociating and recombination chemical reactions as well as the vibrational energy relaxation are taken into account. The stiff source terms are solved by an implicit trapezoidal method of integration. Comparison with laboratory and numerical cases are provided to demonstrate the accuracy and reliability of the present CE/SE code in simulating hypersonic non-equilibrium flows.

Dilepton production from hot hadronic matter in nonequilibrium

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

Schenke, B.; Greiner, C.

2006-03-15

The influence of time-dependent medium modifications of low-mass vector mesons on dilepton production is investigated within a nonequilibrium quantum field-theoretical description on the basis of the Kadanoff-Baym equations. Time scales for the adaption of the spectral properties to changing self-energies are given, and, under use of a model for the fireball evolution, nonequilibrium dilepton yields from the decay of {rho} and {omega} mesons are calculated. In a comparison of these yields, those from calculations that assume instantaneous (Markovian) adaption to the changing-medium quantum-mechanical memory effects turn out to be important.

Finite-size scaling for discontinuous nonequilibrium phase transitions

NASA Astrophysics Data System (ADS)

de Oliveira, Marcelo M.; da Luz, M. G. E.; Fiore, Carlos E.

2018-06-01

A finite-size scaling theory, originally developed only for transitions to absorbing states [Phys. Rev. E 92, 062126 (2015), 10.1103/PhysRevE.92.062126], is extended to distinct sorts of discontinuous nonequilibrium phase transitions. Expressions for quantities such as response functions, reduced cumulants, and equal area probability distributions are derived from phenomenological arguments. Irrespective of system details, all these quantities scale with the volume, establishing the dependence on size. The approach generality is illustrated through the analysis of different models. The present results are a relevant step in trying to unify the scaling behavior description of nonequilibrium transition processes.

Non-equilibrium supramolecular polymerization.

PubMed

Sorrenti, Alessandro; Leira-Iglesias, Jorge; Markvoort, Albert J; de Greef, Tom F A; Hermans, Thomas M

2017-09-18

Supramolecular polymerization has been traditionally focused on the thermodynamic equilibrium state, where one-dimensional assemblies reside at the global minimum of the Gibbs free energy. The pathway and rate to reach the equilibrium state are irrelevant, and the resulting assemblies remain unchanged over time. In the past decade, the focus has shifted to kinetically trapped (non-dissipative non-equilibrium) structures that heavily depend on the method of preparation (i.e., pathway complexity), and where the assembly rates are of key importance. Kinetic models have greatly improved our understanding of competing pathways, and shown how to steer supramolecular polymerization in the desired direction (i.e., pathway selection). The most recent innovation in the field relies on energy or mass input that is dissipated to keep the system away from the thermodynamic equilibrium (or from other non-dissipative states). This tutorial review aims to provide the reader with a set of tools to identify different types of self-assembled states that have been explored so far. In particular, we aim to clarify the often unclear use of the term "non-equilibrium self-assembly" by subdividing systems into dissipative, and non-dissipative non-equilibrium states. Examples are given for each of the states, with a focus on non-dissipative non-equilibrium states found in one-dimensional supramolecular polymerization.

Investigation of Non-Equilibrium Radiation for Earth Entry

NASA Technical Reports Server (NTRS)

Brandis, A. M.; Johnston, C. O.; Cruden, B. A.

2016-01-01

For Earth re-entry at velocities between 8 and 11.5 km/s, the accuracy of NASA's computational uid dynamic and radiative simulations of non-equilibrium shock layer radiation is assessed through comparisons with measurements. These measurements were obtained in the NASA Ames Research Center's Electric Arc Shock Tube (EAST) facility. The experiments were aimed at measuring the spatially and spectrally resolved radiance at relevant entry conditions for both an approximate Earth atmosphere (79% N2 : 21% O2 by mole) as well as a more accurate composition featuring the trace species Ar and CO2 (78.08% N2 : 20.95% O2 : 0.04% CO2 : 0.93% Ar by mole). The experiments were configured to target a wide range of conditions, of which shots from 8 to 11.5 km/s at 0.2 Torr (26.7 Pa) are examined in this paper. The non-equilibrium component was chosen to be the focus of this study as it can account for a significant percentage of the emitted radiation for Earth re-entry, and more importantly, non-equilibrium has traditionally been assigned a large uncertainty for vehicle design. The main goals of this study are to present the shock tube data in the form of a non-equilibrium metric, evaluate the level of agreement between the experiment and simulations, identify key discrepancies and to examine critical aspects of modeling non-equilibrium radiating flows. Radiance pro les integrated over discreet wavelength regions, ranging from the Vacuum Ultra Violet (VUV) through to the Near Infra-Red (NIR), were compared in order to maximize both the spectral coverage and the number of experiments that could be used in the analysis. A previously defined non-equilibrium metric has been used to allow comparisons with several shots and reveal trends in the data. Overall, LAURA/HARA is shown to under-predict EAST by as much as 40% and over-predict by as much as 12% depending on the shock speed. DPLR/NEQAIR is shown to under-predict EAST by as much as 50% and over-predict by as much as 20% depending on the shock speed. The one standard deviation scatter in the EAST results was calculated to be 31%. An estimate for the upper bound of the absolute error in wall-directed heat flux was calculated. Below 9 km/s, where the relative difference is large, the absolute error in radiative heat flux due to non-equilibrium models is estimated to be less then 1 W/sq cm. At the highest shock speed of 11 km/s, the error in non-equilibrium is estimated to be less than 20 W/sq cm.

Pattern formation in rotating Bénard convection

NASA Astrophysics Data System (ADS)

Fantz, M.; Friedrich, R.; Bestehorn, M.; Haken, H.

1992-12-01

Using an extension of the Swift-Hohenberg equation we study pattern formation in the Bénard experiment close to the onset of convection in the case of rotating cylindrical fluid containers. For small Taylor numbers we emphasize the existence of slowly rotating patterns and describe behaviour exhibiting defect motion. Finally, we study pattern formation close to the Küppers-Lortz instability. The instability is nucleated at defects and proceeds through front propagation into the bulk patterns.

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

NASA Astrophysics Data System (ADS)

Hachay, Olga; Khachay, Andrey; Khachay, Oleg

2016-04-01

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

A Streamline-Upwind Petrov-Galerkin Finite Element Scheme for Non-Ionized Hypersonic Flows in Thermochemical Nonequilibrium

NASA Technical Reports Server (NTRS)

Kirk, Benjamin S.; Bova, Stephen W.; Bond, Ryan B.

2011-01-01

Presentation topics include background and motivation; physical modeling including governing equations and thermochemistry; finite element formulation; results of inviscid thermal nonequilibrium chemically reacting flow and viscous thermal equilibrium chemical reacting flow; and near-term effort.

Nonequilibrium Contribution to the Rate of Reaction. III. Isothermal Multicomponent Systems

DOE R&D Accomplishments Database

Shizgal, B.; Karplus, M.

1970-10-01

The nonequilibrium contribution to the reaction rate of an isothermal multicomponent system is obtained by solution of the appropriate Chapman-Enskog equation; the system is composed of reactive species in contact with a heat bath of inert atoms M.

Thermal Conductivity of Liquid Water from Reverse Nonequilibrium Ab Initio Molecular Dynamics

NASA Astrophysics Data System (ADS)

Tsuchida, Eiji

2018-02-01

We report on a theoretical framework for calculating the thermal conductivity of liquid water from first principles with the aid of the linear scaling method. We also discuss the possibility of obtaining equilibrium properties from a nonequilibrium trajectory.

Theory of Metastable State Relaxation for Non-Critical Binary Systems with Non-Conserved Order Parameter

NASA Technical Reports Server (NTRS)

Izmailov, Alexander; Myerson, Allan S.

1993-01-01

A new mathematical ansatz for a solution of the time-dependent Ginzburg-Landau non-linear partial differential equation is developed for non-critical systems such as non-critical binary solutions (solute + solvent) described by the non-conserved scalar order parameter. It is demonstrated that in such systems metastability initiates heterogeneous solute redistribution which results in formation of the non-equilibrium singly-periodic spatial solute structure. It is found how the time-dependent period of this structure evolves in time. In addition, the critical radius r(sub c) for solute embryo of the new solute rich phase together with the metastable state lifetime t(sub c) are determined analytically and analyzed.

Topography of the northern hemisphere of Mars from the Mars Orbiter Laser Altimeter

NASA Technical Reports Server (NTRS)

Smith, D. E.; Zuber, M. T.; Frey, H. V.; Garvin, J. B.; Head, J. W.; Muhleman, D. O.; Pettengill, G. H.; Phillips, R. J.; Solomon, S. C.; Zwally, H. J.;

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

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

Zhang, W.; Panesi, M., E-mail: mpanesi@illinois.edu; Lani, A.

This work addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) Amore » Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.« less

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

NASA Astrophysics Data System (ADS)

Zhang, W.; Lani, A.; Panesi, M.

2016-07-01

This work addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) A Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.

Studies on nonequilibrium phenomena in supersonic chemically reacting flows

NASA Technical Reports Server (NTRS)

Tiwari, S. N.; Chandrasekhar, Rajnish

1993-01-01

This study deals with a systematic investigation of nonequilibrium processes in supersonic combustion. The two-dimensional, elliptic Navier-Stokes equations are used to investigate supersonic flows with nonequilibrium chemistry and thermodynamics, coupled with radiation, for hydrogen-air systems. The explicit, unsplit MacCormack finite-difference scheme is used to advance the governing equations in time, until convergence is achieved. For a basic understanding of the flow physics, premixed flows undergoing finite rate chemical reactions are investigated. Results obtained for specific conditions indicate that the radiative interactions vary substantially, depending on reactions involving HO2 and NO species, and that this can have a noticeable influence on the flowfield. The second part of this study deals with premixed reacting flows under thermal nonequilibrium conditions. Here, the critical problem is coupling of the vibrational relaxation process with the radiative heat transfer. The specific problem considered is a premixed expanding flow in a supersonic nozzle. Results indicate the presence of nonequilibrium conditions in the expansion region of the nozzle. This results in reduction of the radiative interactions in the flowfield. Next, the present study focuses on investigation of non-premixed flows under chemical nonequilibrium conditions. In this case, the main problem is the coupled turbulence-chemistry interaction. The resulting formulation is validated by comparison with experimental data on reacting supersonic coflowing jets. Results indicate that the effect of heat release is to lower the turbulent shear stress and the mean density. The last part of this study proposes a new theoretical formulation for the coupled turbulence-radiation interactions. Results obtained for the coflowing jets experiment indicate that the effect of turbulence is to enhance the radiative interactions.

Non-Condon nonequilibrium Fermi’s golden rule rates from the linearized semiclassical method

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

Sun, Xiang; Geva, Eitan

2016-08-14

The nonequilibrium Fermi’s golden rule describes the transition between a photoexcited bright donor electronic state and a dark acceptor electronic state, when the nuclear degrees of freedom start out in a nonequilibrium state. In a previous paper [X. Sun and E. Geva, J. Chem. Theory Comput. 12, 2926 (2016)], we proposed a new expression for the nonequilibrium Fermi’s golden rule within the framework of the linearized semiclassical approximation and based on the Condon approximation, according to which the electronic coupling between donor and acceptor is assumed constant. In this paper we propose a more general expression, which is applicable tomore » the case of non-Condon electronic coupling. We test the accuracy of the new non-Condon nonequilibrium Fermi’s golden rule linearized semiclassical expression on 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 the following: (1) A modified Garg-Onuchic-Ambegaokar model 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, in both normal and inverted regions, and over a wide range of initial nonequilibrium states, temperatures, and frictions.« less

Automated numerical simulation of biological pattern formation based on visual feedback simulation framework

PubMed Central

Sun, Mingzhu; Xu, Hui; Zeng, Xingjuan; Zhao, Xin

2017-01-01

There are various fantastic biological phenomena in biological pattern formation. Mathematical modeling using reaction-diffusion partial differential equation systems is employed to study the mechanism of pattern formation. However, model parameter selection is both difficult and time consuming. In this paper, a visual feedback simulation framework is proposed to calculate the parameters of a mathematical model automatically based on the basic principle of feedback control. In the simulation framework, the simulation results are visualized, and the image features are extracted as the system feedback. Then, the unknown model parameters are obtained by comparing the image features of the simulation image and the target biological pattern. Considering two typical applications, the visual feedback simulation framework is applied to fulfill pattern formation simulations for vascular mesenchymal cells and lung development. In the simulation framework, the spot, stripe, labyrinthine patterns of vascular mesenchymal cells, the normal branching pattern and the branching pattern lacking side branching for lung branching are obtained in a finite number of iterations. The simulation results indicate that it is easy to achieve the simulation targets, especially when the simulation patterns are sensitive to the model parameters. Moreover, this simulation framework can expand to other types of biological pattern formation. PMID:28225811

Automated numerical simulation of biological pattern formation based on visual feedback simulation framework.

PubMed

Sun, Mingzhu; Xu, Hui; Zeng, Xingjuan; Zhao, Xin

2017-01-01

There are various fantastic biological phenomena in biological pattern formation. Mathematical modeling using reaction-diffusion partial differential equation systems is employed to study the mechanism of pattern formation. However, model parameter selection is both difficult and time consuming. In this paper, a visual feedback simulation framework is proposed to calculate the parameters of a mathematical model automatically based on the basic principle of feedback control. In the simulation framework, the simulation results are visualized, and the image features are extracted as the system feedback. Then, the unknown model parameters are obtained by comparing the image features of the simulation image and the target biological pattern. Considering two typical applications, the visual feedback simulation framework is applied to fulfill pattern formation simulations for vascular mesenchymal cells and lung development. In the simulation framework, the spot, stripe, labyrinthine patterns of vascular mesenchymal cells, the normal branching pattern and the branching pattern lacking side branching for lung branching are obtained in a finite number of iterations. The simulation results indicate that it is easy to achieve the simulation targets, especially when the simulation patterns are sensitive to the model parameters. Moreover, this simulation framework can expand to other types of biological pattern formation.

Nonequilibrium fixed points in longitudinally expanding scalar theories: Infrared cascade, Bose condensation and a challenge for kinetic theory

DOE PAGES

Berges, J.; Schlichting, S.; Boguslavski, K.; ...

2015-11-05

In [Phys. Rev. Lett. 114, 061601 (2015)], we reported on a new universality class for longitudinally expanding systems, encompassing strongly correlated non-Abelian plasmas and N-component self-interacting scalar field theories. Using classical-statistical methods, we showed that these systems share the same self-similar scaling properties for a wide range of momenta in a limit where particles are weakly coupled but their occupancy is high. Here we significantly expand on our previous work and delineate two further self-similar regimes. One of these occurs in the deep infrared (IR) regime of very high occupancies, where the nonequilibrium dynamics leads to the formation of amore » Bose-Einstein condensate. The universal IR scaling exponents and the spectral index characterizing the isotropic IR distributions are described by an effective theory derived from a systematic large-N expansion at next-to-leading order. Remarkably, this effective theory can be cast as a vertex-resummed kinetic theory. The other novel self-similar regime occurs close to the hard physical scale of the theory, and sets in only at later times. In this study, we argue that the important role of the infrared dynamics ensures that key features of our results for scalar and gauge theories cannot be reproduced consistently in conventional kinetic theory frameworks.« less

A numerical study of coarsening in the two-dimensional complex Ginzburg-Landau equation

NASA Astrophysics Data System (ADS)

Liu, Weigang; Tauber, Uwe

The complex Ginzburg-Landau equation with additive noise is a stochastic partial differential equation that describes a remarkably wide range of physical systems: coupled non-linear oscillators subject to external noise near a Hopf bifurcation instability; spontaneous structure formation in non-equilibrium systems, e.g., in cyclically competing populations; and driven-dissipative Bose-Einstein condensation, realized in open systems on the interface of quantum optics and many-body physics. We employ a finite-difference method to numerically solve the noisy complex Ginzburg-Landau equation on a two-dimensional domain with the goal to investigate the coarsening dynamics following a quench from a strongly fluctuating defect turbulence phase to a long-range ordered phase. We start from a simplified amplitude equation, solve it numerically, and then study the spatio-temporal behavior characterized by the spontaneous creation and annihilation of topological defects (spiral waves). We check our simulation results against the known dynamical phase diagram in this non-equilibrium system, tentatively analyze the coarsening kinetics following sudden quenches, and characterize the ensuing aging scaling behavior. In addition, we aim to use Voronoi triangulation to study the cellular structure in the phase turbulence and frozen states. This research is supported by the U. S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering under Award DE-FG02-09ER46613.

Free radical generation by non-equilibrium atmospheric pressure plasma in alcohol-water mixtures: an EPR-spin trapping study

NASA Astrophysics Data System (ADS)

Uchiyama, Hidefumi; Ishikawa, Kenji; Zhao, Qing-Li; Andocs, Gabor; Nojima, Nobuyuki; Takeda, Keigo; Krishna, Murali C.; Ishijima, Tatsuo; Matsuya, Yuji; Hori, Masaru; Noguchi, Kyo; Kondo, Takashi

2018-03-01

Free radical species in aqueous solution—various alcohol-water reaction mixtures—by exposure to non-equilibrium cold atmospheric pressure Ar plasma (CAP), were monitored using electron paramagnetic resonance spin-trapping techniques with 3, 5-dibromo-4-nitrosobenzene sulfonate as a water soluble nitroso spin trap. The major radical species were formed by H-abstraction from alcohol molecules due to ·OH radicals. In the ethanol-water mixture ·CH2CH2OH produced by H abstraction from CH3 group of the ethanol and ·CH3 radicals were detected. The latter was due to the decomposition of unstable CH3·CHOH to form the ·CH3 radicals and the stable formaldehyde by C-C bond fission. These intermediates are similar to those observed by reaction with ·OH radicals generation in the H2O2-UV photolysis of the reaction mixtures. The evidence of ·CH3 radical formation in the pyrolytic decomposition of the reaction mixtures by exposure to ultrasound or in methane irradiated with microwave plasma have been reported previously. However, the pyrolytic ·CH3 radicals were not found in both plasma and H2O2-UV photolysis condition. These results suggests that free radicals produced by Ar-CAP are most likely due to the reaction between abundant ·OH radicals and alcohol molecules.

Experimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion

DOE PAGES

Rapp, L.; Haberl, B.; Pickard, C. J.; ...

2015-06-29

Ordinary materials can transform into novel phases with new crystal structures at extraordinary high pressure and temperature applied under both equilibrium and non-equilibrium conditions 1-6. The recently developed method of ultra-short laser-induced confined microexplosions 7-9 extends the range of possible new phases by initiating a highly non-equilibrium plasma state deep inside a bulk material 7-12. Ultra-high quenching rates can help to overcome kinetic barriers to the formation of new metastable phases, while the surrounding pristine crystal confines the affected material and preserves it for further study 10-12. Here we demonstrate that ultra-rapid pressure release from a completely disordered plasma statemore » in silicon produces several new metastable end phases quenched to ambient conditions. Their structure is determined from comparison to an ab initio random structure search which revealed six new energetically competitive potential phases, four tetragonal and two monoclinic ones. We show the presence of bt8 and st12, which have been predicted theoretically previously 13-15, but have not been observed in nature or in laboratory experiments. Additionally, the presence of the as yet unidentified silicon phase, Si-VIII and two of our other predicted tetragonal phases are highly likely within laser-affected zones. These findings pave the way for new materials with novel and exotic properties.« less

Nanostructured Crystals of Fluorite Phases Sr1 - x R x F2 + x and Their Ordering: 12. Influence of Structural Ordering on the Fluorine-Ion Conductivity of Sr0.667 R 0.333F2.333 Alloys ( R = Tb or Tm) at Their Annealing

NASA Astrophysics Data System (ADS)

Sorokin, N. I.; Karimov, D. N.; Sul'yanova, E. A.; Sobolev, B. P.

2018-01-01

The ionic conductivity of Sr0.667 R 0.333F2.333 alloys (rational Sr2 RF7 compositions) in SrF2- RF3 systems ( R = Tb or Tm), prepared by spontaneous crystallization, has been investigated for the "as-grown" state and after annealing in CF4 at 900 ± 20°C for 96 h. As-grown samples of both compositions, prepared by fast (200°C/min) melt crystallization, exhibit partial (nonequilibrium) ordering, which increases from Tb to Tm. Annealing of Sr0.667 R 0.333F2.333 alloys yields strong ordering (equilibrium for the annealing temperatures) of the fluorite structure (CaF2 type, sp. gr. Fm3̅ m, Z = 4) at the formation of t-Sr2 RF7 tetragonal compound (sp. gr. I4/ m, Z = 30). It is established that ordering of the alloy fluorite structure reduces the fluorine-ion conductivity. After the annealing, the conductivity of Sr0.667R0.333F2.333 alloys with the initial (nonequilibrium) ordering stage of t-Sr2 RF7 phases with almost complete (equilibrium) ordering decreases by a factor of 3-4.5.

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

Faubel, M.; Weiner, E.R.

Rotational level populations of N/sub 2/ were measured downstream from the skimmer in beams of pure N/sub 2/ and in mixtures of N/sub 2/ with He, Ne, and Ar expanded from room temperature nozzles. The range of p/sub 0/D was from 5 to 50 Torr cm. The formation of dimers and higher condensates of beam species was monitored during the runs. The effect of condensation energy release on rotational populations and parallel temperatures was readily observed. Two different methods for evaluating the rotational population distributions were compared. One method is based on a dipole-excitation model and the other on anmore » excitation matrix obtained empirically. Neither method proved clearly superior. Both methods indicated nonequilibrium rotational populations for all of our room temperature nozzle expansion conditions. Much of the nonequilibrium character appears to be due to the behavior of the K = 2 and K = 4 levels, which may be accounted for in terms of the rotational energy level spacing. In particular, the overpopulation of the K = 4 level is explained by a near-resonant transfer of rotational energy between molecules in the K = 6 and K = 0 states, to give two molecules in the K = 4 state. Rotational and vibrational temperatures were determined for pure N/sub 2/ beams from nozzles heated up to 1700 /sup 0/K. The heated nozzle experiments indicated a 40% increase in the rotational collision number between 300 and 1700 /sup 0/K.« less

Mixing and non-equilibrium chemical reaction in a compressible mixing layer. M.S. Thesis Final Report

NASA Technical Reports Server (NTRS)

Steinberger, Craig J.

1991-01-01

The effects of compressibility, chemical reaction exothermicity, and non-equilibrium chemical modeling in a reacting plane mixing layer were investigated by means of two dimensional direct numerical simulations. The chemical reaction was irreversible and second order of the type A + B yields Products + Heat. The general governing fluid equations of a compressible reacting flow field were solved by means of high order finite difference methods. Physical effects were then determined by examining the response of the mixing layer to variation of the relevant non-dimensionalized parameters. The simulations show that increased compressibility generally results in a suppressed mixing, and consequently a reduced chemical reaction conversion rate. Reaction heat release was found to enhance mixing at the initial stages of the layer growth, but had a stabilizing effect at later times. The increased stability manifested itself in the suppression or delay of the formation of large coherent structures within the flow. Calculations were performed for a constant rate chemical kinetics model and an Arrhenius type kinetic prototype. The choice of the model was shown to have an effect on the development of the flow. The Arrhenius model caused a greater temperature increase due to reaction than the constant kinetic model. This had the same effect as increasing the exothermicity of the reaction. Localized flame quenching was also observed when the Zeldovich number was relatively large.

Nonequilibrium fixed points in longitudinally expanding scalar theories: Infrared cascade, Bose condensation and a challenge for kinetic theory

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

Berges, J.; Schlichting, S.; Boguslavski, K.

In [Phys. Rev. Lett. 114, 061601 (2015)], we reported on a new universality class for longitudinally expanding systems, encompassing strongly correlated non-Abelian plasmas and N-component self-interacting scalar field theories. Using classical-statistical methods, we showed that these systems share the same self-similar scaling properties for a wide range of momenta in a limit where particles are weakly coupled but their occupancy is high. Here we significantly expand on our previous work and delineate two further self-similar regimes. One of these occurs in the deep infrared (IR) regime of very high occupancies, where the nonequilibrium dynamics leads to the formation of amore » Bose-Einstein condensate. The universal IR scaling exponents and the spectral index characterizing the isotropic IR distributions are described by an effective theory derived from a systematic large-N expansion at next-to-leading order. Remarkably, this effective theory can be cast as a vertex-resummed kinetic theory. The other novel self-similar regime occurs close to the hard physical scale of the theory, and sets in only at later times. In this study, we argue that the important role of the infrared dynamics ensures that key features of our results for scalar and gauge theories cannot be reproduced consistently in conventional kinetic theory frameworks.« less

D.C. - ARC plasma generator for nonequilibrium plasmachemical processes

NASA Astrophysics Data System (ADS)

Kvaltin, J.

1990-06-01

The analysis of conditions for generation of nonequilibrium plasma to plasmachemical processes is made and the design of d.c.-arc plasma generator on the base of integral criterion is suggested. The measurement of potentials on the plasma column of that generator is presented.

TWO-DIMENSIONAL MODELING OF AQUIFER REMEDIATION INFLUENCED BY SORPTION NONEQUILIBRIUM AND HYDRAULIC CONDUCTIVITY HETEROGENEITY

EPA Science Inventory

A computational model was developed to simulate aquifer remediation by pump and treat for a confined, perfectly stratified aquifer. plit-operator finite element numerical technique was utilized to incorporate flow field heterogeneity and nonequilibrium sorption into a two-dimensi...

Ignition conditions relaxation for central hot-spot ignition with an ion-electron non-equilibrium model

NASA Astrophysics Data System (ADS)

Fan, Zhengfeng; Liu, Jie

2016-10-01

We present an ion-electron non-equilibrium model, in which the hot-spot ion temperature is higher than its electron temperature so that the hot-spot nuclear reactions are enhanced while energy leaks are considerably reduced. Theoretical analysis shows that the ignition region would be significantly enlarged in the hot-spot rhoR-T space as compared with the commonly used equilibrium model. Simulations show that shocks could be utilized to create and maintain non-equilibrium conditions within the hot spot, and the hot-spot rhoR requirement is remarkably reduced for achieving self-heating. In NIF high-foot implosions, it is observed that the x-ray enhancement factors are less than unity, which is not self-consistent and is caused by assuming Te =Ti. And from this non-consistency, we could infer that ion-electron non-equilibrium exists in the high-foot implosions and the ion temperature could be 9% larger than the equilibrium temperature.

Emergence of life from multicomponent mixtures of chemicals: the case for experiments with cycling physicochemical gradients.

PubMed

Spitzer, Jan

2013-04-01

The emergence of life from planetary multicomponent mixtures of chemicals is arguably the most complicated and least understood natural phenomenon. The fact that living cells are non-equilibrium systems suggests that life can emerge only from non-equilibrium chemical systems. From an astrobiological standpoint, non-equilibrium chemical systems arise naturally when solar irradiation strikes rotating surfaces of habitable planets: the resulting cycling physicochemical gradients persistently drive planetary chemistries toward "embryonic" living systems and an eventual emergence of life. To better understand the factors that lead to the emergence of life, I argue for cycling non-equilibrium experiments with multicomponent chemical systems designed to represent the evolving chemistry of Hadean Earth ("prebiotic soups"). Specifically, I suggest experimentation with chemical engineering simulators of Hadean Earth to observe and analyze (i) the appearances and phase separations of surface active and polymeric materials as precursors of the first "cell envelopes" (membranes) and (ii) the accumulations, commingling, and co-reactivity of chemicals from atmospheric, oceanic, and terrestrial locations.

An approximate Riemann solver for thermal and chemical nonequilibrium flows

NASA Technical Reports Server (NTRS)

Prabhu, Ramadas K.

1994-01-01

Among the many methods available for the determination of inviscid fluxes across a surface of discontinuity, the flux-difference-splitting technique that employs Roe-averaged variables has been used extensively by the CFD community because of its simplicity and its ability to capture shocks exactly. This method, originally developed for perfect gas flows, has since been extended to equilibrium as well as nonequilibrium flows. Determination of the Roe-averaged variables for the case of a perfect gas flow is a simple task; however, for thermal and chemical nonequilibrium flows, some of the variables are not uniquely defined. Methods available in the literature to determine these variables seem to lack sound bases. The present paper describes a simple, yet accurate, method to determine all the variables for nonequilibrium flows in the Roe-average state. The basis for this method is the requirement that the Roe-averaged variables form a consistent set of thermodynamic variables. The present method satisfies the requirement that the square of the speed of sound be positive.

Fluctuation spectra and force generation in nonequilibrium systems.

PubMed

Lee, Alpha A; Vella, Dominic; Wettlaufer, John S

2017-08-29

Many biological systems are appropriately viewed as passive inclusions immersed in an active bath: from proteins on active membranes to microscopic swimmers confined by boundaries. The nonequilibrium forces exerted by the active bath on the inclusions or boundaries often regulate function, and such forces may also be exploited in artificial active materials. Nonetheless, the general phenomenology of these active forces remains elusive. We show that the fluctuation spectrum of the active medium, the partitioning of energy as a function of wavenumber, controls the phenomenology of force generation. We find that, for a narrow, unimodal spectrum, the force exerted by a nonequilibrium system on two embedded walls depends on the width and the position of the peak in the fluctuation spectrum, and oscillates between repulsion and attraction as a function of wall separation. We examine two apparently disparate examples: the Maritime Casimir effect and recent simulations of active Brownian particles. A key implication of our work is that important nonequilibrium interactions are encoded within the fluctuation spectrum. In this sense, the noise becomes the signal.

The effect of capturing the correct turbulence dissipation rate in BHR

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

Schwarzkopf, John Dennis; Ristorcelli, Raymond

In this manuscript, we discuss the shortcoming of a quasi-equilibrium assumption made in the BHR closure model. Turbulence closure models generally assume fully developed turbulence, which is not applicable to 1) non-equilibrium turbulence (e.g. change in mean pressure gradient) or 2) laminar-turbulence transition flows. Based on DNS data, we show that the current BHR dissipation equation [modeled based on the fully developed turbulence phenomenology] does not capture important features of nonequilibrium flows. To demonstrate our thesis, we use the BHR equations to predict a non-equilibrium flow both with the BHR dissipation and the dissipation from DNS. We find that themore » prediction can be substantially improved, both qualitatively and quantitatively, with the correct dissipation rate. We conclude that a new set of nonequilibrium phenomenological assumptions must be used to develop a new model equation for the dissipation to accurately predict the turbulence time scale used by other models.« less

Failure of Local Thermal Equilibrium in Quantum Friction

NASA Astrophysics Data System (ADS)

Intravaia, F.; Behunin, R. O.; Henkel, C.; Busch, K.; Dalvit, D. A. R.

2016-09-01

Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in nonequilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and quantum friction. Under most circumstances the complexity of such nonequilibrium systems requires a number of approximations to make theoretical descriptions tractable. In particular, it is often assumed that spatially separated components of a system thermalize with their immediate surroundings, although the global state of the system is out of equilibrium. This powerful assumption reduces the complexity of nonequilibrium systems to the local application of well-founded equilibrium concepts. While this technique appears to be consistent for the description of some phenomena, we show that it fails for quantum friction by underestimating by approximately 80% the magnitude of the drag force. Our results show that the correlations among the components of driven, but steady-state, quantum systems invalidate the assumption of local thermal equilibrium, calling for a critical reexamination of this approach for describing the physics of nonequilibrium systems.

Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B 1 TiN

NASA Astrophysics Data System (ADS)

Gambino, D.; Sangiovanni, D. G.; Alling, B.; Abrikosov, I. A.

2017-09-01

We use the color diffusion (CD) algorithm in nonequilibrium (accelerated) ab initio molecular dynamics simulations to determine Ti monovacancy jump frequencies in NaCl-structure titanium nitride (TiN), at temperatures ranging from 2200 to 3000 K. Our results show that the CD method extended beyond the linear-fitting rate-versus-force regime [Sangiovanni et al., Phys. Rev. B 93, 094305 (2016), 10.1103/PhysRevB.93.094305] can efficiently determine metal vacancy migration rates in TiN, despite the low mobilities of lattice defects in this type of ceramic compound. We propose a computational method based on gamma-distribution statistics, which provides unambiguous definition of nonequilibrium and equilibrium (extrapolated) vacancy jump rates with corresponding statistical uncertainties. The acceleration-factor achieved in our implementation of nonequilibrium molecular dynamics increases dramatically for decreasing temperatures from 500 for T close to the melting point Tm, up to 33 000 for T ≈0.7 Tm .

Heat Transfer and Fluid Transport of Supercritical CO 2 in Enhanced Geothermal System with Local Thermal Non-equilibrium Model

DOE PAGES

Zhang, Le; Luo, Feng; Xu, Ruina; ...

2014-12-31

The heat transfer and fluid transport of supercritical CO 2 in enhanced geothermal system (EGS) is studied numerically with local thermal non-equilibrium model, which accounts for the temperature difference between solid matrix and fluid components in porous media and uses two energy equations to describe heat transfer in the solid matrix and in the fluid, respectively. As compared with the previous results of our research group, the effect of local thermal non-equilibrium mainly depends on the volumetric heat transfer coefficient ah, which has a significant effect on the production temperature at reservoir outlet and thermal breakthrough time. The uniformity ofmore » volumetric heat transfer coefficient ah has little influence on the thermal breakthrough time, but the temperature difference become more obvious with time after thermal breakthrough with this simulation model. The thermal breakthrough time reduces and the effect of local thermal non-equilibrium becomes significant with decreasing ah.« less

Monte Carlo calculations of diatomic molecule gas flows including rotational mode excitation

NASA Technical Reports Server (NTRS)

Yoshikawa, K. K.; Itikawa, Y.

1976-01-01

The direct simulation Monte Carlo method was used to solve the Boltzmann equation for flows of an internally excited nonequilibrium gas, namely, of rotationally excited homonuclear diatomic nitrogen. The semi-classical transition probability model of Itikawa was investigated for its ability to simulate flow fields far from equilibrium. The behavior of diatomic nitrogen was examined for several different nonequilibrium initial states that are subjected to uniform mean flow without boundary interactions. A sample of 1000 model molecules was observed as the gas relaxed to a steady state starting from three specified initial states. The initial states considered are: (1) complete equilibrium, (2) nonequilibrium, equipartition (all rotational energy states are assigned the mean energy level obtained at equilibrium with a Boltzmann distribution at the translational temperature), and (3) nonequipartition (the mean rotational energy is different from the equilibrium mean value with respect to the translational energy states). In all cases investigated the present model satisfactorily simulated the principal features of the relaxation effects in nonequilibrium flow of diatomic molecules.

Nonequilibrium enhancement of Cooper pairing in cold fermion systems

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

Robertson, Andrew; Galitski, Victor M.

2009-12-15

Nonequilibrium stimulation of superfluidity in trapped Fermi gases is discussed by analogy to the work of Eliashberg [Nonequilibrium Superconductivity, edited by D. N. Langenberg and A. I. Larkin (North-Holland, New York, 1986)] on the microwave enhancement of superconductivity. Optical excitation of the fermions balanced by heat loss due to thermal contact with a boson bath and/or evaporative cooling enables stationary nonequilibrium states to exist. Such a state manifests as a shift of the quasiparticle spectrum to higher energies and this effectively raises the pairing transition temperature. As an illustration, we calculate the effective enhancement of Cooper pairing and superfluidity inmore » both the normal and superfluid phases for a mixture of {sup 87}Rb and {sup 6}Li in the limit of small departure from equilibrium. It is argued that in experiment the desirable effect is not limited to such small perturbations and the effective enhancement of the pairing temperature may be quite large.« less

Photoinduced Nonequilibrium Topological States in Strained Black Phosphorus

NASA Astrophysics Data System (ADS)

Liu, Hang; Sun, Jia-Tao; Cheng, Cai; Liu, Feng; Meng, Sheng

2018-06-01

Black phosphorus (BP), an elemental semiconductor, has attracted tremendous interest because it exhibits a wealth of interesting electronic and optoelectronic properties in equilibrium condition. The nonequilibrium electronic structures of bulk BP under a periodic field of laser remain unexplored, but can lead to intriguing topological optoelectronic properties. Here we show that, under the irradiation of circularly polarized light (CPL), BP exhibits a photon-dressed Floquet-Dirac semimetal state, which can be continuously tuned by changing the direction, intensity, and frequency of the incident laser. The topological phase transition from type-I to type-II Floquet-Dirac fermions manifests a new form of type-III phase, which exists in a wide range of intensities and frequencies of the incident laser. Furthermore, topological surface states exhibit nonequilibrium electron transport in a direction locked by the helicity of CPL. Our findings not only deepen our understanding of fundamental properties of BP in relation to topology but also extend optoelectronic device applications of BP to the nonequilibrium regime.

Unifying quantum heat transfer in a nonequilibrium spin-boson model with full counting statistics

NASA Astrophysics Data System (ADS)

Wang, Chen; Ren, Jie; Cao, Jianshu

2017-02-01

To study the full counting statistics of quantum heat transfer in a driven nonequilibrium spin-boson model, we develop a generalized nonequilibrium polaron-transformed Redfield equation with an auxiliary counting field. This enables us to study the impact of qubit-bath coupling ranging from weak to strong regimes. Without external modulations, we observe maximal values of both steady-state heat flux and noise power in moderate coupling regimes, below which we find that these two transport quantities are enhanced by the finite-qubit-energy bias. With external modulations, the geometric-phase-induced heat flux shows a monotonic decrease upon increasing the qubit-bath coupling at zero qubit energy bias (without bias). While under the finite-qubit-energy bias (with bias), the geometric-phase-induced heat flux exhibits an interesting reversal behavior in the strong coupling regime. Our results unify the seemingly contradictory results in weak and strong qubit-bath coupling regimes and provide detailed dissections for the quantum fluctuation of nonequilibrium heat transfer.

Direct measurement of the Einstein relation in a macroscopic, non-equilibrium system of chaotic surface waves

NASA Astrophysics Data System (ADS)

Welch, Kyle; Liebman-Pelaez, Alexander; Corwin, Eric

Equilibrium statistical mechanics is traditionally limited to thermal systems. Can it be applied to athermal, non-equilibrium systems that nonetheless satisfy the basic criteria of steady-state chaos and isotropy? We answer this question using a macroscopic system of chaotic surface waves which is, by all measures, non-equilibrium. The waves are generated in a dish of water that is vertically oscillated above a critical amplitude. We have constructed a rheometer that actively measures the drag imparted by the waves on a buoyant particle, a quantity entirely divorced in origin from the drag imparted by the fluid in which the particle floats. We also perform a separate, passive measurement, extracting a diffusion constant and effective temperature. Having directly measured all three properties (temperature, diffusion constant, and drag coefficient) we go on to show that our macroscopic, non-equilibrium case is wholly consistent with the Einstein relation, a classic result for equilibrium thermal systems.

Nonequilibrium thermodynamics of dilute polymer solutions in flow.

PubMed

Latinwo, Folarin; Hsiao, Kai-Wen; Schroeder, Charles M

2014-11-07

Modern materials processing applications and technologies often occur far from equilibrium. To this end, the processing of complex materials such as polymer melts and nanocomposites generally occurs under strong deformations and flows, conditions under which equilibrium thermodynamics does not apply. As a result, the ability to determine the nonequilibrium thermodynamic properties of polymeric materials from measurable quantities such as heat and work is a major challenge in the field. Here, we use work relations to show that nonequilibrium thermodynamic quantities such as free energy and entropy can be determined for dilute polymer solutions in flow. In this way, we determine the thermodynamic properties of DNA molecules in strong flows using a combination of simulations, kinetic theory, and single molecule experiments. We show that it is possible to calculate polymer relaxation timescales purely from polymer stretching dynamics in flow. We further observe a thermodynamic equivalence between nonequilibrium and equilibrium steady-states for polymeric systems. In this way, our results provide an improved understanding of the energetics of flowing polymer solutions.

Electrical Field Guided Electrospray Deposition for Production of Gradient Particle Patterns.

PubMed

Yan, Wei-Cheng; Xie, Jingwei; Wang, Chi-Hwa

2018-06-06

Our previous work demonstrated the uniform particle pattern formation on the substrates using electrical field guided electrospray deposition. In this work, we reported for the first time the fabrication of gradient particle patterns on glass slides using an additional point, line, or bar electrode based on our previous electrospray deposition configuration. We also demonstrated that the polydimethylsiloxane (PDMS) coating could result in the formation of uniform particle patterns instead of gradient particle patterns on glass slides using the same experimental setup. Meanwhile, we investigated the effect of experimental configurations on the gradient particle pattern formation by computational simulation. The simulation results are in line with experimental observations. The formation of gradient particle patterns was ascribed to the gradient of electric field and the corresponding focusing effect. Cell patterns can be formed on the particle patterns deposited on PDMS-coated glass slides. The formed particle patterns hold great promise for high-throughput screening of biomaterial-cell interactions and sensing.

Open quantum generalisation of Hopfield neural networks

NASA Astrophysics Data System (ADS)

Rotondo, P.; Marcuzzi, M.; Garrahan, J. P.; Lesanovsky, I.; Müller, M.

2018-03-01

We propose a new framework to understand how quantum effects may impact on the dynamics of neural networks. We implement the dynamics of neural networks in terms of Markovian open quantum systems, which allows us to treat thermal and quantum coherent effects on the same footing. In particular, we propose an open quantum generalisation of the Hopfield neural network, the simplest toy model of associative memory. We determine its phase diagram and show that quantum fluctuations give rise to a qualitatively new non-equilibrium phase. This novel phase is characterised by limit cycles corresponding to high-dimensional stationary manifolds that may be regarded as a generalisation of storage patterns to the quantum domain.

Contact line motion over substrates with spatially non-uniform properties

NASA Astrophysics Data System (ADS)

Ajaev, Vladimir; Gatapova, Elizaveta; Kabov, Oleg

2017-11-01

We develop mathematical models of moving contact lines over flat solid surfaces with spatial variation of temperature and wetting properties under the conditions when evaporation is significant. The gas phase is assumed to be pure vapor and a lubrication-type framework is employed for describing viscous flow in the liquid. Marangoni stresses at the liquid surface arise as a result of temperature variation in the vapor phase, non-equilibrium effects during evaporation at the interface, and Kelvin effect. The relative importance of these three factors is determined. Variation of wetting properties is modeled through a two-component disjoining pressure, with the main focus on spatially periodic patterns leading to time-periodic variation of the contact line speed.

First principle study of transport properties of a graphene nano structure

NASA Astrophysics Data System (ADS)

Kumar, Naveen; Sharma, Munish; Sharma, Jyoti Dhar; Ahluwalia, P. K.

2013-06-01

The first principle quantum transport calculations have been performed for graphene using Tran SIESTA which calculates transport properties using nonequilibrium Green's function method in conjunction with density-functional theory. Transmission functions, electron density of states and current-voltage characteristic have been calculated for a graphene nano structure using graphene electrodes. Transmission function, density of states and projected density of states show a discrete band structure which varies with applied voltage. The value of current is very low for applied voltage between 0.0 V to 5.0 V and lies in the range of pico ampere. In the V-I characteristic current shows non-linear fluctuating pattern with increase in voltage.

Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

2005-11-01

Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the nonequilibrium Green’s function method. The accuracy is demonstrated with a first-principles calculation on an atomic gold wire. Quantitative agreement between the full nonequilibrium Green’s function calculation and the newly derived expressions is obtained while simplifying the computational burden by several orders of magnitude. In addition, analytical models provide intuitive understanding of the conductance including nonequilibrium heating and provide a convenient way of parameterizing the physics. This is exemplified by fitting the expressions to the experimentally observed conductances through both an atomic gold wire and a hydrogen molecule.

Analysis of thermo-chemical nonequilibrium models for carbon dioxide flows

NASA Technical Reports Server (NTRS)

Rock, Stacey G.; Candler, Graham V.; Hornung, Hans G.

1992-01-01

The aerothermodynamics of thermochemical nonequilibrium carbon dioxide flows is studied. The chemical kinetics models of McKenzie and Park are implemented in separate three-dimensional computational fluid dynamics codes. The codes incorporate a five-species gas model characterized by a translational-rotational and a vibrational temperature. Solutions are obtained for flow over finite length elliptical and circular cylinders. The computed flowfields are then employed to calculate Mach-Zehnder interferograms for comparison with experimental data. The accuracy of the chemical kinetics models is determined through this comparison. Also, the methodology of the three-dimensional thermochemical nonequilibrium code is verified by the reproduction of the experiments.

The Shock Dynamics of Heterogeneous YSO Jets: 3D Simulations Meet Multi-epoch Observations

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

Hansen, E. C.; Frank, A.; Hartigan, P.

High-resolution observations of young stellar object (YSO) jets show them to be composed of many small-scale knots or clumps. In this paper, we report results of 3D numerical simulations designed to study how such clumps interact and create morphologies and kinematic patterns seen in emission line observations. Our simulations focus on clump scale dynamics by imposing velocity differences between spherical, over-dense regions, which then lead to the formation of bow shocks as faster clumps overtake slower material. We show that much of the spatial structure apparent in emission line images of jets arises from the dynamics and interactions of thesemore » bow shocks. Our simulations show a variety of time-dependent features, including bright knots associated with Mach stems where the shocks intersect, a “frothy” emission structure that arises from the presence of the Nonlinear Thin Shell Instability along the surfaces of the bow shocks, and the merging and fragmentation of clumps. Our simulations use a new non-equilibrium cooling method to produce synthetic emission maps in H α and [S ii]. These are directly compared to multi-epoch Hubble Space Telescope observations of Herbig–Haro jets. We find excellent agreement between features seen in the simulations and the observations in terms of both proper motion and morphologies. Thus we conclude that YSO jets may be dominated by heterogeneous structures and that interactions between these structures and the shocks they produce can account for many details of YSO jet evolution.« less

TWO-DIMENSIONAL MODELING OF AQUIFER REMEDIATION INFLUENCED BY SORPTION NONEQUILIBRIUM AND HYDRAULIC CONDUCTIVITY HETEROGENEITY

EPA Science Inventory

A computational model was developed to simulate aquifer remediation by pump and treat for a confined, perfectly stratified aquifer. A split-operator finite element numerical technique was utilized to incorporate flow field heterogeneity and nonequilibrium sorption into a two-dime...

Quantum-Classical Correspondence Principle for Work Distributions

NASA Astrophysics Data System (ADS)

Jarzynski, Christopher; Quan, H. T.; Rahav, Saar

2015-07-01

For closed quantum systems driven away from equilibrium, work is often defined in terms of projective measurements of initial and final energies. This definition leads to statistical distributions of work that satisfy nonequilibrium work and fluctuation relations. While this two-point measurement definition of quantum work can be justified heuristically by appeal to the first law of thermodynamics, its relationship to the classical definition of work has not been carefully examined. In this paper, we employ semiclassical methods, combined with numerical simulations of a driven quartic oscillator, to study the correspondence between classical and quantal definitions of work in systems with 1 degree of freedom. We find that a semiclassical work distribution, built from classical trajectories that connect the initial and final energies, provides an excellent approximation to the quantum work distribution when the trajectories are assigned suitable phases and are allowed to interfere. Neglecting the interferences between trajectories reduces the distribution to that of the corresponding classical process. Hence, in the semiclassical limit, the quantum work distribution converges to the classical distribution, decorated by a quantum interference pattern. We also derive the form of the quantum work distribution at the boundary between classically allowed and forbidden regions, where this distribution tunnels into the forbidden region. Our results clarify how the correspondence principle applies in the context of quantum and classical work distributions and contribute to the understanding of work and nonequilibrium work relations in the quantum regime.

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

PubMed

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

2007-09-20

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

Mapping momentum-dependent electron-phonon coupling and nonequilibrium phonon dynamics with ultrafast electron diffuse scattering

NASA Astrophysics Data System (ADS)

Stern, Mark J.; René de Cotret, Laurent P.; Otto, Martin R.; Chatelain, Robert P.; Boisvert, Jean-Philippe; Sutton, Mark; Siwick, Bradley J.

2018-04-01

Despite their fundamental role in determining material properties, detailed momentum-dependent information on the strength of electron-phonon and phonon-phonon coupling (EPC and PPC, respectively) across the entire Brillouin zone has remained elusive. Here we demonstrate that ultrafast electron diffuse scattering (UEDS) directly provides such information. By exploiting symmetry-based selection rules and time resolution, scattering from different phonon branches can be distinguished even without energy resolution. Using graphite as a model system, we show that UEDS patterns map the relative EPC and PPC strength through their profound sensitivity to photoinduced changes in phonon populations. We measure strong EPC to the K -point TO phonon of A1' symmetry (K -A1' ) and along the entire TO branch between Γ -K , not only to the Γ -E2 g phonon. We also determine that the subsequent phonon relaxation of these strongly coupled optical phonons involve three stages: decay via several identifiable channels to TA and LA phonons (1 -2 ps), intraband thermalization of the non-equilibrium TA/LA phonon populations (30 -40 ps) and interband relaxation of the TA/LA modes (115 ps). Combining UEDS with ultrafast angle-resolved photoelectron spectroscopy will yield a complete picture of the dynamics within and between electron and phonon subsystems, helping to unravel complex phases in which the intertwined nature of these systems has a strong influence on emergent properties.

Effects of resident water and non-equilibrium adsorption on the primary and enhanced coalbed methane gas recovery

NASA Astrophysics Data System (ADS)

Jahediesfanjani, Hossein

The major part of the gas in coalbed methane and shale gas reservoirs is stored as the adsorbed gas in the coal and organic materials of the black shale internal surfaces. The sorption sites in both reservoirs are composed of several macropores that contain very small pore sizes. Therefore, the adsorption/desorption is very slow process and follows a non-equilibrium trend. The time-dependency of the sorption process is further affected by the reservoir resident water. Water can diffuse into the matrix and adsorption sites, plug the pores and affect the reservoir gas production. This study presents an experimental and theoretical procedure to investigate the effects of the resident water and time-dependency of the sorption process on coalbed and shale gas primary and enhanced recovery by simultaneous CO 2/N2 injection. Series of the experiments are conducted to construct both equilibrium and non-equilibrium single and multi-component isotherms with the presence of water. A novel and rapid data interpretation technique is developed based on the nonequilibrium adsorption/desorption thermodynamics, mass conservation law, and volume filling adsorption theory. The developed technique is implemented to construct both equilibrium and non-equilibrium multi-component multi-phase isotherms from the early time experimental measurements. The non-equilibrium isotherms are incorporated in the coalbed methane/shale gas reservoir simulations to account for the time-dependency of the sorption process. The experimental results indicate that the presence of water in the sorption system reduces both carbon dioxide and nitrogen adsorption rates. Reduction in the adsorption rate for carbon dioxide is more than nitrogen. The results also indicate that the resident water reduces the adsorption ability of low rank coals more than high rank ones. The results of the multi-component sorption tests indicate that increasing the initial mole fraction of the nitrogen gas in the injected CO2/N2 mixture will increase the net carbon dioxide sequestration rate on coals in the presence of water. The optimum CO2/N2 ratio that can result in the maximum carbon dioxide sequestration rate can be obtained by conducting the experiments for various CO2/N2 ratios. The results of applying the developed non-equilibrium interpretation technique for several literature and in-house data indicate that both the equilibrium and non-equilibrium isotherms can be constructed in shorter time period (around 70 times less than the time required with the equilibrium techniques) and with higher accuracy using this method. (Abstract shortened by UMI.)

Fo-driven Rotation in the ATP Synthase Direction against the Force of F1 ATPase in the FoF1 ATP Synthase*

PubMed Central

Martin, James; Hudson, Jennifer; Hornung, Tassilo; Frasch, Wayne D.

2015-01-01

Living organisms rely on the FoF1 ATP synthase to maintain the non-equilibrium chemical gradient of ATP to ADP and phosphate that provides the primary energy source for cellular processes. How the Fo motor uses a transmembrane electrochemical ion gradient to create clockwise torque that overcomes F1 ATPase-driven counterclockwise torque at high ATP is a major unresolved question. Using single FoF1 molecules embedded in lipid bilayer nanodiscs, we now report the observation of Fo-dependent rotation of the c10 ring in the ATP synthase (clockwise) direction against the counterclockwise force of ATPase-driven rotation that occurs upon formation of a leash with Fo stator subunit a. Mutational studies indicate that the leash is important for ATP synthase activity and support a mechanism in which residues aGlu-196 and cArg-50 participate in the cytoplasmic proton half-channel to promote leash formation. PMID:25713065

Atomistic to continuum modeling of solidification microstructures

DOE PAGES

Karma, Alain; Tourret, Damien

2015-09-26

We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked tomore » experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.« less

Observation of a Discrete Time Crystal

NASA Astrophysics Data System (ADS)

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

2017-04-01

Spontaneous symmetry breaking is a key concept in the understanding of many physical phenomena, such as the formation of spatial crystals and the phase transition from paramagnetism to magnetic order. While the breaking of time translation symmetry is forbidden in equilibrium systems, it is possible for non-equilibrium Floquet driven systems to break a discrete time translation symmetry, and we present clear signatures of the formation of such a discrete time crystal. We apply a time periodic Hamiltonian to a chain of interacting spins under many-body localization conditions and observe the system's sub-harmonic response at twice that period. This spontaneous doubling of the periodicity is robust to external perturbations. We represent the spins with a linear chain of trapped 171Yb+ ions in an rf Paul trap, generate spin-spin interactions through spin-dependent optical dipole forces, and measure each spin using state-dependent fluorescence. This work is supported by the ARO Atomic Physics Program, the AFOSR MURI on Quantum Measurement and Verification, and the NSF Physics Frontier Center at JQI.

Attractive versus repulsive interactions in the Bose-Einstein condensation dynamics of relativistic field theories

NASA Astrophysics Data System (ADS)

Berges, J.; Boguslavski, K.; Chatrchyan, A.; Jaeckel, J.

2017-10-01

We study the impact of attractive self-interactions on the nonequilibrium dynamics of relativistic quantum fields with large occupancies at low momenta. Our primary focus is on Bose-Einstein condensation and nonthermal fixed points in such systems. For a model system, we consider O (N ) -symmetric scalar field theories. We use classical-statistical real-time simulations as well as a systematic 1 /N expansion of the quantum (two-particle-irreducible) effective action to next-to-leading order. When the mean self-interactions are repulsive, condensation occurs as a consequence of a universal inverse particle cascade to the zero-momentum mode with self-similar scaling behavior. For attractive mean self-interactions, the inverse cascade is absent, and the particle annihilation rate is enhanced compared to the repulsive case, which counteracts the formation of coherent field configurations. For N ≥2 , the presence of a nonvanishing conserved charge can suppress number-changing processes and lead to the formation of stable localized charge clumps, i.e., Q balls.

Evaluation of P{sub 2}O{sub 5} distribution inside the main clinker minerals by the application of EPMA method

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

Ifka, Tomáš, E-mail: tomas.ifka@savba.sk; Palou, Martin; Baraček, Jan

2014-05-01

The formation of Portland clinker phases has taken place in thermodynamically non-equilibrium state between macro-oxides CaO, SiO{sub 2}, Al{sub 2}O{sub 3}, Fe{sub 2}O{sub 3} and MgO from raw meal and P{sub 2}O{sub 5} from bone meal. The paper deals with the study of clinker minerals as solid solutions with P{sub 2}O{sub 5} during the clinkerization of raw mixture containing bone meal (BM). The ash of BM has contributed as a raw material to the formation of different clinker phases. Electron probe microanalysis (EPMA) method was used to determine the preferential distribution of P{sub 2}O{sub 5} inside calcium silicate phases andmore » its influence upon C{sub 2}S/C{sub 3}S ratio. Basing on these results, composition of solid solution of C{sub 2}S and C{sub 3}S was established.« less

Non-equilibrium condensation process in holographic superconductor with nonlinear electrodynamics

NASA Astrophysics Data System (ADS)

Liu, Yunqi; Gong, Yungui; Wang, Bin

2016-02-01

We study the non-equilibrium condensation process in a holographic superconductor with nonlinear corrections to the U (1) gauge field. We start with an asymptotic Anti-de-Sitter (AdS) black hole against a complex scalar perturbation at the initial time, and solve the dynamics of the gravitational systems in the bulk. When the black hole temperature T is smaller than a critical value T c , the scalar perturbation grows exponentially till saturation, the final state of spacetime approaches to a hairy black hole. In the bulk theory, we find the clue of the influence of nonlinear corrections in the gauge filed on the process of the scalar field condensation. We show that the bulk dynamics in the non-equilibrium process is completely consistent with the observations on the boundary order parameter. Furthermore we examine the time evolution of horizons in the bulk non-equilibrium transformation process from the bald AdS black hole to the AdS hairy hole. Both the evolution of apparent and event horizons show that the original AdS black hole configuration requires more time to finish the transformation to become a hairy black hole if there is nonlinear correction to the electromagnetic field. We generalize our non-equilibrium discussions to the holographic entanglement entropy and find that the holographic entanglement entropy can give us further understanding of the influence of the nonlinearity in the gauge field on the scalar condensation.

A molecularly based theory for electron transfer reorganization energy.

PubMed

Zhuang, Bilin; Wang, Zhen-Gang

2015-12-14

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

Coherence enhanced quantum metrology in a nonequilibrium optical molecule

NASA Astrophysics Data System (ADS)

Wang, Zhihai; Wu, Wei; Cui, Guodong; Wang, Jin

2018-03-01

We explore the quantum metrology in an optical molecular system coupled to two environments with different temperatures, using a quantum master equation beyond secular approximation. We discover that the steady-state coherence originating from and sustained by the nonequilibrium condition can enhance quantum metrology. We also study the quantitative measures of the nonequilibrium condition in terms of the curl flux, heat current and entropy production at the steady state. They are found to grow with temperature difference. However, an apparent paradox arises considering the contrary behaviors of the steady-state coherence and the nonequilibrium measures in relation to the inter-cavity coupling strength. This paradox is resolved by decomposing the heat current into a population part and a coherence part. Only the latter, the coherence part of the heat current, is tightly connected to the steady-state coherence and behaves similarly with respect to the inter-cavity coupling strength. Interestingly, the coherence part of the heat current flows from the low-temperature reservoir to the high-temperature reservoir, opposite to the direction of the population heat current. Our work offers a viable way to enhance quantum metrology for open quantum systems through steady-state coherence sustained by the nonequilibrium condition, which can be controlled and manipulated to maximize its utility. The potential applications go beyond quantum metrology and extend to areas such as device designing, quantum computation and quantum technology in general.

Wind tunnel measurements of scale-by-scale energy transfer, dissipation, advection and production/transport in equilibrium and nonequilibrium decaying turbulence

NASA Astrophysics Data System (ADS)

Valente, Pedro; Vassilicos, Christos

2012-11-01

The cornerstone assumption that Cɛ ≡ ɛL /u3 ~ constant was found to breakdown in certain nonequilibrium regions of decaying grid-generated turbulence with wide power-law near -5/3 spectra where the behaviour of Cɛ is, instead, very close to Cɛ ~ ReL- 1 (Valente & Vassilicos, 2012 [Phys. Rev. Lett. 108, 214503]). We investigate nonequilibrium turbulence by measuring with two cross wire anemometers the downstream evolution of the scale-by-scale energy transfer, dissipation, advection, production and transport in the lee of a square-mesh grid and compare with a region of equilibrium turbulence. For the nonequilibrium case it is shown that the production and transport terms are negligible for scales smaller than about a third of L. For both cases it is shown that the peak of the scale-by-scale energy transfer scales as u3 / L which is the expected behaviour for equilibrium turbulence. However, for the nonequilibrium case this implies an imbalance between the energy transfer to the small scales and the dissipation. This imbalance is reflected on the small-scale advection which becomes larger in proportion to the maximum energy transfer as the turbulence decays whereas it stays proportionally constant in the equilibrium case. P. V. acknowledges the financial support from Fundação para a Ciência e a Tecnologia (SFRH/BD/61223/2009, cofinanced by POPH/FSE).

Morphology-Induced Collective Behaviors: Dynamic Pattern Formation in Water-Floating Elements

PubMed Central

Nakajima, Kohei; Ngouabeu, Aubery Marchel Tientcheu; Miyashita, Shuhei; Göldi, Maurice; Füchslin, Rudolf Marcel; Pfeifer, Rolf

2012-01-01

Complex systems involving many interacting elements often organize into patterns. Two types of pattern formation can be distinguished, static and dynamic. Static pattern formation means that the resulting structure constitutes a thermodynamic equilibrium whose pattern formation can be understood in terms of the minimization of free energy, while dynamic pattern formation indicates that the system is permanently dissipating energy and not in equilibrium. In this paper, we report experimental results showing that the morphology of elements plays a significant role in dynamic pattern formation. We prepared three different shapes of elements (circles, squares, and triangles) floating in a water-filled container, in which each of the shapes has two types: active elements that were capable of self-agitation with vibration motors, and passive elements that were mere floating tiles. The system was purely decentralized: that is, elements interacted locally, and subsequently elicited global patterns in a process called self-organized segregation. We showed that, according to the morphology of the selected elements, a different type of segregation occurs. Also, we quantitatively characterized both the local interaction regime and the resulting global behavior for each type of segregation by means of information theoretic quantities, and showed the difference for each case in detail, while offering speculation on the mechanism causing this phenomenon. PMID:22715370

Mathematical study on robust tissue pattern formation in growing epididymal tubule.

PubMed

Hirashima, Tsuyoshi

2016-10-21

Tissue pattern formation during development is a reproducible morphogenetic process organized by a series of kinetic cellular activities, leading to the building of functional and stable organs. Recent studies focusing on mechanical aspects have revealed physical mechanisms on how the cellular activities contribute to the formation of reproducible tissue patterns; however, the understanding for what factors achieve the reproducibility of such patterning and how it occurs is far from complete. Here, I focus on a tube pattern formation during murine epididymal development, and show that two factors influencing physical design for the patterning, the proliferative zone within the tubule and the viscosity of tissues surrounding to the tubule, control the reproducibility of epididymal tubule pattern, using a mathematical model based on experimental data. Extensive numerical simulation of the simple mathematical model revealed that a spatially localized proliferative zone within the tubule, observed in experiments, results in more reproducible tubule pattern. Moreover, I found that the viscosity of tissues surrounding to the tubule imposes a trade-off regarding pattern reproducibility and spatial accuracy relating to the region where the tubule pattern is formed. This indicates an existence of optimality in material properties of tissues for the robust patterning of epididymal tubule. The results obtained by numerical analysis based on experimental observations provide a general insight on how physical design realizes robust tissue pattern formation. Copyright © 2016 Elsevier Ltd. All rights reserved.

Reorganization of the human central nervous system.

PubMed

Schalow, G; Zäch, G A

2000-10-01

The key strategies on which the discovery of the functional organization of the central nervous system (CNS) under physiologic and pathophysiologic conditions have been based included (1) our measurements of phase and frequency coordination between the firings of alpha- and gamma-motoneurons and secondary muscle spindle afferents in the human spinal cord, (2) knowledge on CNS reorganization derived upon the improvement of the functions of the lesioned CNS in our patients in the short-term memory and the long-term memory (reorganization), and (3) the dynamic pattern approach for re-learning rhythmic coordinated behavior. The theory of self-organization and pattern formation in nonequilibrium systems is explicitly related to our measurements of the natural firing patterns of sets of identified single neurons in the human spinal premotor network and re-learned coordinated movements following spinal cord and brain lesions. Therapy induced cell proliferation, and maybe, neurogenesis seem to contribute to the host of structural changes during the process of re-learning of the lesioned CNS. So far, coordinated functions like movements could substantially be improved in every of the more than 100 patients with a CNS lesion by applying coordination dynamic therapy. As suggested by the data of our patients on re-learning, the human CNS seems to have a second integrative strategy for learning, re-learning, storing and recalling, which makes an essential contribution of the functional plasticity following a CNS lesion. A method has been developed by us for the simultaneous recording with wire electrodes of extracellular action potentials from single human afferent and efferent nerve fibres of undamaged sacral nerve roots. A classification scheme of the nerve fibres in the human peripheral nervous system (PNS) could be set up in which the individual classes of nerve fibres are characterized by group conduction velocities and group nerve fibre diameters. Natural impulse patterns of several identified single afferent and efferent nerve fibres (motoneuron axons) were extracted from multi-unit impulse patterns, and human CNS functions could be analyzed under physiologic and pathophysiologic conditions. With our discovery of premotor spinal oscillators it became possible to judge upon CNS neuronal network organization based on the firing patterns of these spinal oscillators and their driving afferents. Since motoneurons fire occasionally for low activation and oscillatory for high activation, the coherent organization of subnetworks to generate macroscopic function is very complex and for the time being, may be best described by the theory of coordination dynamics. Since oscillatory firing has also been observed by us in single motor unit firing patterns measured electromyographically, it seems possible to follow up therapeutic intervention in patients with spinal cord and brain lesions not only based on the activity levels and phases of motor programs during locomotion but also based on the physiologic and pathophysiologic firing patterns and recruitment of spinal oscillators. The improvement of the coordination dynamics of the CNS can be partly measured directly by rhythmicity upon the patient performing rhythmic movements coordinated up to milliseconds. Since rhythmic dynamic, coordinated, stereotyped movements are mainly located in the spinal cord and only little supraspinal drive is necessary to initiate, maintain, and terminate them, rhythmic, dynamic, coordinated movements were used in therapy to enforce reorganization of the lesioned CNS by improving the self-organization and relative coordination of spinal oscillators (and their interactions with occasionally firing motoneurons) which became pathologic in their firing following CNS lesion. Paraparetic, tetraparetic spinal cord and brain-lesioned patients re-learned running and other movements by an oscillator formation and coordination dynamic therapy. Our development in neurorehabilitation is in accordance with those of theoretical and computational neurosciences which deal with the self-organization of neuronal networks. In particular, jumping on a springboard 'in-phase' and in 'anti-phase' to re-learn phase relations of oscillator coupling can be understood in the framework of the Haken-Kelso-Bunz coordination dynamic model. By introducing broken symmetry, intention, learning and spasticity in the landscape of the potential function of the integrated CNS activity, the change in self-organization becomes understandable. Movement patterns re-learned by oscillator formation and coordination dynamic therapy evolve from reorganization and regeneration of the lesioned CNS by cooperative and competitive interplay between intrinsic coordination dynamics, extrinsic therapy related inputs with physiologic re-afferent input, including intention, motivation, supervised learning, interpersonal coordination, and genetic constraints including neurogenesis. (ABSTRACT TRUNCATED)

Comparison of equilibrium and non-equilibrium distribution coefficients for the human drug carbamazepine

USDA-ARS?s Scientific Manuscript database

The distribution coefficient (KD) for the human drug carbamazepine was measured using a non-equilibrium technique. Repacked soil columns were prepared using an Airport silt loam (Typic Natrustalf) with an average organic matter content of 2.45%. Carbamazepine solutions were then leached through th...